Precipitation Modeling in Nitriding in Fe-M Binary System

NASA Astrophysics Data System (ADS)

Tomio, Yusaku; Miyamoto, Goro; Furuhara, Tadashi

2016-10-01

Precipitation of fine alloy nitrides near the specimen surface results in significant surface hardening in nitriding of alloyed steels. In this study, a simulation model of alloy nitride precipitation during nitriding is developed for Fe-M binary system based upon the Kampmann-Wagner numerical model in order to predict variations in the distribution of precipitates with depth. The model can predict the number density, average radius, and volume fraction of alloy nitrides as a function of depth from the surface and nitriding time. By a comparison with the experimental observation in a nitrided Fe-Cr alloy, it was found that the model can predict successfully the observed particle distribution from the surface into depth when appropriate solubility of CrN, interfacial energy between CrN and α, and nitrogen flux at the surface are selected.

Human Brain Modeling with Its Anatomical Structure and Realistic Material Properties for Brain Injury Prediction.

PubMed

Atsumi, Noritoshi; Nakahira, Yuko; Tanaka, Eiichi; Iwamoto, Masami

2018-05-01

Impairments of executive brain function after traumatic brain injury (TBI) due to head impacts in traffic accidents need to be obviated. Finite element (FE) analyses with a human brain model facilitate understanding of the TBI mechanisms. However, conventional brain FE models do not suitably describe the anatomical structure in the deep brain, which is a critical region for executive brain function, and the material properties of brain parenchyma. In this study, for better TBI prediction, a novel brain FE model with anatomical structure in the deep brain was developed. The developed model comprises a constitutive model of brain parenchyma considering anisotropy and strain rate dependency. Validation was performed against postmortem human subject test data associated with brain deformation during head impact. Brain injury analyses were performed using head acceleration curves obtained from reconstruction analysis of rear-end collision with a human whole-body FE model. The difference in structure was found to affect the regions of strain concentration, while the difference in material model contributed to the peak strain value. The injury prediction result by the proposed model was consistent with the characteristics in the neuroimaging data of TBI patients due to traffic accidents.

Finite element modeling of sound transmission with perforations of tympanic membrane

PubMed Central

Gan, Rong Z.; Cheng, Tao; Dai, Chenkai; Yang, Fan; Wood, Mark W.

2009-01-01

A three-dimensional finite element (FE) model of human ear with structures of the external ear canal, middle ear, and cochlea has been developed recently. In this paper, the FE model was used to predict the effect of tympanic membrane (TM) perforations on sound transmission through the middle ear. Two perforations were made in the posterior-inferior quadrant and inferior site of the TM in the model with areas of 1.33 and 0.82 mm2, respectively. These perforations were also created in human temporal bones with the same size and location. The vibrations of the TM (umbo) and stapes footplate were calculated from the model and measured from the temporal bones using laser Doppler vibrometers. The sound pressure in the middle ear cavity was derived from the model and measured from the bones. The results demonstrate that the TM perforations can be simulated in the FE model with geometrical visualization. The FE model provides reasonable predictions on effects of perforation size and location on middle ear transfer function. The middle ear structure-function relationship can be revealed with multi-field coupled FE analysis. PMID:19603881

Efficient finite element modelling for the investigation of the dynamic behaviour of a structure with bolted joints

NASA Astrophysics Data System (ADS)

Omar, R.; Rani, M. N. Abdul; Yunus, M. A.; Mirza, W. I. I. Wan Iskandar; Zin, M. S. Mohd

2018-04-01

A simple structure with bolted joints consists of the structural components, bolts and nuts. There are several methods to model the structures with bolted joints, however there is no reliable, efficient and economic modelling methods that can accurately predict its dynamics behaviour. Explained in this paper is an investigation that was conducted to obtain an appropriate modelling method for bolted joints. This was carried out by evaluating four different finite element (FE) models of the assembled plates and bolts namely the solid plates-bolts model, plates without bolt model, hybrid plates-bolts model and simplified plates-bolts model. FE modal analysis was conducted for all four initial FE models of the bolted joints. Results of the FE modal analysis were compared with the experimental modal analysis (EMA) results. EMA was performed to extract the natural frequencies and mode shapes of the test physical structure with bolted joints. Evaluation was made by comparing the number of nodes, number of elements, elapsed computer processing unit (CPU) time, and the total percentage of errors of each initial FE model when compared with EMA result. The evaluation showed that the simplified plates-bolts model could most accurately predict the dynamic behaviour of the structure with bolted joints. This study proved that the reliable, efficient and economic modelling of bolted joints, mainly the representation of the bolting, has played a crucial element in ensuring the accuracy of the dynamic behaviour prediction.

Quantitative computed tomography-based predictions of vertebral strength in anterior bending.

PubMed

Buckley, Jenni M; Cheng, Liu; Loo, Kenneth; Slyfield, Craig; Xu, Zheng

2007-04-20

This study examined the ability of QCT-based structural assessment techniques to predict vertebral strength in anterior bending. The purpose of this study was to compare the abilities of QCT-based bone mineral density (BMD), mechanics of solids models (MOS), e.g., bending rigidity, and finite element analyses (FE) to predict the strength of isolated vertebral bodies under anterior bending boundary conditions. Although the relative performance of QCT-based structural measures is well established for uniform compression, the ability of these techniques to predict vertebral strength under nonuniform loading conditions has not yet been established. Thirty human thoracic vertebrae from 30 donors (T9-T10, 20 female, 10 male; 87 +/- 5 years of age) were QCT scanned and destructively tested in anterior bending using an industrial robot arm. The QCT scans were processed to generate specimen-specific FE models as well as trabecular bone mineral density (tBMD), integral bone mineral density (iBMD), and MOS measures, such as axial and bending rigidities. Vertebral strength in anterior bending was poorly to moderately predicted by QCT-based BMD and MOS measures (R2 = 0.14-0.22). QCT-based FE models were better strength predictors (R2 = 0.34-0.40); however, their predictive performance was not statistically different from MOS bending rigidity (P > 0.05). Our results suggest that the poor clinical performance of noninvasive structural measures may be due to their inability to predict vertebral strength under bending loads. While their performance was not statistically better than MOS bending rigidities, QCT-based FE models were moderate predictors of both compressive and bending loads at failure, suggesting that this technique has the potential for strength prediction under nonuniform loads. The current FE modeling strategy is insufficient, however, and significant modifications must be made to better mimic whole bone elastic and inelastic material behavior.

Regression modeling and prediction of road sweeping brush load characteristics from finite element analysis and experimental results.

PubMed

Wang, Chong; Sun, Qun; Wahab, Magd Abdel; Zhang, Xingyu; Xu, Limin

2015-09-01

Rotary cup brushes mounted on each side of a road sweeper undertake heavy debris removal tasks but the characteristics have not been well known until recently. A Finite Element (FE) model that can analyze brush deformation and predict brush characteristics have been developed to investigate the sweeping efficiency and to assist the controller design. However, the FE model requires large amount of CPU time to simulate each brush design and operating scenario, which may affect its applications in a real-time system. This study develops a mathematical regression model to summarize the FE modeled results. The complex brush load characteristic curves were statistically analyzed to quantify the effects of cross-section, length, mounting angle, displacement and rotational speed etc. The data were then fitted by a multiple variable regression model using the maximum likelihood method. The fitted results showed good agreement with the FE analysis results and experimental results, suggesting that the mathematical regression model may be directly used in a real-time system to predict characteristics of different brushes under varying operating conditions. The methodology may also be used in the design and optimization of rotary brush tools. Copyright © 2015 Elsevier Ltd. All rights reserved.

Thermal Modeling of Al-Al and Al-Steel Friction Stir Spot Welding

NASA Astrophysics Data System (ADS)

Jedrasiak, P.; Shercliff, H. R.; Reilly, A.; McShane, G. J.; Chen, Y. C.; Wang, L.; Robson, J.; Prangnell, P.

2016-09-01

This paper presents a finite element thermal model for similar and dissimilar alloy friction stir spot welding (FSSW). The model is calibrated and validated using instrumented lap joints in Al-Al and Al-Fe automotive sheet alloys. The model successfully predicts the thermal histories for a range of process conditions. The resulting temperature histories are used to predict the growth of intermetallic phases at the interface in Al-Fe welds. Temperature predictions were used to study the evolution of hardness of a precipitation-hardened aluminum alloy during post-weld aging after FSSW.

Assessing bioavailability levels of metals in effluent-affected rivers: effect of Fe(III) and chelating agents on the distribution of metal speciation.

PubMed

Han, Shuping; Naito, Wataru; Masunaga, Shigeki

To assess the effects of Fe(III) and anthropogenic ligands on the bioavailability of Ni, Cu, Zn, and Pb, concentrations of bioavailable metals were measured by the DGT (diffusive gradients in thin films) method in some urban rivers, and were compared with concentrations calculated by a chemical equilibrium model (WHAM 7.0). Assuming that dissolved Fe(III) (<0.45 μm membrane filtered) was in equilibrium with colloidal iron oxide, the WHAM 7.0 model estimated that bioavailable concentrations of Ni, Cu, and Zn were slightly higher than the corresponding values estimated assuming that dissolved Fe(III) was absent. In contrast, lower levels of free Pb were predicted by the WHAM 7.0 model when dissolved Fe(III) was included. Estimates showed that most of the dissolved Pb was present as colloidal iron-Pb complex. Ethylene-diamine-tetra-acetic acid (EDTA) concentrations at sampling sites were predicted from the relationship between EDTA and the calculated bioavailable concentration of Zn. When both colloidal iron and predicted EDTA concentrations were included in the WHAM 7.0 calculations, dissolved metals showed a strong tendency to form EDTA complexes, in the order Ni > Cu > Zn > Pb. With the inclusion of EDTA, bioavailable concentrations of Ni, Cu, and Zn predicted by WHAM 7.0 were different from those predicted considering only humic substances and colloidal iron.

Atmospheric Dissolved Iron Depostiion to the Global Oceans: Effects of Oxalate-Promoted Fe Dissolution, Photochemical Redox Cycling, and Dust Mineralogy

NASA Technical Reports Server (NTRS)

Johnson, M. S.; Meskhidze, N.

2013-01-01

Mineral dust deposition is suggested to be a significant atmospheric supply pathway of bioavailable iron (Fe) to Fe-depleted surface oceans. In this study, mineral dust and dissolved Fe (Fed) deposition rates are predicted for March 2009 to February 2010 using the 3-D chemical transport model GEOS-Chem implemented with a comprehensive dust-Fe dissolution scheme. The model simulates Fed production during the atmospheric transport of mineral dust taking into account inorganic and organic (oxalate)-promoted Fe dissolution processes, photochemical redox cycling between ferric (Fe(III)) and ferrous (Fe(II)) forms of Fe, dissolution of three different Fe-containing minerals (hematite, goethite, and aluminosilicates), and detailed mineralogy of windblown dust from the major desert regions. Our calculations suggest that during the yearlong simulation is approximately 0.26 Tg (1 Tg = 1012 g) of Fed was deposited to global oceanic regions. Compared to simulations only taking into account proton-promoted Fe dissolution, the addition of oxalate to the dust-Fe mobilization scheme increased total annual model-predicted Fed deposition to global oceanic regions by approximately 75%. The implementation of Fe(II)/Fe(III) photochemical redox cycling in the model allows for the distinction between different oxidation states of deposited Fed. Our calculations suggest that during the daytime, large fractions of Fed deposited to the global oceans is likely to be in Fe(II) form, while nocturnal fluxes of Fed are largely in Fe(III) form. Model simulations also show that atmospheric fluxes of Fed can be strongly influenced by the mineralogy of Fe-containing compounds. This study shows that Fed deposition to the oceans is controlled by total dust-Fe mass concentrations, mineralogy, the surface area of dust particles, atmospheric chemical composition, cloud processing, and meteorological parameters and exhibits complex and spatiotemporally variable patterns. Our study suggests that the explicit model representation of individual processes leading to Fed production within mineral dust are needed to improve the understanding of the atmospheric Fe cycle, and quantify the effect of dust-Fe on ocean biological productivity, carbon cycle, and climate.

A voxel-based finite element model for the prediction of bladder deformation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chai Xiangfei; Herk, Marcel van; Hulshof, Maarten C. C. M.

2012-01-15

Purpose: A finite element (FE) bladder model was previously developed to predict bladder deformation caused by bladder filling change. However, two factors prevent a wide application of FE models: (1) the labor required to construct a FE model with high quality mesh and (2) long computation time needed to construct the FE model and solve the FE equations. In this work, we address these issues by constructing a low-resolution voxel-based FE bladder model directly from the binary segmentation images and compare the accuracy and computational efficiency of the voxel-based model used to simulate bladder deformation with those of a classicalmore » FE model with a tetrahedral mesh. Methods: For ten healthy volunteers, a series of MRI scans of the pelvic region was recorded at regular intervals of 10 min over 1 h. For this series of scans, the bladder volume gradually increased while rectal volume remained constant. All pelvic structures were defined from a reference image for each volunteer, including bladder wall, small bowel, prostate (male), uterus (female), rectum, pelvic bone, spine, and the rest of the body. Four separate FE models were constructed from these structures: one with a tetrahedral mesh (used in previous study), one with a uniform hexahedral mesh, one with a nonuniform hexahedral mesh, and one with a low-resolution nonuniform hexahedral mesh. Appropriate material properties were assigned to all structures and uniform pressure was applied to the inner bladder wall to simulate bladder deformation from urine inflow. Performance of the hexahedral meshes was evaluated against the performance of the standard tetrahedral mesh by comparing the accuracy of bladder shape prediction and computational efficiency. Results: FE model with a hexahedral mesh can be quickly and automatically constructed. No substantial differences were observed between the simulation results of the tetrahedral mesh and hexahedral meshes (<1% difference in mean dice similarity coefficient to manual contours and <0.02 cm difference in mean standard deviation of residual errors). The average equation solving time (without manual intervention) for the first two types of hexahedral meshes increased to 2.3 h and 2.6 h compared to the 1.1 h needed for the tetrahedral mesh, however, the low-resolution nonuniform hexahedral mesh dramatically decreased the equation solving time to 3 min without reducing accuracy. Conclusions: Voxel-based mesh generation allows fast, automatic, and robust creation of finite element bladder models directly from binary segmentation images without user intervention. Even the low-resolution voxel-based hexahedral mesh yields comparable accuracy in bladder shape prediction and more than 20 times faster in computational speed compared to the tetrahedral mesh. This approach makes it more feasible and accessible to apply FE method to model bladder deformation in adaptive radiotherapy.« less

The Sequential Application of Macroalgal Biosorbents for the Bioremediation of a Complex Industrial Effluent

PubMed Central

Kidgell, Joel T.; de Nys, Rocky; Paul, Nicholas A.; Roberts, David A.

2014-01-01

Fe-treated biochar and raw biochar produced from macroalgae are effective biosorbents of metalloids and metals, respectively. However, the treatment of complex effluents that contain both metalloid and metal contaminants presents a challenging scenario. We test a multiple-biosorbent approach to bioremediation using Fe-biochar and biochar to remediate both metalloids and metals from the effluent from a coal-fired power station. First, a model was derived from published data for this effluent to predict the biosorption of 21 elements by Fe-biochar and biochar. The modelled outputs were then used to design biosorption experiments using Fe-biochar and biochar, both simultaneously and in sequence, to treat effluent containing multiple contaminants in excess of water quality criteria. The waste water was produced during ash disposal at an Australian coal-fired power station. The application of Fe-biochar and biochar, either simultaneously or sequentially, resulted in a more comprehensive remediation of metalloids and metals compared to either biosorbent used individually. The most effective treatment was the sequential use of Fe-biochar to remove metalloids from the waste water, followed by biochar to remove metals. Al, Cd, Cr, Cu, Mn, Ni, Pb, Zn were reduced to the lowest concentration following the sequential application of the two biosorbents, and their final concentrations were predicted by the model. Overall, 17 of the 21 elements measured were remediated to, or below, the concentrations that were predicted by the model. Both metalloids and metals can be remediated from complex effluent using biosorbents with different characteristics but derived from a single feedstock. Furthermore, the extent of remediation can be predicted for similar effluents using additive models. PMID:25061756

Development of structural and material clavicle response corridors under axial compression and three point bending loading for clavicle finite element model validation.

PubMed

Zhang, Qi; Kindig, Matthew; Li, Zuoping; Crandall, Jeff R; Kerrigan, Jason R

2014-08-22

Clavicle injuries were frequently observed in automotive side and frontal crashes. Finite element (FE) models have been developed to understand the injury mechanism, although no clavicle loading response corridors yet exist in the literature to ensure the model response biofidelity. Moreover, the typically developed structural level (e.g., force-deflection) response corridors were shown to be insufficient for verifying the injury prediction capacity of FE model, which usually is based on strain related injury criteria. Therefore, the purpose of this study is to develop both the structural (force vs deflection) and material level (strain vs force) clavicle response corridors for validating FE models for injury risk modeling. 20 Clavicles were loaded to failure under loading conditions representative of side and frontal crashes respectively, half of which in axial compression, and the other half in three point bending. Both structural and material response corridors were developed for each loading condition. FE model that can accurately predict structural response and strain level provides a more useful tool in injury risk modeling and prediction. The corridor development method in this study could also be extended to develop corridors for other components of the human body. Copyright © 2014 Elsevier Ltd. All rights reserved.

Finite Element Model of the Knee for Investigation of Injury Mechanisms: Development and Validation

PubMed Central

Kiapour, Ali; Kiapour, Ata M.; Kaul, Vikas; Quatman, Carmen E.; Wordeman, Samuel C.; Hewett, Timothy E.; Demetropoulos, Constantine K.; Goel, Vijay K.

2014-01-01

Multiple computational models have been developed to study knee biomechanics. However, the majority of these models are mainly validated against a limited range of loading conditions and/or do not include sufficient details of the critical anatomical structures within the joint. Due to the multifactorial dynamic nature of knee injuries, anatomic finite element (FE) models validated against multiple factors under a broad range of loading conditions are necessary. This study presents a validated FE model of the lower extremity with an anatomically accurate representation of the knee joint. The model was validated against tibiofemoral kinematics, ligaments strain/force, and articular cartilage pressure data measured directly from static, quasi-static, and dynamic cadaveric experiments. Strong correlations were observed between model predictions and experimental data (r > 0.8 and p < 0.0005 for all comparisons). FE predictions showed low deviations (root-mean-square (RMS) error) from average experimental data under all modes of static and quasi-static loading, falling within 2.5 deg of tibiofemoral rotation, 1% of anterior cruciate ligament (ACL) and medial collateral ligament (MCL) strains, 17 N of ACL load, and 1 mm of tibiofemoral center of pressure. Similarly, the FE model was able to accurately predict tibiofemoral kinematics and ACL and MCL strains during simulated bipedal landings (dynamic loading). In addition to minimal deviation from direct cadaveric measurements, all model predictions fell within 95% confidence intervals of the average experimental data. Agreement between model predictions and experimental data demonstrates the ability of the developed model to predict the kinematics of the human knee joint as well as the complex, nonuniform stress and strain fields that occur in biological soft tissue. Such a model will facilitate the in-depth understanding of a multitude of potential knee injury mechanisms with special emphasis on ACL injury. PMID:24763546

Experiments, constitutive modeling and FE simulations of the impact behavior of Molybdenum

NASA Astrophysics Data System (ADS)

Kleiser, Geremy; Revil-Baudard, Benoit

For polycrystalline high-purity molybdenum the feasibility of a Taylor test is questionable because the very large tensile stresses generated at impact would result in disintegration of the specimen. We report an experimental investigation and new model to account simultaneously for the experimentally observed anisotropy, tension-compression asymmetry and strain-rate sensitivity of this material. To ensure high-fidelity predictions, a fully-implicit algorithm was used for implementing the new model in the FE code ABAQUS. Based on model predictions, the impact velocity range was established for which specimens may be recovered. Taylor impact tests in this range (140-165 m/s) were successfully conducted for different specimen taken along the rolling direction (RD), the transverse direction and 45o to the RD. Comparison between the measured profiles of impact specimens and FE model predictions show excellent agreement. Furthermore, simulations were performed to gain understanding of the dynamic event: time evolution of the pressure, the extent of plastic deformation, distribution of plastic strain rates, and transition to quasi-stable deformation occurs.

The influence of ligament modelling strategies on the predictive capability of finite element models of the human knee joint.

PubMed

Naghibi Beidokhti, Hamid; Janssen, Dennis; van de Groes, Sebastiaan; Hazrati, Javad; Van den Boogaard, Ton; Verdonschot, Nico

2017-12-08

In finite element (FE) models knee ligaments can represented either by a group of one-dimensional springs, or by three-dimensional continuum elements based on segmentations. Continuum models closer approximate the anatomy, and facilitate ligament wrapping, while spring models are computationally less expensive. The mechanical properties of ligaments can be based on literature, or adjusted specifically for the subject. In the current study we investigated the effect of ligament modelling strategy on the predictive capability of FE models of the human knee joint. The effect of literature-based versus specimen-specific optimized material parameters was evaluated. Experiments were performed on three human cadaver knees, which were modelled in FE models with ligaments represented either using springs, or using continuum representations. In spring representation collateral ligaments were each modelled with three and cruciate ligaments with two single-element bundles. Stiffness parameters and pre-strains were optimized based on laxity tests for both approaches. Validation experiments were conducted to evaluate the outcomes of the FE models. Models (both spring and continuum) with subject-specific properties improved the predicted kinematics and contact outcome parameters. Models incorporating literature-based parameters, and particularly the spring models (with the representations implemented in this study), led to relatively high errors in kinematics and contact pressures. Using a continuum modelling approach resulted in more accurate contact outcome variables than the spring representation with two (cruciate ligaments) and three (collateral ligaments) single-element-bundle representations. However, when the prediction of joint kinematics is of main interest, spring ligament models provide a faster option with acceptable outcome. Copyright © 2017 Elsevier Ltd. All rights reserved.

Knowledge Based Cloud FE Simulation of Sheet Metal Forming Processes.

PubMed

Zhou, Du; Yuan, Xi; Gao, Haoxiang; Wang, Ailing; Liu, Jun; El Fakir, Omer; Politis, Denis J; Wang, Liliang; Lin, Jianguo

2016-12-13

The use of Finite Element (FE) simulation software to adequately predict the outcome of sheet metal forming processes is crucial to enhancing the efficiency and lowering the development time of such processes, whilst reducing costs involved in trial-and-error prototyping. Recent focus on the substitution of steel components with aluminum alloy alternatives in the automotive and aerospace sectors has increased the need to simulate the forming behavior of such alloys for ever more complex component geometries. However these alloys, and in particular their high strength variants, exhibit limited formability at room temperature, and high temperature manufacturing technologies have been developed to form them. Consequently, advanced constitutive models are required to reflect the associated temperature and strain rate effects. Simulating such behavior is computationally very expensive using conventional FE simulation techniques. This paper presents a novel Knowledge Based Cloud FE (KBC-FE) simulation technique that combines advanced material and friction models with conventional FE simulations in an efficient manner thus enhancing the capability of commercial simulation software packages. The application of these methods is demonstrated through two example case studies, namely: the prediction of a material's forming limit under hot stamping conditions, and the tool life prediction under multi-cycle loading conditions.

Knowledge Based Cloud FE Simulation of Sheet Metal Forming Processes

PubMed Central

Zhou, Du; Yuan, Xi; Gao, Haoxiang; Wang, Ailing; Liu, Jun; El Fakir, Omer; Politis, Denis J.; Wang, Liliang; Lin, Jianguo

2016-01-01

The use of Finite Element (FE) simulation software to adequately predict the outcome of sheet metal forming processes is crucial to enhancing the efficiency and lowering the development time of such processes, whilst reducing costs involved in trial-and-error prototyping. Recent focus on the substitution of steel components with aluminum alloy alternatives in the automotive and aerospace sectors has increased the need to simulate the forming behavior of such alloys for ever more complex component geometries. However these alloys, and in particular their high strength variants, exhibit limited formability at room temperature, and high temperature manufacturing technologies have been developed to form them. Consequently, advanced constitutive models are required to reflect the associated temperature and strain rate effects. Simulating such behavior is computationally very expensive using conventional FE simulation techniques. This paper presents a novel Knowledge Based Cloud FE (KBC-FE) simulation technique that combines advanced material and friction models with conventional FE simulations in an efficient manner thus enhancing the capability of commercial simulation software packages. The application of these methods is demonstrated through two example case studies, namely: the prediction of a material's forming limit under hot stamping conditions, and the tool life prediction under multi-cycle loading conditions. PMID:28060298

Modeling Fe II Emission and Revised Fe II (UV) Empirical Templates for the Seyfert 1 Galaxy I Zw 1

NASA Astrophysics Data System (ADS)

Bruhweiler, F.; Verner, E.

2008-03-01

We use the narrow-lined broad-line region (BLR) of the Seyfert 1 galaxy, I Zw 1, as a laboratory for modeling the ultraviolet (UV) Fe II 2100-3050 Å emission complex. We calculate a grid of Fe II emission spectra representative of BLR clouds and compare them with the observed I Zw 1 spectrum. Our predicted spectrum for log [nH/(cm -3) ] = 11.0, log [ΦH/(cm -2 s-1) ] = 20.5, and ξ/(1 km s-1) = 20, using Cloudy and an 830 level model atom for Fe II with energies up to 14.06 eV, gives a better fit to the UV Fe II emission than models with fewer levels. Our analysis indicates (1) the observed UV Fe II emission must be corrected for an underlying Fe II pseudocontinuum; (2) Fe II emission peaks can be misidentified as that of other ions in active galactic nuclei (AGNs) with narrow-lined BLRs possibly affecting deduced physical parameters; (3) the shape of 4200-4700 Å Fe II emission in I Zw 1 and other AGNs is a relative indicator of narrow-line region (NLR) and BLR Fe II emission; (4) predicted ratios of Lyα, C III], and Fe II emission relative to Mg II λ2800 agree with extinction corrected observed I Zw 1 fluxes, except for C IV λ1549 (5) the sensitivity of Fe II emission strength to microturbulence ξ casts doubt on existing relative Fe/Mg abundances derived from Fe II (UV)/Mg II flux ratios. Our calculated Fe II emission spectra, suitable for BLRs in AGNs, are available at http://iacs.cua.edu/people/verner/FeII. Based on observations made with the NASA/ESA Hubble Space Telescope, obtained at the Space Telescope Science Institute, which is operated by the Association of Universities for Research in Astronomy, Inc., under NASA contract NAS 05-26555.

A Structural Molar Volume Model for Oxide Melts Part III: Fe Oxide-Containing Melts

NASA Astrophysics Data System (ADS)

Thibodeau, Eric; Gheribi, Aimen E.; Jung, In-Ho

2016-04-01

As part III of this series, the model is extended to iron oxide-containing melts. All available experimental data in the FeO-Fe2O3-Na2O-K2O-MgO-CaO-MnO-Al2O3-SiO2 system were critically evaluated based on the experimental condition. The variations of FeO and Fe2O3 in the melts were taken into account by using FactSage to calculate the Fe2+/Fe3+ distribution. The molar volume model with unary and binary model parameters can be used to predict the molar volume of the molten oxide of the Li2O-Na2O-K2O-MgO-CaO-MnO-PbO-FeO-Fe2O3-Al2O3-SiO2 system in the entire range of compositions, temperatures, and oxygen partial pressures from Fe saturation to 1 atm pressure.

Predictive modeling of crystal accumulation in high-level waste glass melters processing radioactive waste

DOE Office of Scientific and Technical Information (OSTI.GOV)

Matyáš, Josef; Gervasio, Vivianaluxa; Sannoh, Sulaiman E.

The effectiveness of HLW vitrification is limited by precipitation/accumulation of spinel crystals [(Fe, Ni, Mn, Zn)(Fe, Cr)2O4] in the glass discharge riser of Joule-heated ceramic melters during idling. These crystals do not affect glass durability; however, if accumulated in thick layer, they can clog the melter and prevent discharge of molten glass into canisters. To address this problem, an empirical model was developed that can predict thicknesses of accumulated layers as a function of glass composition. This model predicts well the accumulation of single crystals and/or small-scale agglomerates, but, excessive agglomeration observed in high-Ni-Fe glass resulted in an under-prediction ofmore » accumulated layers, which gradually worsen over time as an increased number of agglomerates formed. Accumulation rate of ~53.8 ± 3.7 µm/h determined for this glass will result in ~26 mm thick layer in 20 days of melter idling.« less

Creep Behavior of ABS Polymer in Temperature-Humidity Conditions

NASA Astrophysics Data System (ADS)

An, Teagen; Selvaraj, Ramya; Hong, Seokmoo; Kim, Naksoo

2017-04-01

Acrylonitrile-Butadiene-Styrene (ABS), also known as a thermoplastic polymer, is extensively utilized for manufacturing home appliances products as it possess impressive mechanical properties, such as, resistance and toughness. However, the aforementioned properties are affected by operating temperature and atmosphere humidity due to the viscoelasticity property of an ABS polymer material. Moreover, the prediction of optimum working conditions are the little challenging task as it influences the final properties of product. This present study aims to develop the finite element (FE) models for predicting the creep behavior of an ABS polymeric material. In addition, the material constants, which represent the creep properties of an ABS polymer material, were predicted with the help of an interpolation function. Furthermore, a comparative study has been made with experiment and simulation results to verify the accuracy of developed FE model. The results showed that the predicted value from FE model could agree well with experimental data as well it can replicate the actual creep behavior flawlessly.

Biomarker Surrogates Do Not Accurately Predict Sputum Eosinophils and Neutrophils in Asthma

PubMed Central

Hastie, Annette T.; Moore, Wendy C.; Li, Huashi; Rector, Brian M.; Ortega, Victor E.; Pascual, Rodolfo M.; Peters, Stephen P.; Meyers, Deborah A.; Bleecker, Eugene R.

2013-01-01

Background Sputum eosinophils (Eos) are a strong predictor of airway inflammation, exacerbations, and aid asthma management, whereas sputum neutrophils (Neu) indicate a different severe asthma phenotype, potentially less responsive to TH2-targeted therapy. Variables such as blood Eos, total IgE, fractional exhaled nitric oxide (FeNO) or FEV1% predicted, may predict airway Eos, while age, FEV1%predicted, or blood Neu may predict sputum Neu. Availability and ease of measurement are useful characteristics, but accuracy in predicting airway Eos and Neu, individually or combined, is not established. Objectives To determine whether blood Eos, FeNO, and IgE accurately predict sputum eosinophils, and age, FEV1% predicted, and blood Neu accurately predict sputum neutrophils (Neu). Methods Subjects in the Wake Forest Severe Asthma Research Program (N=328) were characterized by blood and sputum cells, healthcare utilization, lung function, FeNO, and IgE. Multiple analytical techniques were utilized. Results Despite significant association with sputum Eos, blood Eos, FeNO and total IgE did not accurately predict sputum Eos, and combinations of these variables failed to improve prediction. Age, FEV1%predicted and blood Neu were similarly unsatisfactory for prediction of sputum Neu. Factor analysis and stepwise selection found FeNO, IgE and FEV1% predicted, but not blood Eos, correctly predicted 69% of sputum Eos

Modeling local structure using crystal field and spin Hamiltonian parameters: the tetragonal FeK3+-OI2- defect center in KTaO3 crystal

NASA Astrophysics Data System (ADS)

Gnutek, P.; Y Yang, Z.; Rudowicz, C.

2009-11-01

The local structure and the spin Hamiltonian (SH) parameters, including the zero-field-splitting (ZFS) parameters D and (a+2F/3), and the Zeeman g factors g_{\\parallel } and g_{\\perp } , are theoretically investigated for the FeK3+-OI2- center in KTaO3 crystal. The microscopic SH (MSH) parameters are modeled within the framework of the crystal field (CF) theory employing the CF analysis (CFA) package, which also incorporates the MSH modules. Our approach takes into account the spin-orbit interaction as well as the spin-spin and spin-other-orbit interactions omitted in previous studies. The superposition model (SPM) calculations are carried out to provide input CF parameters for the CFA/MSH package. The combined SPM-CFA/MSH approach is used to consider various structural models for the FeK3+-OI2- defect center in KTaO3. This modeling reveals that the off-center displacement of the Fe3+ ions, Δ1(Fe3+), combined with an inward relaxation of the nearest oxygen ligands, Δ2(O2-), and the existence of the interstitial oxygen OI2- give rise to a strong tetragonal crystal field. This finding may explain the large ZFS experimentally observed for the FeK3+-OI2- center in KTaO3. Matching the theoretical MSH predictions with the available structural data as well as electron magnetic resonance (EMR) and optical spectroscopy data enables predicting reasonable ranges of values of Δ1(Fe3+) and Δ2(O2-) as well as the possible location of OI2- ligands around Fe3+ ions in KTaO3. The defect structure model obtained using the SPM-CFA/MSH approach reproduces very well the ranges of the experimental SH parameters D, g_{\\parallel } and g_{\\perp } and importantly yields not only the correct magnitude of D but also the sign, unlike previous studies. More reliable predictions may be achieved when experimental data on (a+2F/3) and/or crystal field energy levels become available. Comparison of our results with those arising from alternative models existing in the literature indicates considerable advantages of our method and presumably higher reliability of our predictions.

Model for the formation of the earth's core

DOE Office of Scientific and Technical Information (OSTI.GOV)

McCammon, C.A.; Ringwood, A.E.; Jackson, I.

1983-02-15

The recent discovery of a phase transformation in Fe/sub 0.94/O by Jeanloz and Ahrens has allowed a more detailed development of a model for core formation involving oxygen as the principal light alloying element in the core. It is predicted, based on calculations, that an increasing pressure in the system FeO-MgO will result in a gradual exsolution of an almost pure high-pressure phase FeO(hpp), leaving an iron-depleted (Fe,Mg)O rocksalt (B1) phase. We also predict that FeO(hhp) will form a low-melting point alloy with Fe at high temperature and high pressure. On the basis of our interpretations, we have constructed amore » model for core segregation. Assuming the earth to have accreted from the primordial solar nebula as a relatively homogeneous mixture of metallic iron and silicate-oxide phases, core segregation involving oxygen would commence at a depth where pressure is sufficiently high to cause exsolution of FeO(hpp) from the rocksalt phase, and temperature is sufficiently high to allow formation of an Fe-FeO(hpp) melt. A gravitational instability arises, leading to vertical differentiation of the earth as molten blobs of the metal sink downwards to form the core and the residual depleted silicate material coalesces to form large bodies which rise diapirically upwards to form the mantle.« less

Weak ferromagnetism along the third-order axis of the FeBO3 crystals caused by Fe2+ impurity ions

NASA Astrophysics Data System (ADS)

Ovchinnikov, S. G.; Rudenko, V. V.; Vorotynov, A. M.

2018-05-01

Using the single-ion approximation, the weak ferromagnetic moment σZ(Fe2+) along the third-order axis of FeBO3 crystals, which is caused by the contribution of Fe2+ ions, has been investigated in the framework of the model Fe2+ impurity ion -BO3 vacancy. The extreme low-temperature behavior of the total magnetic moment due to the strong dependence of the Fe2+ion contribution is predicted.

A Thermo-Poromechanics Finite Element Model for Predicting Arterial Tissue Fusion

NASA Astrophysics Data System (ADS)

Fankell, Douglas P.

This work provides modeling efforts and supplemental experimental work performed towards the ultimate goal of modeling heat transfer, mass transfer, and deformation occurring in biological tissue, in particular during arterial fusion and cutting. Developing accurate models of these processes accomplishes two goals. First, accurate models would enable engineers to design devices to be safer and less expensive. Second, the mechanisms behind tissue fusion and cutting are widely unknown; models with the ability to accurately predict physical phenomena occurring in the tissue will allow for insight into the underlying mechanisms of the processes. This work presents three aims and the efforts in achieving them, leading to an accurate model of tissue fusion and more broadly the thermo-poromechanics (TPM) occurring within biological tissue. Chapters 1 and 2 provide the motivation for developing accurate TPM models of biological tissue and an overview of previous modeling efforts. In Chapter 3, a coupled thermo-structural finite element (FE) model with the ability to predict arterial cutting is offered. From the work presented in Chapter 3, it became obvious a more detailed model was needed. Chapter 4 meets this need by presenting small strain TPM theory and its implementation in an FE code. The model is then used to simulate thermal tissue fusion. These simulations show the model's promise in predicting the water content and temperature of arterial wall tissue during the fusion process, but it is limited by its small deformation assumptions. Chapters 5-7 attempt to address this limitation by developing and implementing a large deformation TPM FE model. Chapters 5, 6, and 7 present a thermodynamically consistent, large deformation TPM FE model and its ability to simulate tissue fusion. Ultimately, this work provides several methods of simulating arterial tissue fusion and the thermo-poromechanics of biological tissue. It is the first work, to the author's knowledge, to simulate the fully coupled TPM of biological tissue and the first to present a fully coupled large deformation TPM FE model. In doing so, a stepping stone for more advanced modeling of biological tissue has been laid.

Model updating strategy for structures with localised nonlinearities using frequency response measurements

NASA Astrophysics Data System (ADS)

Wang, Xing; Hill, Thomas L.; Neild, Simon A.; Shaw, Alexander D.; Haddad Khodaparast, Hamed; Friswell, Michael I.

2018-02-01

This paper proposes a model updating strategy for localised nonlinear structures. It utilises an initial finite-element (FE) model of the structure and primary harmonic response data taken from low and high amplitude excitations. The underlying linear part of the FE model is first updated using low-amplitude test data with established techniques. Then, using this linear FE model, the nonlinear elements are localised, characterised, and quantified with primary harmonic response data measured under stepped-sine or swept-sine excitations. Finally, the resulting model is validated by comparing the analytical predictions with both the measured responses used in the updating and with additional test data. The proposed strategy is applied to a clamped beam with a nonlinear mechanism and good agreements between the analytical predictions and measured responses are achieved. Discussions on issues of damping estimation and dealing with data from amplitude-varying force input in the updating process are also provided.

A Simple Analytical Model for Magnetization and Coercivity of Hard/Soft Nanocomposite Magnets

DOE Office of Scientific and Technical Information (OSTI.GOV)

Park, Jihoon; Hong, Yang-Ki; Lee, Woncheol

Here, we present a simple analytical model to estimate the magnetization (σ s) and intrinsic coercivity (Hci) of a hard/soft nanocomposite magnet using the mass fraction. Previously proposed models are based on the volume fraction of the hard phase of the composite. But, it is difficult to measure the volume of the hard or soft phase material of a composite. We synthesized Sm 2Co 7/Fe-Co, MnAl/Fe-Co, MnBi/Fe-Co, and BaFe 12O 19/Fe-Co composites for characterization of their σs and Hci. The experimental results are in good agreement with the present model. Therefore, this analytical model can be extended to predict themore » maximum energy product (BH) max of hard/soft composite.« less

A Simple Analytical Model for Magnetization and Coercivity of Hard/Soft Nanocomposite Magnets

DOE PAGES

Park, Jihoon; Hong, Yang-Ki; Lee, Woncheol; ...

2017-07-10

Here, we present a simple analytical model to estimate the magnetization (σ s) and intrinsic coercivity (Hci) of a hard/soft nanocomposite magnet using the mass fraction. Previously proposed models are based on the volume fraction of the hard phase of the composite. But, it is difficult to measure the volume of the hard or soft phase material of a composite. We synthesized Sm 2Co 7/Fe-Co, MnAl/Fe-Co, MnBi/Fe-Co, and BaFe 12O 19/Fe-Co composites for characterization of their σs and Hci. The experimental results are in good agreement with the present model. Therefore, this analytical model can be extended to predict themore » maximum energy product (BH) max of hard/soft composite.« less

Evaporative segregation in 80% Ni-20% Cr and 60% Fe-40% Ni alloys

NASA Technical Reports Server (NTRS)

Gupta, K. P.; Mukherjee, J. L.; Li, C. H.

1974-01-01

An analytical approach is outlined to calculate the evaporative segregation behavior in metallic alloys. The theoretical predictions are based on a 'normal' evaporation model and have been examined for Fe-Ni and Ni-Cr alloys. A fairly good agreement has been found between the predicted values and the experimental results found in the literature.

Application of thin-plate spline transformations to finite element models, or, how to turn a bog turtle into a spotted turtle to analyze both.

PubMed

Stayton, C Tristan

2009-05-01

Finite element (FE) models are popular tools that allow biologists to analyze the biomechanical behavior of complex anatomical structures. However, the expense and time required to create models from specimens has prevented comparative studies from involving large numbers of species. A new method is presented for transforming existing FE models using geometric morphometric methods. Homologous landmark coordinates are digitized on the FE model and on a target specimen into which the FE model is being transformed. These coordinates are used to create a thin-plate spline function and coefficients, which are then applied to every node in the FE model. This function smoothly interpolates the location of points between landmarks, transforming the geometry of the original model to match the target. This new FE model is then used as input in FE analyses. This procedure is demonstrated with turtle shells: a Glyptemys muhlenbergii model is transformed into Clemmys guttata and Actinemys marmorata models. Models are loaded and the resulting stresses are compared. The validity of the models is tested by crushing actual turtle shells in a materials testing machine and comparing those results to predictions from FE models. General guidelines, cautions, and possibilities for this procedure are also presented.

Biofidelic white matter heterogeneity decreases computational model predictions of white matter strains during rapid head rotations.

PubMed

Maltese, Matthew R; Margulies, Susan S

2016-11-01

The finite element (FE) brain model is used increasingly as a design tool for developing technology to mitigate traumatic brain injury. We developed an ultra high-definition FE brain model (>4 million elements) from CT and MRI scans of a 2-month-old pre-adolescent piglet brain, and simulated rapid head rotations. Strain distributions in the thalamus, coronal radiata, corpus callosum, cerebral cortex gray matter, brainstem and cerebellum were evaluated to determine the influence of employing homogeneous brain moduli, or distinct experimentally derived gray and white matter property representations, where some white matter regions are stiffer and others less stiff than gray matter. We find that constitutive heterogeneity significantly lowers white matter deformations in all regions compared with homogeneous properties, and should be incorporated in FE model injury prediction.

Shape-dependent surface magnetism of Co-Pt and Fe-Pt nanoparticles from first principles

NASA Astrophysics Data System (ADS)

Liu, Zhenyu; Wang, Guofeng

2017-12-01

In this paper, we have performed the first-principles density functional theory calculations to predict the magnetic properties of the CoPt and FePt nanoparticles in cuboctahedral, decahedral, and icosahedral shapes. The modeled alloy nanoparticles have a diameter of 1.1 nm and consist of 31 5 d Pt atoms and 24 3 d Co (or Fe) atoms. For both CoPt and FePt, we found that the decahedral nanoparticles had appreciably lower surface magnetic moments than the cuboctahedral and icosahedral nanoparticles. Our analysis indicated that this reduction in the surface magnetism was related to a large contraction of atomic spacing and high local Co (or Fe) concentration in the surface of the decahedral nanoparticles. More interestingly, we predicted that the CoPt and FePt cuboctahedral nanoparticles exhibited dramatically different surface spin structures when noncollinear magnetism was taken into account. Our calculation results revealed that surface anisotropy energy decided the fashion of surface spin canting in the CoPt and FePt nanoparticles, confirming previous predictions from atomistic Monte Carlo simulations.

Are engineered nano iron oxide particles safe? an environmental risk assessment by probabilistic exposure, effects and risk modeling.

PubMed

Wang, Yan; Deng, Lei; Caballero-Guzman, Alejandro; Nowack, Bernd

2016-12-01

Nano iron oxide particles are beneficial to our daily lives through their use in paints, construction materials, biomedical imaging and other industrial fields. However, little is known about the possible risks associated with the current exposure level of engineered nano iron oxides (nano-FeOX) to organisms in the environment. The goal of this study was to predict the release of nano-FeOX to the environment and assess their risks for surface waters in the EU and Switzerland. The material flows of nano-FeOX to technical compartments (waste incineration and waste water treatment plants) and to the environment were calculated with a probabilistic modeling approach. The mean value of the predicted environmental concentrations (PECs) of nano-FeOX in surface waters in the EU for a worst-case scenario (no particle sedimentation) was estimated to be 28 ng/l. Using a probabilistic species sensitivity distribution, the predicted no-effect concentration (PNEC) was determined from ecotoxicological data. The risk characterization ratio, calculated by dividing the PEC by PNEC values, was used to characterize the risks. The mean risk characterization ratio was predicted to be several orders of magnitude smaller than 1 (1.4 × 10 - 4 ). Therefore, this modeling effort indicates that only a very limited risk is posed by the current release level of nano-FeOX to organisms in surface waters. However, a better understanding of the hazards of nano-FeOX to the organisms in other ecosystems (such as sediment) needs to be assessed to determine the overall risk of these particles to the environment.

Finite element modeling for predicting the contact pressure between a foam mattress and the human body in a supine position.

PubMed

Lee, Wookjin; Won, Byeong Hee; Cho, Seong Wook

2017-01-01

In this paper, we generated finite element (FE) models to predict the contact pressure between a foam mattress and the human body in a supine position. Twenty-year-old males were used for three-dimensional scanning to produce the FE human models, which was composed of skin and muscle tissue. A linear elastic isotropic material model was used for the skin, and the Mooney-Rivlin model was used for the muscle tissue because it can effectively represent the nonlinear behavior of muscle. The contact pressure between the human model and the mattress was predicted by numerical simulation. The human models were validated by comparing the body pressure distribution obtained from the same human subject when he was lying on two different mattress types. The experimental results showed that the slope of the lower part of the mattress caused a decrease in the contact pressure at the heels, and the effect of bone structure was most pronounced in the scapula. After inserting a simple structure to function as the scapula, the contact pressure predicted by the FE human models was consistent with the experimental body pressure distribution for all body parts. These results suggest that the models proposed in this paper will be useful to researchers and designers of products related to the prevention of pressure ulcers.

Predictive value of serum sST2 in preschool wheezers for development of asthma with high FeNO.

PubMed

Ketelaar, M E; van de Kant, K D; Dijk, F N; Klaassen, E M; Grotenboer, N S; Nawijn, M C; Dompeling, E; Koppelman, G H

2017-11-01

Wheezing is common in childhood. However, current prediction models of pediatric asthma have only modest accuracy. Novel biomarkers and definition of subphenotypes may improve asthma prediction. Interleukin-1-receptor-like-1 (IL1RL1 or ST2) is a well-replicated asthma gene and associates with eosinophilia. We investigated whether serum sST2 predicts asthma and asthma with elevated exhaled NO (FeNO), compared to the commonly used Asthma Prediction Index (API). Using logistic regression modeling, we found that serum sST2 levels in 2-3 years-old wheezers do not predict doctors' diagnosed asthma at age 6 years. Instead, sST2 predicts a subphenotype of asthma characterized by increased levels of FeNO, a marker for eosinophilic airway inflammation. Herein, sST2 improved the predictive value of the API (AUC=0.70, 95% CI 0.56-0.84), but had also significant predictive value on its own (AUC=0.65, 95% CI 0.52-0.79). Our study indicates that sST2 in preschool wheezers has predictive value for the development of eosinophilic airway inflammation in asthmatic children at school age. © 2017 EAACI and John Wiley and Sons A/S. Published by John Wiley and Sons Ltd.

Modeling of Fume Formation from Shielded Metal Arc Welding Process

NASA Astrophysics Data System (ADS)

Sivapirakasam, S. P.; Mohan, Sreejith; Santhosh Kumar, M. C.; Surianarayanan, M.

2017-04-01

In this study, a semi-empirical model of fume formation rate (FFR) from a shielded metal arc welding (SMAW) process has been developed. The model was developed for a DC electrode positive (DCEP) operation and involves the calculations of droplet temperature, surface area of the droplet, and partial vapor pressures of the constituents of the droplet to predict the FFR. The model was further extended for predicting FFR from nano-coated electrodes. The model estimates the FFR for Fe and Mn assuming constant proportion of other elements in the electrode. Fe FFR was overestimated, while Mn FFR was underestimated. The contribution of spatters and other mechanism in the arc responsible for fume formation were neglected. A good positive correlation was obtained between the predicted and experimental FFR values which highlighted the usefulness of the model.

Predictive modeling of crystal accumulation in high-level waste glass melters processing radioactive waste

NASA Astrophysics Data System (ADS)

Matyáš, Josef; Gervasio, Vivianaluxa; Sannoh, Sulaiman E.; Kruger, Albert A.

2017-11-01

The effectiveness of high-level waste vitrification at Hanford's Waste Treatment and Immobilization Plant may be limited by precipitation/accumulation of spinel crystals [(Fe, Ni, Mn, Zn)(Fe, Cr)2O4] in the glass discharge riser of Joule-heated ceramic melters during idling. These crystals do not affect glass durability; however, if accumulated in thick layers, they can clog the melter and prevent discharge of molten glass into canisters. To address this problem, an empirical model was developed that can predict thicknesses of accumulated layers as a function of glass composition. This model predicts well the accumulation of single crystals and/or small-scale agglomerates, but excessive agglomeration observed in high-Ni-Fe glass resulted in an underprediction of accumulated layers, which gradually worsened over time as an increased number of agglomerates formed. The accumulation rate of ∼53.8 ± 3.7 μm/h determined for this glass will result in a ∼26 mm-thick layer after 20 days of melter idling.

Biogeochemical modeling of CO2 and CH4 production in anoxic Arctic soil microcosms

NASA Astrophysics Data System (ADS)

Tang, Guoping; Zheng, Jianqiu; Xu, Xiaofeng; Yang, Ziming; Graham, David E.; Gu, Baohua; Painter, Scott L.; Thornton, Peter E.

2016-09-01

Soil organic carbon turnover to CO2 and CH4 is sensitive to soil redox potential and pH conditions. However, land surface models do not consider redox and pH in the aqueous phase explicitly, thereby limiting their use for making predictions in anoxic environments. Using recent data from incubations of Arctic soils, we extend the Community Land Model with coupled carbon and nitrogen (CLM-CN) decomposition cascade to include simple organic substrate turnover, fermentation, Fe(III) reduction, and methanogenesis reactions, and assess the efficacy of various temperature and pH response functions. Incorporating the Windermere Humic Aqueous Model (WHAM) enables us to approximately describe the observed pH evolution without additional parameterization. Although Fe(III) reduction is normally assumed to compete with methanogenesis, the model predicts that Fe(III) reduction raises the pH from acidic to neutral, thereby reducing environmental stress to methanogens and accelerating methane production when substrates are not limiting. The equilibrium speciation predicts a substantial increase in CO2 solubility as pH increases, and taking into account CO2 adsorption to surface sites of metal oxides further decreases the predicted headspace gas-phase fraction at low pH. Without adequate representation of these speciation reactions, as well as the impacts of pH, temperature, and pressure, the CO2 production from closed microcosms can be substantially underestimated based on headspace CO2 measurements only. Our results demonstrate the efficacy of geochemical models for simulating soil biogeochemistry and provide predictive understanding and mechanistic representations that can be incorporated into land surface models to improve climate predictions.

Nonlinear finite element model updating for damage identification of civil structures using batch Bayesian estimation

NASA Astrophysics Data System (ADS)

Ebrahimian, Hamed; Astroza, Rodrigo; Conte, Joel P.; de Callafon, Raymond A.

2017-02-01

This paper presents a framework for structural health monitoring (SHM) and damage identification of civil structures. This framework integrates advanced mechanics-based nonlinear finite element (FE) modeling and analysis techniques with a batch Bayesian estimation approach to estimate time-invariant model parameters used in the FE model of the structure of interest. The framework uses input excitation and dynamic response of the structure and updates a nonlinear FE model of the structure to minimize the discrepancies between predicted and measured response time histories. The updated FE model can then be interrogated to detect, localize, classify, and quantify the state of damage and predict the remaining useful life of the structure. As opposed to recursive estimation methods, in the batch Bayesian estimation approach, the entire time history of the input excitation and output response of the structure are used as a batch of data to estimate the FE model parameters through a number of iterations. In the case of non-informative prior, the batch Bayesian method leads to an extended maximum likelihood (ML) estimation method to estimate jointly time-invariant model parameters and the measurement noise amplitude. The extended ML estimation problem is solved efficiently using a gradient-based interior-point optimization algorithm. Gradient-based optimization algorithms require the FE response sensitivities with respect to the model parameters to be identified. The FE response sensitivities are computed accurately and efficiently using the direct differentiation method (DDM). The estimation uncertainties are evaluated based on the Cramer-Rao lower bound (CRLB) theorem by computing the exact Fisher Information matrix using the FE response sensitivities with respect to the model parameters. The accuracy of the proposed uncertainty quantification approach is verified using a sampling approach based on the unscented transformation. Two validation studies, based on realistic structural FE models of a bridge pier and a moment resisting steel frame, are performed to validate the performance and accuracy of the presented nonlinear FE model updating approach and demonstrate its application to SHM. These validation studies show the excellent performance of the proposed framework for SHM and damage identification even in the presence of high measurement noise and/or way-out initial estimates of the model parameters. Furthermore, the detrimental effects of the input measurement noise on the performance of the proposed framework are illustrated and quantified through one of the validation studies.

Prediction of muscle activation for an eye movement with finite element modeling.

PubMed

Karami, Abbas; Eghtesad, Mohammad; Haghpanah, Seyyed Arash

2017-10-01

In this paper, a 3D finite element (FE) modeling is employed in order to predict extraocular muscles' activation and investigate force coordination in various motions of the eye orbit. A continuum constitutive hyperelastic model is employed for material description in dynamic modeling of the extraocular muscles (EOMs). Two significant features of this model are accurate mass modeling with FE method and stimulating EOMs for motion through muscle activation parameter. In order to validate the eye model, a forward dynamics simulation of the eye motion is carried out by variation of the muscle activation. Furthermore, to realize muscle activation prediction in various eye motions, two different tracking-based inverse controllers are proposed. The performance of these two inverse controllers is investigated according to their resulted muscle force magnitude and muscle force coordination. The simulation results are compared with the available experimental data and the well-known existing neurological laws. The comparison authenticates both the validation and the prediction results. Copyright © 2017 Elsevier Ltd. All rights reserved.

Iron and nickel isotope compositions of presolar silicon carbide grains from supernovae

NASA Astrophysics Data System (ADS)

Kodolányi, János; Stephan, Thomas; Trappitsch, Reto; Hoppe, Peter; Pignatari, Marco; Davis, Andrew M.; Pellin, Michael J.

2018-01-01

We report the carbon, silicon, iron, and nickel isotope compositions of twenty-five presolar SiC grains of mostly supernova (SN) origin. The iron and nickel isotope compositions were measured with the new Chicago Instrument for Laser Ionization, CHILI, which allows the analysis of all iron and nickel isotopes without the isobaric interferences that plagued previous measurements with the NanoSIMS. Despite terrestrial iron and nickel contamination, significant isotopic anomalies in 54Fe/56Fe, 57Fe/56Fe, 60Ni/58Ni, 61Ni/58Ni, 62Ni/58Ni, and 64Ni/58Ni were detected in nine SN grains (of type X). Combined multi-isotope data of three grains with the largest nickel isotope anomalies (>100‰ or <-100‰ in at least one isotope ratio, when expressed as deviation from the solar value) are compared with the predictions of two SN models, one with and one without hydrogen ingestion in the He shell prior to SN explosion. One grain's carbon-silicon-iron-nickel isotope composition is consistent with the prediction of the model without hydrogen ingestion, whereas the other two grains' isotope anomalies could not be reproduced using either SN models. The discrepancies between the measured isotope compositions and model predictions may indicate element fractionation in the SN ejecta prior to or during grain condensation, and reiterate the need for three-dimensional SN models.

Carbonate-mediated Fe(II) oxidation in the air-cathode fuel cell: a kinetic model in terms of Fe(II) speciation.

PubMed

Song, Wei; Zhai, Lin-Feng; Cui, Yu-Zhi; Sun, Min; Jiang, Yuan

2013-06-06

Due to the high redox activity of Fe(II) and its abundance in natural waters, the electro-oxidation of Fe(II) can be found in many air-cathode fuel cell systems, such as acid mine drainage fuel cells and sediment microbial fuel cells. To deeply understand these iron-related systems, it is essential to elucidate the kinetics and mechanisms involved in the electro-oxidation of Fe(II). This work aims to develop a kinetic model that adequately describes the electro-oxidation process of Fe(II) in air-cathode fuel cells. The speciation of Fe(II) is incorporated into the model, and contributions of individual Fe(II) species to the overall Fe(II) oxidation rate are quantitatively evaluated. The results show that the kinetic model can accurately predict the electro-oxidation rate of Fe(II) in air-cathode fuel cells. FeCO3, Fe(OH)2, and Fe(CO3)2(2-) are the most important species determining the electro-oxidation kinetics of Fe(II). The Fe(II) oxidation rate is primarily controlled by the oxidation of FeCO3 species at low pH, whereas at high pH Fe(OH)2 and Fe(CO3)2(2-) are the dominant species. Solution pH, carbonate concentration, and solution salinity are able to influence the electro-oxidation kinetics of Fe(II) through changing both distribution and kinetic activity of Fe(II) species.

An Investigation and Prediction of Springback of Sheet Metals under Cold Forming Condition

NASA Astrophysics Data System (ADS)

Elsayed, A.; Mohamed, M.; Shazly, M.; Hegazy, A.

2017-12-01

Low formability and springback especially at room temperature are known to be major obstacles to advancements in sheet metal forming industries. The integration of numerical simulation within the R&D activities of the automotive industries provides a significant development in overcoming these drawbacks. The aim of the present work is to model and predict the springback of a Galvanized low carbon steel automotive panel part. This part suffers from both positive and negative springback which physically measured using CMM. The objective is to determine the suitable forming process parameters that minimize and compensate the springback through robust FE model. The analysis of the springback was carried out following (Isotropic model and Yoshida - Uemori model) which are calibrated through cyclic stress strain curve. The material data of the Galvanized low carbon steel was implemented via lookup tables in the commercial finite element software Pam-Stamp(TM). Firstly, the FE model was validated using the deformed part which suffers from springback problem at the same forming condition. The FE results were compared with the measured experimental trails providing very good agreement. Secondly, the validated FE model was used to determine the suitable forming parameters which could minimise the springback of the deformed part.

Vibrational Dynamics of Biological Molecules: Multi-quantum Contributions

PubMed Central

Leu, Bogdan M.; Timothy Sage, J.; Zgierski, Marek Z.; Wyllie, Graeme R. A.; Ellison, Mary K.; Robert Scheidt, W.; Sturhahn, Wolfgang; Ercan Alp, E.; Durbin, Stephen M.

2006-01-01

High-resolution X-ray measurements near a nuclear resonance reveal the complete vibrational spectrum of the probe nucleus. Because of this, nuclear resonance vibrational spectroscopy (NRVS) is a uniquely quantitative probe of the vibrational dynamics of reactive iron sites in proteins and other complex molecules. Our measurements of vibrational fundamentals have revealed both frequencies and amplitudes of 57Fe vibrations in proteins and model compounds. Information on the direction of Fe motion has also been obtained from measurements on oriented single crystals, and provides an essential test of normal mode predictions. Here, we report the observation of weaker two-quantum vibrational excitations (overtones and combinations) for compounds that mimic the active site of heme proteins. The predicted intensities depend strongly on the direction of Fe motion. We compare the observed features with predictions based on the observed fundamentals, using information on the direction of Fe motion obtained either from DFT predictions or from single crystal measurements. Two-quantum excitations may become a useful tool to identify the directions of the Fe oscillations when single crystals are not available. PMID:16894397

First-principles calculations of the structural, elastic and thermodynamic properties of mackinawite (FeS) and pyrite (FeS2)

NASA Astrophysics Data System (ADS)

Wen, Xiangli; Liang, Yuxuan; Bai, Pengpeng; Luo, Bingwei; Fang, Teng; Yue, Luo; An, Teng; Song, Weiyu; Zheng, Shuqi

2017-11-01

The thermodynamic properties of Fe-S compounds with different crystal structure are very different. In this study, the structural, elastic and thermodynamic properties of mackinawite (FeS) and pyrite (FeS2) were investigated by first-principles calculations. Examination of the electronic density of states shows that mackinawite (FeS) is metallic and that pyrite (FeS2) is a semiconductor with a band gap of Eg = 1.02 eV. Using the stress-strain method, the elastic properties including the bulk modulus and shear modulus were derived from the elastic Cij data. Density functional perturbation theory (DFPT) calculations within the quasi-harmonic approximation (QHA) were used to calculate the thermodynamic properties, and the two Fe-S compounds are found to be dynamically stable. The isothermal bulk modulus, thermal expansion coefficient, heat capacities, Gibbs free energy and entropy of the Fe-S compounds are obtained by first-principles phonon calculations. Furthermore, the temperature of the mackinawite (FeS) ⟶ pyrite (FeS2) phase transition at 0 GPa was predicted. Based on the calculation results, the model for prediction of Fe-S compounds in the Fe-H2S-H2O system was improved.

Multi-scale Modeling of the Impact Response of a Strain Rate Sensitive High-Manganese Austenitic Steel

NASA Astrophysics Data System (ADS)

Önal, Orkun; Ozmenci, Cemre; Canadinc, Demircan

2014-09-01

A multi-scale modeling approach was applied to predict the impact response of a strain rate sensitive high-manganese austenitic steel. The roles of texture, geometry and strain rate sensitivity were successfully taken into account all at once by coupling crystal plasticity and finite element (FE) analysis. Specifically, crystal plasticity was utilized to obtain the multi-axial flow rule at different strain rates based on the experimental deformation response under uniaxial tensile loading. The equivalent stress - equivalent strain response was then incorporated into the FE model for the sake of a more representative hardening rule under impact loading. The current results demonstrate that reliable predictions can be obtained by proper coupling of crystal plasticity and FE analysis even if the experimental flow rule of the material is acquired under uniaxial loading and at moderate strain rates that are significantly slower than those attained during impact loading. Furthermore, the current findings also demonstrate the need for an experiment-based multi-scale modeling approach for the sake of reliable predictions of the impact response.

First-principles-based kinetic Monte Carlo studies of diffusion of hydrogen in Ni–Al and Ni–Fe binary alloys

DOE PAGES

Tafen, De Nyago

2015-02-14

The diffusion of dilute hydrogen in fcc Ni–Al and Ni–Fe binary alloys was examined using kinetic Monte Carlo method with input kinetic parameters obtained from first-principles density functional theory. The simulation involves the implementation of computationally efficient energy barrier model that describes the configuration dependence of the hydrogen hopping. The predicted hydrogen diffusion coefficients in Ni and Ni 89.4Fe 10.6 are compared well with the available experimental data. In Ni–Al, the model predicts lower hydrogen diffusivity compared to that in Ni. Overall, diffusion prefactors and the effective activation energies of H in Ni–Fe and Ni–Al are concentration dependent of themore » alloying element. Furthermore, the changes in their values are the results of the short-range order (nearest-neighbor) effect on the interstitial diffusion of hydrogen in fcc Ni-based alloys.« less

Damage percolation during stretch flange forming of aluminum alloy sheet

NASA Astrophysics Data System (ADS)

Chen, Zengtao; Worswick, Michael J.; Keith Pilkey, A.; Lloyd, David J.

2005-12-01

A multi-scale finite element (FE)-damage percolation model was employed to simulate stretch flange forming of aluminum alloys AA5182 and AA5754. Material softening and strain gradients were captured using a Gurson-based FE model. FE results were then fed into the so-called damage percolation code, from which the damage development was modelled within measured microstructures. The formability of the stretch flange samples was predicted based upon the onset of catastrophic failure triggered by profuse void coalescence within the measured second-phase particle field. Damage development is quantified in terms of crack and void areal fractions, and compared to metallographic results obtained from interrupted stretch flange specimens. Parametric study is conducted on the effect of void nucleation strain in the prediction of formability of stretch flanges to "calibrate" proper nucleation strains for both alloys.

Reduction of Fe(III) colloids by Shewanella putrefaciens: A kinetic model

NASA Astrophysics Data System (ADS)

Bonneville, Steeve; Behrends, Thilo; van Cappellen, Philippe; Hyacinthe, Christelle; Röling, Wilfred F. M.

2006-12-01

A kinetic model for the microbial reduction of Fe(III) oxyhydroxide colloids in the presence of excess electron donor is presented. The model assumes a two-step mechanism: (1) attachment of Fe(III) colloids to the cell surface and (2) reduction of Fe(III) centers at the surface of attached colloids. The validity of the model is tested using Shewanella putrefaciens and nanohematite as model dissimilatory iron reducing bacteria and Fe(III) colloidal particles, respectively. Attachment of nanohematite to the bacteria is formally described by a Langmuir isotherm. Initial iron reduction rates are shown to correlate linearly with the relative coverage of the cell surface by nanohematite particles, hence supporting a direct electron transfer from membrane-bound reductases to mineral particles attached to the cells. Using internally consistent parameter values for the maximum attachment capacity of Fe(III) colloids to the cells, Mmax, the attachment constant, KP, and the first-order Fe(III) reduction rate constant, k, the model reproduces the initial reduction rates of a variety of fine-grained Fe(III) oxyhydroxides by S. putrefaciens. The model explains the observed dependency of the apparent Fe(III) half-saturation constant, Km∗, on the solid to cell ratio, and it predicts that initial iron reduction rates exhibit saturation with respect to both the cell density and the abundance of the Fe(III) oxyhydroxide substrate.

Optimizing Low-Concentration Mercury Removal from Aqueous Solutions by Reduced Graphene Oxide-Supported Fe3O4 Composites with the Aid of an Artificial Neural Network and Genetic Algorithm

PubMed Central

Cao, Rensheng; Hu, Jiwei; Ruan, Wenqian; Xiong, Kangning; Wei, Xionghui

2017-01-01

Reduced graphene oxide-supported Fe3O4 (Fe3O4/rGO) composites were applied in this study to remove low-concentration mercury from aqueous solutions with the aid of an artificial neural network (ANN) modeling and genetic algorithm (GA) optimization. The Fe3O4/rGO composites were prepared by the solvothermal method and characterized by X-ray diffraction (XRD), transmission electron microscopy (TEM), atomic force microscopy (AFM), N2-sorption, X-ray photoelectron spectroscopy (XPS), Fourier transform infrared spectroscopy (FTIR) and superconduction quantum interference device (SQUID). Response surface methodology (RSM) and ANN were employed to model the effects of different operating conditions (temperature, initial pH, initial Hg ion concentration and contact time) on the removal of the low-concentration mercury from aqueous solutions by the Fe3O4/rGO composites. The ANN-GA model results (with a prediction error below 5%) show better agreement with the experimental data than the RSM model results (with a prediction error below 10%). The removal process of the low-concentration mercury obeyed the Freudlich isotherm and the pseudo-second-order kinetic model. In addition, a regeneration experiment of the Fe3O4/rGO composites demonstrated that these composites can be reused for the removal of low-concentration mercury from aqueous solutions. PMID:29112141

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tang, Guoping; Zheng, Jianqiu; Xu, Xiaofeng

Soil organic carbon turnover to CO 2 and CH 4 is sensitive to soil redox potential and pH conditions. But, land surface models do not consider redox and pH in the aqueous phase explicitly, thereby limiting their use for making predictions in anoxic environments. Using recent data from incubations of Arctic soils, we extend the Community Land Model with coupled carbon and nitrogen (CLM-CN) decomposition cascade to include simple organic substrate turnover, fermentation, Fe(III) reduction, and methanogenesis reactions, and assess the efficacy of various temperature and pH response functions. Incorporating the Windermere Humic Aqueous Model (WHAM) enables us to approximatelymore » describe the observed pH evolution without additional parameterization. Though Fe(III) reduction is normally assumed to compete with methanogenesis, the model predicts that Fe(III) reduction raises the pH from acidic to neutral, thereby reducing environmental stress to methanogens and accelerating methane production when substrates are not limiting. Furthermore, the equilibrium speciation predicts a substantial increase in CO 2 solubility as pH increases, and taking into account CO 2 adsorption to surface sites of metal oxides further decreases the predicted headspace gas-phase fraction at low pH. Without adequate representation of these speciation reactions, as well as the impacts of pH, temperature, and pressure, the CO 2 production from closed microcosms can be substantially underestimated based on headspace CO 2 measurements only. Our results demonstrate the efficacy of geochemical models for simulating soil biogeochemistry and provide predictive understanding and mechanistic representations that can be incorporated into land surface models to improve climate predictions.« less

Incorporating redox processes improves prediction of carbon and nutrient cycling and greenhouse gas emission

NASA Astrophysics Data System (ADS)

Tang, Guoping; Zheng, Jianqiu; Yang, Ziming; Graham, David; Gu, Baohua; Mayes, Melanie; Painter, Scott; Thornton, Peter

2016-04-01

Among the coupled thermal, hydrological, geochemical, and biological processes, redox processes play major roles in carbon and nutrient cycling and greenhouse gas (GHG) emission. Increasingly, mechanistic representation of redox processes is acknowledged as necessary for accurate prediction of GHG emission in the assessment of land-atmosphere interactions. Simple organic substrates, Fe reduction, microbial reactions, and the Windermere Humic Aqueous Model (WHAM) were added to a reaction network used in the land component of an Earth system model. In conjunction with this amended reaction network, various temperature response functions used in ecosystem models were assessed for their ability to describe experimental observations from incubation tests with arctic soils. Incorporation of Fe reduction reactions improves the prediction of the lag time between CO2 and CH4 accumulation. The inclusion of the WHAM model enables us to approximately simulate the initial pH drop due to organic acid accumulation and then a pH increase due to Fe reduction without parameter adjustment. The CLM4.0, CENTURY, and Ratkowsky temperature response functions better described the observations than the Q10 method, Arrhenius equation, and ROTH-C. As electron acceptors between O2 and CO2 (e.g., Fe(III), SO42-) are often involved, our results support inclusion of these redox reactions for accurate prediction of CH4 production and consumption. Ongoing work includes improving the parameterization of organic matter decomposition to produce simple organic substrates, examining the influence of redox potential on methanogenesis under thermodynamically favorable conditions, and refining temperature response representation near the freezing point by additional model-experiment iterations. We will use the model to describe observed GHG emission at arctic and tropical sites.

Magnetic cluster expansion model for random and ordered magnetic face-centered cubic Fe-Ni-Cr alloys

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lavrentiev, M. Yu., E-mail: Mikhail.Lavrentiev@ukaea.uk; Nguyen-Manh, D.; Dudarev, S. L.

A Magnetic Cluster Expansion model for ternary face-centered cubic Fe-Ni-Cr alloys has been developed, using DFT data spanning binary and ternary alloy configurations. Using this Magnetic Cluster Expansion model Hamiltonian, we perform Monte Carlo simulations and explore magnetic structures of alloys over the entire range of compositions, considering both random and ordered alloy structures. In random alloys, the removal of magnetic collinearity constraint reduces the total magnetic moment but does not affect the predicted range of compositions where the alloys adopt low-temperature ferromagnetic configurations. During alloying of ordered fcc Fe-Ni compounds with Cr, chromium atoms tend to replace nickel rathermore » than iron atoms. Replacement of Ni by Cr in ordered alloys with high iron content increases the Curie temperature of the alloys. This can be explained by strong antiferromagnetic Fe-Cr coupling, similar to that found in bcc Fe-Cr solutions, where the Curie temperature increase, predicted by simulations as a function of Cr concentration, is confirmed by experimental observations. In random alloys, both magnetization and the Curie temperature decrease abruptly with increasing chromium content, in agreement with experiment.« less

Predicting Rib Fracture Risk With Whole-Body Finite Element Models: Development and Preliminary Evaluation of a Probabilistic Analytical Framework

PubMed Central

Forman, Jason L.; Kent, Richard W.; Mroz, Krystoffer; Pipkorn, Bengt; Bostrom, Ola; Segui-Gomez, Maria

2012-01-01

This study sought to develop a strain-based probabilistic method to predict rib fracture risk with whole-body finite element (FE) models, and to describe a method to combine the results with collision exposure information to predict injury risk and potential intervention effectiveness in the field. An age-adjusted ultimate strain distribution was used to estimate local rib fracture probabilities within an FE model. These local probabilities were combined to predict injury risk and severity within the whole ribcage. The ultimate strain distribution was developed from a literature dataset of 133 tests. Frontal collision simulations were performed with the THUMS (Total HUman Model for Safety) model with four levels of delta-V and two restraints: a standard 3-point belt and a progressive 3.5–7 kN force-limited, pretensioned (FL+PT) belt. The results of three simulations (29 km/h standard, 48 km/h standard, and 48 km/h FL+PT) were compared to matched cadaver sled tests. The numbers of fractures predicted for the comparison cases were consistent with those observed experimentally. Combining these results with field exposure informantion (ΔV, NASS-CDS 1992–2002) suggests a 8.9% probability of incurring AIS3+ rib fractures for a 60 year-old restrained by a standard belt in a tow-away frontal collision with this restraint, vehicle, and occupant configuration, compared to 4.6% for the FL+PT belt. This is the first study to describe a probabilistic framework to predict rib fracture risk based on strains observed in human-body FE models. Using this analytical framework, future efforts may incorporate additional subject or collision factors for multi-variable probabilistic injury prediction. PMID:23169122

Electrical Resistance Based Damage Modeling of Multifunctional Carbon Fiber Reinforced Polymer Matrix Composites

NASA Astrophysics Data System (ADS)

Hart, Robert James

In the current thesis, the 4-probe electrical resistance of carbon fiber-reinforced polymer (CFRP) composites is utilized as a metric for sensing low-velocity impact damage. A robust method has been developed for recovering the directionally dependent electrical resistivities using an experimental line-type 4-probe resistance method. Next, the concept of effective conducting thickness was uniquely applied in the development of a brand new point-type 4-probe method for applications with electrically anisotropic materials. An extensive experimental study was completed to characterize the 4-probe electrical resistance of CFRP specimens using both the traditional line-type and new point-type methods. Leveraging the concept of effective conducting thickness, a novel method was developed for building 4-probe electrical finite element (FE) models in COMSOL. The electrical models were validated against experimental resistance measurements and the FE models demonstrated predictive capabilities when applied to CFRP specimens with varying thickness and layup. These new models demonstrated a significant improvement in accuracy compared to previous literature and could provide a framework for future advancements in FE modeling of electrically anisotropic materials. FE models were then developed in ABAQUS for evaluating the influence of prescribed localized damage on the 4-probe resistance. Experimental data was compiled on the impact response of various CFRP laminates, and was used in the development of quasi- static FE models for predicting presence of impact-induced delamination. The simulation-based delamination predictions were then integrated into the electrical FE models for the purpose of studying the influence of realistic damage patterns on electrical resistance. When the size of the delamination damage was moderate compared to the electrode spacing, the electrical resistance increased by less than 1% due to the delamination damage. However, for a specimen with large delamination extending beyond the electrode locations, the oblique resistance increased by 30%. This result suggests that for damage sensing applications, the spacing of electrodes relative to the size of the delamination is important. Finally CT image data was used to model 3-D void distributions and the electrical response of such specimens were compared to models with no voids. As the void content increased, the electrical resistance increased non-linearly. The relationship between void content and electrical resistance was attributed to a combination of three factors: (i) size and shape, (ii) orientation, and (iii) distribution of voids. As a whole, the current thesis provides a comprehensive framework for developing predictive, resistance-based damage sensing models for CFRP laminates of various layup and thickness.

How does a three-dimensional continuum muscle model affect the kinematics and muscle strains of a finite element neck model compared to a discrete muscle model in rear-end, frontal, and lateral impacts.

PubMed

Hedenstierna, Sofia; Halldin, Peter

2008-04-15

A finite element (FE) model of the human neck with incorporated continuum or discrete muscles was used to simulate experimental impacts in rear, frontal, and lateral directions. The aim of this study was to determine how a continuum muscle model influences the impact behavior of a FE human neck model compared with a discrete muscle model. Most FE neck models used for impact analysis today include a spring element musculature and are limited to discrete geometries and nodal output results. A solid-element muscle model was thought to improve the behavior of the model by adding properties such as tissue inertia and compressive stiffness and by improving the geometry. It would also predict the strain distribution within the continuum elements. A passive continuum muscle model with nonlinear viscoelastic materials was incorporated into the KTH neck model together with active spring muscles and used in impact simulations. The resulting head and vertebral kinematics was compared with the results from a discrete muscle model as well as volunteer corridors. The muscle strain prediction was compared between the 2 muscle models. The head and vertebral kinematics were within the volunteer corridors for both models when activated. The continuum model behaved more stiffly than the discrete model and needed less active force to fit the experimental results. The largest difference was seen in the rear impact. The strain predicted by the continuum model was lower than for the discrete model. The continuum muscle model stiffened the response of the KTH neck model compared with a discrete model, and the strain prediction in the muscles was improved.

Forecasting near-surface weather conditions and precipitation in Alaska's Prince William Sound with the PWS-WRF modeling system

NASA Astrophysics Data System (ADS)

Olsson, Peter Q.; Volz, Karl P.; Liu, Haibo

2013-07-01

In the summer of 2009, several scientific teams engaged in a field program in Prince William Sound (PWS), Alaska to test an end-to-end atmosphere/ocean prediction system specially designed for this region. The "Sound Predictions Field Experiment" (FE) was a test of the PWS-Observing System (PWS-OS) and the culmination of a five-year program to develop an observational and prediction system for the Sound. This manuscript reports on results of an 18-day high-resolution atmospheric forecasting field project using the Weather Research and Forecasting (WRF) model.Special attention was paid to surface meteorological properties and precipitation. Upon reviewing the results of the real-time forecasts, modifications were incorporated in the PWS-WRF modeling system in an effort to improve objective forecast skill. Changes were both geometric (model grid structure) and physical (different physics parameterizations).The weather during the summer-time FE was typical of the PWS in that it was characterized by a number of minor disturbances rotating around an anchored low, but with no major storms in the Gulf of Alaska. The basic PWS-WRF modeling system as implemented operationally for the FE performed well, especially considering the extremely complex terrain comprising the greater PWS region.Modifications to the initial PWS-WRF modeling system showed improvement in predicting surface variables, especially where the ambient flow interacted strongly with the terrain. Prediction of precipitation on an accumulated basis was more accurate than prediction on a day-to-day basis. The 18-day period was too short to provide reliable assessment and intercomparison of the quantitative precipitation forecasting (QPF) skill of the PWS-WRF model variants.

Biogeochemical modeling of CO 2 and CH 4 production in anoxic Arctic soil microcosms

DOE PAGES

Tang, Guoping; Zheng, Jianqiu; Xu, Xiaofeng; ...

2016-09-12

Soil organic carbon turnover to CO 2 and CH 4 is sensitive to soil redox potential and pH conditions. But, land surface models do not consider redox and pH in the aqueous phase explicitly, thereby limiting their use for making predictions in anoxic environments. Using recent data from incubations of Arctic soils, we extend the Community Land Model with coupled carbon and nitrogen (CLM-CN) decomposition cascade to include simple organic substrate turnover, fermentation, Fe(III) reduction, and methanogenesis reactions, and assess the efficacy of various temperature and pH response functions. Incorporating the Windermere Humic Aqueous Model (WHAM) enables us to approximatelymore » describe the observed pH evolution without additional parameterization. Though Fe(III) reduction is normally assumed to compete with methanogenesis, the model predicts that Fe(III) reduction raises the pH from acidic to neutral, thereby reducing environmental stress to methanogens and accelerating methane production when substrates are not limiting. Furthermore, the equilibrium speciation predicts a substantial increase in CO 2 solubility as pH increases, and taking into account CO 2 adsorption to surface sites of metal oxides further decreases the predicted headspace gas-phase fraction at low pH. Without adequate representation of these speciation reactions, as well as the impacts of pH, temperature, and pressure, the CO 2 production from closed microcosms can be substantially underestimated based on headspace CO 2 measurements only. Our results demonstrate the efficacy of geochemical models for simulating soil biogeochemistry and provide predictive understanding and mechanistic representations that can be incorporated into land surface models to improve climate predictions.« less

Prediction of skull fracture risk for children 0-9 months old through validated parametric finite element model and cadaver test reconstruction.

PubMed

Li, Zhigang; Liu, Weiguo; Zhang, Jinhuan; Hu, Jingwen

2015-09-01

Skull fracture is one of the most common pediatric traumas. However, injury assessment tools for predicting pediatric skull fracture risk is not well established mainly due to the lack of cadaver tests. Weber conducted 50 pediatric cadaver drop tests for forensic research on child abuse in the mid-1980s (Experimental studies of skull fractures in infants, Z Rechtsmed. 92: 87-94, 1984; Biomechanical fragility of the infant skull, Z Rechtsmed. 94: 93-101, 1985). To our knowledge, these studies contained the largest sample size among pediatric cadaver tests in the literature. However, the lack of injury measurements limited their direct application in investigating pediatric skull fracture risks. In this study, 50 pediatric cadaver tests from Weber's studies were reconstructed using a parametric pediatric head finite element (FE) model which were morphed into subjects with ages, head sizes/shapes, and skull thickness values that reported in the tests. The skull fracture risk curves for infants from 0 to 9 months old were developed based on the model-predicted head injury measures through logistic regression analysis. It was found that the model-predicted stress responses in the skull (maximal von Mises stress, maximal shear stress, and maximal first principal stress) were better predictors than global kinematic-based injury measures (peak head acceleration and head injury criterion (HIC)) in predicting pediatric skull fracture. This study demonstrated the feasibility of using age- and size/shape-appropriate head FE models to predict pediatric head injuries. Such models can account for the morphological variations among the subjects, which cannot be considered by a single FE human model.

Micromechanics analysis of space simulated thermal deformations and stresses in continuous fiber reinforced composites

NASA Technical Reports Server (NTRS)

Bowles, David E.

1990-01-01

Space simulated thermally induced deformations and stresses in continuous fiber reinforced composites were investigated with a micromechanics analysis. The investigation focused on two primary areas. First, available explicit expressions for predicting the effective coefficients of thermal expansion (CTEs) for a composite were compared with each other, and with a finite element (FE) analysis, developed specifically for this study. Analytical comparisons were made for a wide range of fiber/matrix systems, and predicted values were compared with experimental data. The second area of investigation focused on the determination of thermally induced stress fields in the individual constituents. Stresses predicted from the FE analysis were compared to those predicted from a closed-form solution to the composite cylinder (CC) model, for two carbon fiber/epoxy composites. A global-local formulation, combining laminated plate theory and FE analysis, was used to determine the stresses in multidirectional laminates. Thermally induced damage initiation predictions were also made.

Prediction of contact mechanics in metal-on-metal Total Hip Replacement for parametrically comprehensive designs and loads.

PubMed

Donaldson, Finn E; Nyman, Edward; Coburn, James C

2015-07-16

Manufacturers and investigators of Total Hip Replacement (THR) bearings require tools to predict the contact mechanics resulting from diverse design and loading parameters. This study provides contact mechanics solutions for metal-on-metal (MoM) bearings that encompass the current design space and could aid pre-clinical design optimization and evaluation. Stochastic finite element (FE) simulation was used to calculate the head-on-cup contact mechanics for five thousand combinations of design and loading parameters. FE results were used to train a Random Forest (RF) surrogate model to rapidly predict the contact patch dimensions, contact area, pressures and plastic deformations for arbitrary designs and loading. In addition to widely observed polar and edge contact, FE results included ring-polar, asymmetric-polar, and transitional categories which have previously received limited attention. Combinations of design and load parameters associated with each contact category were identified. Polar contact pressures were predicted in the range of 0-200 MPa with no permanent deformation. Edge loading (with subluxation) was associated with pressures greater than 500 MPa and induced permanent deformation in 83% of cases. Transitional-edge contact (with little subluxation) was associated with intermediate pressures and permanent deformation in most cases, indicating that, even with ideal anatomical alignment, bearings may face extreme wear challenges. Surrogate models were able to accurately predict contact mechanics 18,000 times faster than FE analyses. The developed surrogate models enable rapid prediction of MoM bearing contact mechanics across the most comprehensive range of loading and designs to date, and may be useful to those performing bearing design optimization or evaluation. Published by Elsevier Ltd.

Intercalation Dynamics in Lithium-Ion Batteries

DTIC Science & Technology

2009-09-01

When applied to strongly phase-separating, highly anisotropic materials such as LiFePO4 , this model predicts phase-transformation waves between the...new findings relevant to batteries: Defect Interactions: When applied to strongly phase-separating, highly anisotropic mate- rials such as LiFePO4 ...93 6.3.5 Relevance to LiFePO4 . . . . . . . . . . . . . . . . . . . . . . . . . . 93 6.3.6 Wave propagation

Fracture-Based Mesh Size Requirements for Matrix Cracks in Continuum Damage Mechanics Models

NASA Technical Reports Server (NTRS)

Leone, Frank A.; Davila, Carlos G.; Mabson, Gerald E.; Ramnath, Madhavadas; Hyder, Imran

2017-01-01

This paper evaluates the ability of progressive damage analysis (PDA) finite element (FE) models to predict transverse matrix cracks in unidirectional composites. The results of the analyses are compared to closed-form linear elastic fracture mechanics (LEFM) solutions. Matrix cracks in fiber-reinforced composite materials subjected to mode I and mode II loading are studied using continuum damage mechanics and zero-thickness cohesive zone modeling approaches. The FE models used in this study are built parametrically so as to investigate several model input variables and the limits associated with matching the upper-bound LEFM solutions. Specifically, the sensitivity of the PDA FE model results to changes in strength and element size are investigated.

Isolation and in silico analysis of Fe-superoxide dismutase in the cyanobacterium Nostoc commune.

PubMed

Kesheri, Minu; Kanchan, Swarna; Richa; Sinha, Rajeshwar P

2014-12-15

Cyanobacteria are known to endure various stress conditions due to the inbuilt potential for oxidative stress alleviation owing to the presence of an array of antioxidants. The present study shows that Antarctic cyanobacterium Nostoc commune possesses two antioxidative enzymes viz., superoxide dismutase (SOD) and catalase that jointly cope with environmental stresses prevailing at its natural habitat. Native-PAGE analysis illustrates the presence of a single prominent isoform recognized as Fe-SOD and three distinct isoforms of catalase. The protein sequence of Fe-SOD in N. commune retrieved from NCBI protein sequence database was used for in silico analysis. 3D structure of N. commune was predicted by comparative modeling using MODELLER 9v11. Further, this model was validated for its quality by Ramachandran plot, ERRAT, Verify 3D and ProSA-web which revealed good structure quality of the model. Multiple sequence alignment showed high conservation in N and C-terminal domain regions along with all metal binding positions in Fe-SOD which were also found to be highly conserved in all 28 cyanobacterial species under study, including N. commune. In silico prediction of isoelectric point and molecular weight of Fe-SOD was found to be 5.48 and 22,342.98Da respectively. The phylogenetic tree revealed that among 28 cyanobacterial species, Fe-SOD in N. commune was the closest evolutionary homolog of Fe-SOD in Nostoc punctiforme as evident by strong bootstrap value. Thus, N. commune may serve as a good biological model for studies related to survival of life under extreme conditions prevailing at the Antarctic region. Moreover cyanobacteria may be exploited for biochemical and biotechnological applications of enzymatic antioxidants. Copyright © 2014 Elsevier B.V. All rights reserved.

Stoichio-Kinetic Modeling of Fenton Chemistry in a Meat-Mimetic Aqueous-Phase Medium.

PubMed

Oueslati, Khaled; Promeyrat, Aurélie; Gatellier, Philippe; Daudin, Jean-Dominique; Kondjoyan, Alain

2018-05-31

Fenton reaction kinetics, which involved an Fe(II)/Fe(III) oxidative redox cycle, were studied in a liquid medium that mimics meat composition. Muscle antioxidants (enzymes, peptides, and vitamins) were added one by one in the medium to determine their respective effects on the formation of superoxide and hydroxyl radicals. A stoichio-kinetic mathematical model was used to predict the formation of these radicals under different iron and H 2 O 2 concentrations and temperature conditions. The difference between experimental and predicted results was mainly due to iron reactivity, which had to be taken into account in the model, and to uncertainties on some of the rate constant values introduced in the model. This stoichio-kinetic model will be useful to predict oxidation during meat processes, providing it can be completed to take into account the presence of myoglobin in the muscle.

Non-traditional stable isotope behaviors in immiscible silica-melts in a mafic magma chamber.

PubMed

Zhu, Dan; Bao, Huiming; Liu, Yun

2015-12-01

Non-traditional stable isotopes have increasingly been applied to studies of igneous processes including planetary differentiation. Equilibrium isotope fractionation of these elements in silicates is expected to be negligible at magmatic temperatures (δ(57)Fe difference often less than 0.2 per mil). However, an increasing number of data has revealed a puzzling observation, e.g., the δ(57)Fe for silicic magmas ranges from 0‰ up to 0.6‰, with the most positive δ(57)Fe almost exclusively found in A-type granitoids. Several interpretations have been proposed by different research groups, but these have so far failed to explain some aspects of the observations. Here we propose a dynamic, diffusion-induced isotope fractionation model that assumes Si-melts are growing and ascending immiscibly in a Fe-rich bulk magma chamber. Our model offers predictions on the behavior of non-traditional stable isotope such as Fe, Mg, Si, and Li that are consistent with observations from many A-type granitoids, especially those associated with layered intrusions. Diffusion-induced isotope fractionation may be more commonly preserved in magmatic rocks than was originally predicted.

Predictive modeling of crystal accumulation in high-level waste glass melters processing radioactive waste

DOE Office of Scientific and Technical Information (OSTI.GOV)

Matyáš, Josef; Gervasio, Vivianaluxa; Sannoh, Sulaiman E.

We present that the effectiveness of high-level waste vitrification at Hanford's Waste Treatment and Immobilization Plant may be limited by precipitation/accumulation of spinel crystals [(Fe, Ni, Mn, Zn)(Fe, Cr) 2O 4] in the glass discharge riser of Joule-heated ceramic melters during idling. These crystals do not affect glass durability; however, if accumulated in thick layers, they can clog the melter and prevent discharge of molten glass into canisters. To address this problem, an empirical model was developed that can predict thicknesses of accumulated layers as a function of glass composition. This model predicts well the accumulation of single crystals and/ormore » small-scale agglomerates, but excessive agglomeration observed in high-Ni-Fe glass resulted in an underprediction of accumulated layers, which gradually worsened over time as an increased number of agglomerates formed. In conclusion, the accumulation rate of ~53.8 ± 3.7 μm/h determined for this glass will result in a ~26 mm-thick layer after 20 days of melter idling.« less

Predictive modeling of crystal accumulation in high-level waste glass melters processing radioactive waste

DOE PAGES

Matyáš, Josef; Gervasio, Vivianaluxa; Sannoh, Sulaiman E.; ...

2017-08-30

We present that the effectiveness of high-level waste vitrification at Hanford's Waste Treatment and Immobilization Plant may be limited by precipitation/accumulation of spinel crystals [(Fe, Ni, Mn, Zn)(Fe, Cr) 2O 4] in the glass discharge riser of Joule-heated ceramic melters during idling. These crystals do not affect glass durability; however, if accumulated in thick layers, they can clog the melter and prevent discharge of molten glass into canisters. To address this problem, an empirical model was developed that can predict thicknesses of accumulated layers as a function of glass composition. This model predicts well the accumulation of single crystals and/ormore » small-scale agglomerates, but excessive agglomeration observed in high-Ni-Fe glass resulted in an underprediction of accumulated layers, which gradually worsened over time as an increased number of agglomerates formed. In conclusion, the accumulation rate of ~53.8 ± 3.7 μm/h determined for this glass will result in a ~26 mm-thick layer after 20 days of melter idling.« less

Three-dimensional thermal finite element modeling of lithium-ion battery in thermal abuse application

NASA Astrophysics Data System (ADS)

Guo, Guifang; Long, Bo; Cheng, Bo; Zhou, Shiqiong; Xu, Peng; Cao, Binggang

In order to better understand the thermal abuse behavior of high capacities and large power lithium-ion batteries for electric vehicle application, a three-dimensional thermal model has been developed for analyzing the temperature distribution under abuse conditions. The model takes into account the effects of heat generation, internal conduction and convection, and external heat dissipation to predict the temperature distribution in a battery. Three-dimensional model also considers the geometrical features to simulate oven test, which are significant in larger cells for electric vehicle application. The model predictions are compared to oven test results for VLP 50/62/100S-Fe (3.2 V/55 Ah) LiFePO 4/graphite cells and shown to be in great agreement.

Differences in 3D vs. 2D analysis in lumbar spinal fusion simulations.

PubMed

Hsu, Hung-Wei; Bashkuev, Maxim; Pumberger, Matthias; Schmidt, Hendrik

2018-04-27

Lumbar interbody fusion is currently the gold standard in treating patients with disc degeneration or segmental instability. Despite it having been used for several decades, the non-union rate remains high. A failed fusion is frequently attributed to an inadequate mechanical environment after instrumentation. Finite element (FE) models can provide insights into the mechanics of the fusion process. Previous fusion simulations using FE models showed that the geometries and material of the cage can greatly influence the fusion outcome. However, these studies used axisymmetric models which lacked realistic spinal geometries. Therefore, different modeling approaches were evaluated to understand the bone-formation process. Three FE models of the lumbar motion segment (L4-L5) were developed: 2D, Sym-3D and Nonsym-3D. The fusion process based on existing mechano-regulation algorithms using the FE simulations to evaluate the mechanical environment was then integrated into these models. In addition, the influence of different lordotic angles (5, 10 and 15°) was investigated. The volume of newly formed bone, the axial stiffness of the whole segment and bone distribution inside and surrounding the cage were evaluated. In contrast to the Nonsym-3D, the 2D and Sym-3D models predicted excessive bone formation prior to bridging (peak values with 36 and 9% higher than in equilibrium, respectively). The 3D models predicted a more uniform bone distribution compared to the 2D model. The current results demonstrate the crucial role of the realistic 3D geometry of the lumbar motion segment in predicting bone formation after lumbar spinal fusion. Copyright © 2018 Elsevier Ltd. All rights reserved.

Evaluation of Human and Anthropomorphic Test Device Finite Element Models under Spaceflight Loading Conditions

NASA Technical Reports Server (NTRS)

Putnam, Jacob P.; Untaroiu, Costin; Somers. Jeffrey

2014-01-01

In an effort to develop occupant protection standards for future multipurpose crew vehicles, the National Aeronautics and Space Administration (NASA) has looked to evaluate the test device for human occupant restraint with the modification kit (THOR-K) anthropomorphic test device (ATD) in relevant impact test scenarios. With the allowance and support of the National Highway Traffic Safety Administration, NASA has performed a series of sled impact tests on the latest developed THOR-K ATD. These tests were performed to match test conditions from human volunteer data previously collected by the U.S. Air Force. The objective of this study was to evaluate the THOR-K finite element (FE) model and the Total HUman Model for Safety (THUMS) FE model with respect to the tests performed. These models were evaluated in spinal and frontal impacts against kinematic and kinetic data recorded in ATD and human testing. Methods: The FE simulations were developed based on recorded pretest ATD/human position and sled acceleration pulses measured during testing. Predicted responses by both human and ATD models were compared to test data recorded under the same impact conditions. The kinematic responses of the models were quantitatively evaluated using the ISO-metric curve rating system. In addition, ATD injury criteria and human stress/strain data were calculated to evaluate the risk of injury predicted by the ATD and human model, respectively. Results: Preliminary results show well-correlated response between both FE models and their physical counterparts. In addition, predicted ATD injury criteria and human model stress/strain values are shown to positively relate. Kinematic comparison between human and ATD models indicates promising biofidelic response, although a slightly stiffer response is observed within the ATD. Conclusion: As a compliment to ATD testing, numerical simulation provides efficient means to assess vehicle safety throughout the design process and further improve the design of physical ATDs. The assessment of the THOR-K and THUMS FE models in a spaceflight testing condition is an essential first step to implementing these models in the computational evaluation of spacecraft occupant safety. Promising results suggest future use of these models in the aerospace field.

"Negative capacitance" in resistor-ferroelectric and ferroelectric-dielectric networks: Apparent or intrinsic?

NASA Astrophysics Data System (ADS)

Saha, Atanu K.; Datta, Suman; Gupta, Sumeet K.

2018-03-01

In this paper, we describe and analytically substantiate an alternate explanation for the negative capacitance (NC) effect in ferroelectrics (FE). We claim that the NC effect previously demonstrated in resistance-ferroelectric (R-FE) networks does not necessarily validate the existence of "S" shaped relation between polarization and voltage (according to Landau theory). In fact, the NC effect can be explained without invoking the "S"-shaped behavior of FE. We employ an analytical model for FE (Miller model) in which the steady state polarization strictly increases with the voltage across the FE and show that despite the inherent positive FE capacitance, reduction in FE voltage with the increase in its charge is possible in a R-FE network as well as in a ferroelectric-dielectric (FE-DE) stack. This can be attributed to a large increase in FE capacitance near the coercive voltage coupled with the polarization lag with respect to the electric field. Under certain conditions, these two factors yield transient NC effect. We analytically derive conditions for NC effect in R-FE and FE-DE networks. We couple our analysis with extensive simulations to explain the evolution of NC effect. We also compare the trends predicted by the aforementioned Miller model with Landau-Khalatnikov (L-K) model (static negative capacitance due to "S"-shape behaviour) and highlight the differences between the two approaches. First, with an increase in external resistance in the R-FE network, NC effect shows a non-monotonic behavior according to Miller model but increases according to L-K model. Second, with the increase in ramp-rate of applied voltage in the FE-DE stack, NC effect increases according to Miller model but decreases according to L-K model. These results unveil a possible way to experimentally validate the actual reason of NC effect in FE.

Nanoscale Fe/Ag particles activated persulfate: optimization using response surface methodology.

PubMed

Silveira, Jefferson E; Barreto-Rodrigues, Marcio; Cardoso, Tais O; Pliego, Gema; Munoz, Macarena; Zazo, Juan A; Casas, José A

2017-05-01

This work studied the bimetallic nanoparticles Fe-Ag (nZVI-Ag) activated persulfate (PS) in aqueous solution using response surface methodology. The Box-Behnken design (BBD) was employed to optimize three parameters (nZVI-Ag dose, reaction temperature, and PS concentration) using 4-chlorophenol (4-CP) as the target pollutant. The synthesis of nZVI-Ag particles was carried out through a reduction of FeCl 2 with NaBH 4 followed by reductive deposition of Ag. The catalyst was characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM) and Brunauer-Emmett-Teller (BET) surface area. The BBD was considered a satisfactory model to optimize the process. Confirmatory tests were carried out using predicted and experimental values under the optimal conditions (50 mg L -1 nZVI-Ag, 21 mM PS at 57 °C) and the complete removal of 4-CP achieved experimentally was successfully predicted by the model, whereas the mineralization degree predicted (90%) was slightly overestimated against the measured data (83%).

Contact-coupled impact of slender rods: analysis and experimental validation

PubMed Central

Tibbitts, Ira B.; Kakarla, Deepika; Siskey, Stephanie; Ochoa, Jorge A.; Ong, Kevin L.; Brannon, Rebecca M.

2013-01-01

To validate models of contact mechanics in low speed structural impact, slender rods were impacted in a drop tower, and measurements of the contact and vibration were compared to analytical and finite element (FE) models. The contact area was recorded using a novel thin-film transfer technique, and the contact duration was measured using electrical continuity. Strain gages recorded the vibratory strain in one rod, and a laser Doppler vibrometer measured speed. The experiment was modeled analytically on a one-dimensional spatial domain using a quasi-static Hertzian contact law and a system of delay differential equations. The three-dimensional FE model used hexahedral elements, a penalty contact algorithm, and explicit time integration. A small submodel taken from the initial global FE model economically refined the analysis in the small contact region. Measured contact areas were within 6% of both models’ predictions, peak speeds within 2%, cyclic strains within 12 με (RMS value), and contact durations within 2 μs. The global FE model and the measurements revealed small disturbances, not predicted by the analytical model, believed to be caused by interactions of the non-planar stress wavefront with the rod’s ends. The accuracy of the predictions for this simple test, as well as the versatility of the diagnostic tools, validates the theoretical and computational models, corroborates instrument calibration, and establishes confidence that the same methods may be used in experimental and computational study of contact mechanics during impact of more complicated structures. Recommendations are made for applying the methods to a particular biomechanical problem: the edge-loading of a loose prosthetic hip joint which can lead to premature wear and prosthesis failure. PMID:24729630

FE-simulation of hot forging with an integrated heat treatment with the objective of residual stress prediction

NASA Astrophysics Data System (ADS)

Behrens, Bernd-Arno; Chugreeva, Anna; Chugreev, Alexander

2018-05-01

Hot forming as a coupled thermo-mechanical process comprises numerous material phenomena with a corresponding impact on the material behavior during and after the forming process as well as on the final component performance. In this context, a realistic FE-simulation requires reliable mathematical models as well as detailed thermo-mechanical material data. This paper presents experimental and numerical results focused on the FE-based simulation of a hot forging process with a subsequent heat treatment step aiming at the prediction of the final mechanical properties and residual stress state in the forged component made of low alloy CrMo-steel DIN 42CrMo4. For this purpose, hot forging experiments of connecting rod geometry with a corresponding metallographic analysis and x-ray residual stress measurements have been carried out. For the coupled thermo-mechanical-metallurgical FE-simulations, a special user-defined material model based on the additive strain decomposition method and implemented in Simufact Forming via MSC.Marc solver features has been used.

An Arrhenius-type viscosity function to model sintering using the Skorohod Olevsky viscous sintering model within a finite element code.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ewsuk, Kevin Gregory; Arguello, Jose Guadalupe, Jr.; Reiterer, Markus W.

2006-02-01

The ease and ability to predict sintering shrinkage and densification with the Skorohod-Olevsky viscous sintering (SOVS) model within a finite-element (FE) code have been improved with the use of an Arrhenius-type viscosity function. The need for a better viscosity function was identified by evaluating SOVS model predictions made using a previously published polynomial viscosity function. Predictions made using the original, polynomial viscosity function do not accurately reflect experimentally observed sintering behavior. To more easily and better predict sintering behavior using FE simulations, a thermally activated viscosity function based on creep theory was used with the SOVS model. In comparison withmore » the polynomial viscosity function, SOVS model predictions made using the Arrhenius-type viscosity function are more representative of experimentally observed viscosity and sintering behavior. Additionally, the effects of changes in heating rate on densification can easily be predicted with the Arrhenius-type viscosity function. Another attribute of the Arrhenius-type viscosity function is that it provides the potential to link different sintering models. For example, the apparent activation energy, Q, for densification used in the construction of the master sintering curve for a low-temperature cofire ceramic dielectric has been used as the apparent activation energy for material flow in the Arrhenius-type viscosity function to predict heating rate-dependent sintering behavior using the SOVS model.« less

Effect of Material Thermo-viscoplastic Modeling on the Prediction of Forming Limit Curves of Aluminum Alloy 5086

NASA Astrophysics Data System (ADS)

Chu, Xingrong; Leotoing, Lionel; Guines, Dominique; Ragneau, Eric

2015-09-01

A solution to improve the formability of aluminum alloy sheets can consist in investigating warm forming processes. The optimization of forming process parameters needs a precise evaluation of material properties and sheet metal formability for actual operating environment. Based on the analytical M-K theory, a finite element (FE) M-K model was proposed to predict forming limit curves (FLCs) at different temperatures and strain rates. The influences of initial imperfection value ( f 0) and material thermos-viscoplastic model on the FLCs are discussed in this work. The flow stresses of AA5086 were characterized by uniaxial tensile tests at different temperatures (20, 150, and 200 °C) and equivalent strain rates (0.0125, 0.125, and 1.25 s-1). Three types of hardening models (power law model, saturation model, and mixed model) were proposed and adapted to correlate the experimental flow stresses. The three hardening models were implemented into the FE M-K model in order to predict FLCs for different forming conditions. The predicted limit strains are very sensitive to the thermo-viscoplastic modeling of AA5086 and to the calibration of the initial geometrical imperfection which controls the onset of necking.

Study on LOC for modern facility agriculture automatic walking equipment LiFePO4 battery

NASA Astrophysics Data System (ADS)

Liu, Xuepeng; Zhao, Dongmei

2017-08-01

LiFePO4 battery LOC (life Of Charge) is the assessment of the ability to work within a cycle of battery charge and discharge period, which likes the miles for vehicle. LOC is related with battery capacity, working condition and stress. LOC consists of the model of the battery's SOC online prediction model, the analysis of RBSOC and the LOC model of multi-condition and multi-stress.

Supernova-driven outflows and chemical evolution of dwarf spheroidal galaxies

PubMed Central

Qian, Yong-Zhong; Wasserburg, G. J.

2012-01-01

We present a general phenomenological model for the metallicity distribution (MD) in terms of [Fe/H] for dwarf spheroidal galaxies (dSphs). These galaxies appear to have stopped accreting gas from the intergalactic medium and are fossilized systems with their stars undergoing slow internal evolution. For a wide variety of infall histories of unprocessed baryonic matter to feed star formation, most of the observed MDs can be well described by our model. The key requirement is that the fraction of the gas mass lost by supernova-driven outflows is close to unity. This model also predicts a relationship between the total stellar mass and the mean metallicity for dSphs in accord with properties of their dark matter halos. The model further predicts as a natural consequence that the abundance ratios [E/Fe] for elements such as O, Mg, and Si decrease for stellar populations at the higher end of the [Fe/H] range in a dSph. We show that, for infall rates far below the net rate of gas loss to star formation and outflows, the MD in our model is very sharply peaked at one [Fe/H] value, similar to what is observed in most globular clusters. This result suggests that globular clusters may be end members of the same family as dSphs. PMID:22411827

Supernova-driven outflows and chemical evolution of dwarf spheroidal galaxies.

PubMed

Qian, Yong-Zhong; Wasserburg, G J

2012-03-27

We present a general phenomenological model for the metallicity distribution (MD) in terms of [Fe/H] for dwarf spheroidal galaxies (dSphs). These galaxies appear to have stopped accreting gas from the intergalactic medium and are fossilized systems with their stars undergoing slow internal evolution. For a wide variety of infall histories of unprocessed baryonic matter to feed star formation, most of the observed MDs can be well described by our model. The key requirement is that the fraction of the gas mass lost by supernova-driven outflows is close to unity. This model also predicts a relationship between the total stellar mass and the mean metallicity for dSphs in accord with properties of their dark matter halos. The model further predicts as a natural consequence that the abundance ratios [E/Fe] for elements such as O, Mg, and Si decrease for stellar populations at the higher end of the [Fe/H] range in a dSph. We show that, for infall rates far below the net rate of gas loss to star formation and outflows, the MD in our model is very sharply peaked at one [Fe/H] value, similar to what is observed in most globular clusters. This result suggests that globular clusters may be end members of the same family as dSphs.

High-resolution Laboratory Measurements of Coronal Lines near the Fe IX Line at 171 Å

NASA Astrophysics Data System (ADS)

Beiersdorfer, Peter; Träbert, Elmar

2018-02-01

We present high-resolution laboratory measurements in the spectral region between 165 and 175 Å that focus on the emission from various ions of C, O, F, Ne, S, Ar, Fe, and Ni. This wavelength region is centered on the λ171 Fe IX channel of the Atmospheric Imaging Assembly on the Solar Dynamics Observatory, and we place special emphasis on the weaker emission lines of Fe IX predicted in this region. In general, our measurements show a multitude of weak lines missing in the current databases, where the emission lines of Ni are probably most in need of further identification and reclassification. We also find that the wavelengths of some of the known lines need updating. Using the multi-reference Møller–Plesset method for wavelength predictions and collisional-radiative modeling of the line intensities, we have made tentative assignments of more than a dozen lines to the spectrum of Fe IX, some of which have formerly been identified as Fe VII, Fe XIV, or Fe XVI lines. Several Fe features remain unassigned, although they appear to be either Fe VII or Fe X lines. Further work will be needed to complete and correct the spectral line lists in this wavelength region.

A Validated Open-Source Multisolver Fourth-Generation Composite Femur Model.

PubMed

MacLeod, Alisdair R; Rose, Hannah; Gill, Harinderjit S

2016-12-01

Synthetic biomechanical test specimens are frequently used for preclinical evaluation of implant performance, often in combination with numerical modeling, such as finite-element (FE) analysis. Commercial and freely available FE packages are widely used with three FE packages in particular gaining popularity: abaqus (Dassault Systèmes, Johnston, RI), ansys (ANSYS, Inc., Canonsburg, PA), and febio (University of Utah, Salt Lake City, UT). To the best of our knowledge, no study has yet made a comparison of these three commonly used solvers. Additionally, despite the femur being the most extensively studied bone in the body, no freely available validated model exists. The primary aim of the study was primarily to conduct a comparison of mesh convergence and strain prediction between the three solvers (abaqus, ansys, and febio) and to provide validated open-source models of a fourth-generation composite femur for use with all the three FE packages. Second, we evaluated the geometric variability around the femoral neck region of the composite femurs. Experimental testing was conducted using fourth-generation Sawbones® composite femurs instrumented with strain gauges at four locations. A generic FE model and four specimen-specific FE models were created from CT scans. The study found that the three solvers produced excellent agreement, with strain predictions being within an average of 3.0% for all the solvers (r2 > 0.99) and 1.4% for the two commercial codes. The average of the root mean squared error against the experimental results was 134.5% (r2 = 0.29) for the generic model and 13.8% (r2 = 0.96) for the specimen-specific models. It was found that composite femurs had variations in cortical thickness around the neck of the femur of up to 48.4%. For the first time, an experimentally validated, finite-element model of the femur is presented for use in three solvers. This model is freely available online along with all the supporting validation data.

Integration of system identification and finite element modelling of nonlinear vibrating structures

NASA Astrophysics Data System (ADS)

Cooper, Samson B.; DiMaio, Dario; Ewins, David J.

2018-03-01

The Finite Element Method (FEM), Experimental modal analysis (EMA) and other linear analysis techniques have been established as reliable tools for the dynamic analysis of engineering structures. They are often used to provide solutions to small and large structures and other variety of cases in structural dynamics, even those exhibiting a certain degree of nonlinearity. Unfortunately, when the nonlinear effects are substantial or the accuracy of the predicted response is of vital importance, a linear finite element model will generally prove to be unsatisfactory. As a result, the validated linear FE model requires further enhancement so that it can represent and predict the nonlinear behaviour exhibited by the structure. In this paper, a pragmatic approach to integrating test-based system identification and FE modelling of a nonlinear structure is presented. This integration is based on three different phases: the first phase involves the derivation of an Underlying Linear Model (ULM) of the structure, the second phase includes experiment-based nonlinear identification using measured time series and the third phase covers augmenting the linear FE model and experimental validation of the nonlinear FE model. The proposed case study is demonstrated on a twin cantilever beam assembly coupled with a flexible arch shaped beam. In this case, polynomial-type nonlinearities are identified and validated with force-controlled stepped-sine test data at several excitation levels.

Orion Crew Member Injury Predictions during Land and Water Landings

NASA Technical Reports Server (NTRS)

Lawrence, Charles; Littell, Justin D.; Fasanella, Edwin L.; Tabiei, Ala

2008-01-01

A review of astronaut whole body impact tolerance is discussed for land or water landings of the next generation manned space capsule named Orion. LS-DYNA simulations of Orion capsule landings are performed to produce a low, moderate, and high probability of injury. The paper evaluates finite element (FE) seat and occupant simulations for assessing injury risk for the Orion crew and compares these simulations to whole body injury models commonly referred to as the Brinkley criteria. The FE seat and crash dummy models allow for varying the occupant restraint systems, cushion materials, side constraints, flailing of limbs, and detailed seat/occupant interactions to minimize landing injuries to the crew. The FE crash test dummies used in conjunction with the Brinkley criteria provides a useful set of tools for predicting potential crew injuries during vehicle landings.

Finite element analysis of moment-rotation relationships for human cervical spine.

PubMed

Zhang, Qing Hang; Teo, Ee Chon; Ng, Hong Wan; Lee, Vee Sin

2006-01-01

A comprehensive, geometrically accurate, nonlinear C0-C7 FE model of head and cervical spine based on the actual geometry of a human cadaver specimen was developed. The motions of each cervical vertebral level under pure moment loading of 1.0 Nm applied incrementally on the skull to simulate the movements of the head and cervical spine under flexion, tension, axial rotation and lateral bending with the inferior surface of the C7 vertebral body fully constrained were analysed. The predicted range of motion (ROM) for each motion segment were computed and compared with published experimental data. The model predicted the nonlinear moment-rotation relationship of human cervical spine. Under the same loading magnitude, the model predicted the largest rotation in extension, followed by flexion and axial rotation, and least ROM in lateral bending. The upper cervical spines are more flexible than the lower cervical levels. The motions of the two uppermost motion segments account for half (or even higher) of the whole cervical spine motion under rotational loadings. The differences in the ROMs among the lower cervical spines (C3-C7) were relatively small. The FE predicted segmental motions effectively reflect the behavior of human cervical spine and were in agreement with the experimental data. The C0-C7 FE model offers potentials for biomedical and injury studies.

The formation of magnetic silicide Fe3Si clusters during ion implantation

NASA Astrophysics Data System (ADS)

Balakirev, N.; Zhikharev, V.; Gumarov, G.

2014-05-01

A simple two-dimensional model of the formation of magnetic silicide Fe3Si clusters during high-dose Fe ion implantation into silicon has been proposed and the cluster growth process has been computer simulated. The model takes into account the interaction between the cluster magnetization and magnetic moments of Fe atoms random walking in the implanted layer. If the clusters are formed in the presence of the external magnetic field parallel to the implanted layer, the model predicts the elongation of the growing cluster in the field direction. It has been proposed that the cluster elongation results in the uniaxial magnetic anisotropy in the plane of the implanted layer, which is observed in iron silicide films ion-beam synthesized in the external magnetic field.

Observed and modeled seasonal trends in dissolved and particulate Cu, Fe, Mn, and Zn in a mining-impacted stream.

PubMed

Butler, Barbara A; Ranville, James F; Ross, Philippe E

2008-06-01

North Fork Clear Creek (NFCC) in Colorado, an acid-mine drainage (AMD) impacted stream, was chosen to examine the distribution of dissolved and particulate Cu, Fe, Mn, and Zn in the water column, with respect to seasonal hydrologic controls. NFCC is a high-gradient stream with discharge directly related to snowmelt and strong seasonal storms. Additionally, conditions in the stream cause rapid precipitation of large amounts of hydrous iron oxides (HFO) that sequester metals. Because AMD-impacted systems are complex, geochemical modeling may assist with predictions and/or confirmations of processes occurring in these environments. This research used Visual-MINTEQ to determine if field data collected over a two and one-half year study would be well represented by modeling with a currently existing model, while limiting the number of processes modeled and without modifications to the existing model's parameters. Observed distributions between dissolved and particulate phases in the water column varied greatly among the metals, with average dissolved fractions being >90% for Mn, approximately 75% for Zn, approximately 30% for Cu, and <10% for Fe. A strong seasonal trend was observed for the metals predominantly in the dissolved phase (Mn and Zn), with increasing concentrations during base-flow conditions and decreasing concentrations during spring-runoff. This trend was less obvious for Cu and Fe. Within hydrologic seasons, storm events significantly influenced in-stream metals concentrations. The most simplified modeling, using solely sorption to HFO, gave predicted percentage particulate Cu results for most samples to within a factor of two of the measured values, but modeling data were biased toward over-prediction. About one-half of the percentage particulate Zn data comparisons fell within a factor of two, with the remaining data being under-predicted. Slightly more complex modeling, which included dissolved organic carbon (DOC) as a solution phase ligand, significantly reduced the positive bias between observed and predicted percentage particulate Cu, while inclusion of hydrous manganese oxide (HMO) yielded model results more representative of the observed percentage particulate Zn. These results indicate that there is validity in the use of an existing model, without alteration and with typically collected water chemistry data, to describe complex natural systems, but that processes considered optimal for one metal might not be applicable for all metals in a given water sample.

Non-traditional stable isotope behaviors in immiscible silica-melts in a mafic magma chamber

PubMed Central

Zhu, Dan; Bao, Huiming; Liu, Yun

2015-01-01

Non-traditional stable isotopes have increasingly been applied to studies of igneous processes including planetary differentiation. Equilibrium isotope fractionation of these elements in silicates is expected to be negligible at magmatic temperatures (δ57Fe difference often less than 0.2 per mil). However, an increasing number of data has revealed a puzzling observation, e.g., the δ57Fe for silicic magmas ranges from 0‰ up to 0.6‰, with the most positive δ57Fe almost exclusively found in A-type granitoids. Several interpretations have been proposed by different research groups, but these have so far failed to explain some aspects of the observations. Here we propose a dynamic, diffusion-induced isotope fractionation model that assumes Si-melts are growing and ascending immiscibly in a Fe-rich bulk magma chamber. Our model offers predictions on the behavior of non-traditional stable isotope such as Fe, Mg, Si, and Li that are consistent with observations from many A-type granitoids, especially those associated with layered intrusions. Diffusion-induced isotope fractionation may be more commonly preserved in magmatic rocks than was originally predicted. PMID:26620121

A pseudo-elastic effective material property representation of the costal cartilage for use in finite element models of the whole human body.

PubMed

Forman, Jason L; de Dios, Eduardo del Pozo; Kent, Richard W

2010-12-01

Injury-predictive finite element (FE) models of the chest must reproduce the structural coupling behavior of the costal cartilage accurately. Gross heterogeneities (the perichondrium and calcifications) may cause models developed based on local material properties to erroneously predict the structural behavior of cartilage segments. This study sought to determine the pseudo-elastic effective material properties required to reproduce the structural behavior of the costal cartilage under loading similar to what might occur in a frontal automobile collision. Twenty-eight segments of cadaveric costal cartilage were subjected to cantilever-like, dynamic loading. Three limited-mesh FE models were then developed for each specimen, having element sizes of 10 mm (typical of current whole-body FE models), 3 mm, and 2 mm. The cartilage was represented as a homogeneous, isotropic, linear elastic material. The elastic moduli of the cartilage models were optimized to fit the anterior-posterior (x-axis) force versus displacement responses observed in the experiments. For a subset of specimens, additional model validation tests were performed under a second boundary condition. The pseudo-elastic effective moduli ranged from 4.8 to 49 MPa, with an average and standard deviation of 22 ± 13.6 MPa. The models were limited in their ability to reproduce the lateral (y-axis) force responses observed in the experiments. The prediction of the x-axis and y-axis forces in the second boundary condition varied. Neither the effective moduli nor the model fit were significantly affected (Student's t-test, p < 0.05) by the model mesh density. The average pseudo-elastic effective moduli were significantly (p < 0.05) greater than local costal cartilage modulus values reported in the literature. These results are consistent with the presence of stiffening heterogeneities within the costal cartilage structure. These effective modulus values may provide guidance for the representation of the costal cartilage in whole-body FE models where these heterogeneities cannot be modeled distinctly.

Full-scale testing and progressive damage modeling of sandwich composite aircraft fuselage structure

NASA Astrophysics Data System (ADS)

Leone, Frank A., Jr.

A comprehensive experimental and computational investigation was conducted to characterize the fracture behavior and structural response of large sandwich composite aircraft fuselage panels containing artificial damage in the form of holes and notches. Full-scale tests were conducted where panels were subjected to quasi-static combined pressure, hoop, and axial loading up to failure. The panels were constructed using plain-weave carbon/epoxy prepreg face sheets and a Nomex honeycomb core. Panel deformation and notch tip damage development were monitored during the tests using several techniques, including optical observations, strain gages, digital image correlation (DIC), acoustic emission (AE), and frequency response (FR). Additional pretest and posttest inspections were performed via thermography, computer-aided tap tests, ultrasound, x-radiography, and scanning electron microscopy. The framework to simulate damage progression and to predict residual strength through use of the finite element (FE) method was developed. The DIC provided local and full-field strain fields corresponding to changes in the state-of-damage and identified the strain components driving damage progression. AE was monitored during loading of all panels and data analysis methodologies were developed to enable real-time determination of damage initiation, progression, and severity in large composite structures. The FR technique has been developed, evaluating its potential as a real-time nondestructive inspection technique applicable to large composite structures. Due to the large disparity in scale between the fuselage panels and the artificial damage, a global/local analysis was performed. The global FE models fully represented the specific geometries, composite lay-ups, and loading mechanisms of the full-scale tests. A progressive damage model was implemented in the local FE models, allowing the gradual failure of elements in the vicinity of the artificial damage. A set of modifications to the definitions of the local FE model boundary conditions is proposed and developed to address several issues related to the scalability of progressive damage modeling concepts, especially in regards to full-scale fuselage structures. Notable improvements were observed in the ability of the FE models to predict the strength of damaged composite fuselage structures. Excellent agreement has been established between the FE model predictions and the experimental results recorded by DIC, AE, FR, and visual observations.

Rapid Adsorption of Heavy Metals by Fe3O4/Talc Nanocomposite and Optimization Study Using Response Surface Methodology

PubMed Central

Kalantari, Katayoon; Ahmad, Mansor B.; Masoumi, Hamid Reza Fard; Shameli, Kamyar; Basri, Mahiran; Khandanlou, Roshanak

2014-01-01

Fe3O4/talc nanocomposite was used for removal of Cu(II), Ni(II), and Pb(II) ions from aqueous solutions. Experiments were designed by response surface methodology (RSM) and a quadratic model was used to predict the variables. The adsorption parameters such as adsorbent dosage, removal time, and initial ion concentration were used as the independent variables and their effects on heavy metal ion removal were investigated. Analysis of variance was incorporated to judge the adequacy of the models. Optimal conditions with initial heavy metal ion concentration of 100, 92 and 270 mg/L, 120 s of removal time and 0.12 g of adsorbent amount resulted in 72.15%, 50.23%, and 91.35% removal efficiency for Cu(II), Ni(II), and Pb(II), respectively. The predictions of the model were in good agreement with experimental results and the Fe3O4/talc nanocomposite was successfully used to remove heavy metals from aqueous solutions. PMID:25050784

Rapid adsorption of heavy metals by Fe3O4/talc nanocomposite and optimization study using response surface methodology.

PubMed

Kalantari, Katayoon; Ahmad, Mansor B; Masoumi, Hamid Reza Fard; Shameli, Kamyar; Basri, Mahiran; Khandanlou, Roshanak

2014-07-21

Fe3O4/talc nanocomposite was used for removal of Cu(II), Ni(II), and Pb(II) ions from aqueous solutions. Experiments were designed by response surface methodology (RSM) and a quadratic model was used to predict the variables. The adsorption parameters such as adsorbent dosage, removal time, and initial ion concentration were used as the independent variables and their effects on heavy metal ion removal were investigated. Analysis of variance was incorporated to judge the adequacy of the models. Optimal conditions with initial heavy metal ion concentration of 100, 92 and 270 mg/L, 120 s of removal time and 0.12 g of adsorbent amount resulted in 72.15%, 50.23%, and 91.35% removal efficiency for Cu(II), Ni(II), and Pb(II), respectively. The predictions of the model were in good agreement with experimental results and the Fe3O4/talc nanocomposite was successfully used to remove heavy metals from aqueous solutions.

Numerical Simulation of Roller Levelling using SIMULIA Abaqus

NASA Astrophysics Data System (ADS)

Trusov, K. A.; Mishnev, P. A.; Kopaev, O. V.; Nushtaev, D. V.

2017-12-01

The finite element (FE) 2D-model of roller levelling process is developed in the SIMILIA Abaqus. The objective of this paper is development FE-model and investigation of adjustable parameters of roller leveller together with elastic-plastic material behaviour. Properties of the material were determined experimentally. After levelling, the strip had a residual stress distribution. The longbow after cutting is predicted too. Recommendation for practical use were proposed.

Fracture simulation of restored teeth using a continuum damage mechanics failure model.

PubMed

Li, Haiyan; Li, Jianying; Zou, Zhenmin; Fok, Alex Siu-Lun

2011-07-01

The aim of this paper is to validate the use of a finite-element (FE) based continuum damage mechanics (CDM) failure model to simulate the debonding and fracture of restored teeth. Fracture testing of plastic model teeth, with or without a standard Class-II MOD (mesial-occusal-distal) restoration, was carried out to investigate their fracture behavior. In parallel, 2D FE models of the teeth are constructed and analyzed using the commercial FE software ABAQUS. A CDM failure model, implemented into ABAQUS via the user element subroutine (UEL), is used to simulate the debonding and/or final fracture of the model teeth under a compressive load. The material parameters needed for the CDM model to simulate fracture are obtained through separate mechanical tests. The predicted results are then compared with the experimental data of the fracture tests to validate the failure model. The failure processes of the intact and restored model teeth are successfully reproduced by the simulation. However, the fracture parameters obtained from testing small specimens need to be adjusted to account for the size effect. The results indicate that the CDM model is a viable model for the prediction of debonding and fracture in dental restorations. Copyright © 2011 Academy of Dental Materials. Published by Elsevier Ltd. All rights reserved.

The construction of life prediction models for the design of Stirling engine heater components

NASA Technical Reports Server (NTRS)

Petrovich, A.; Bright, A.; Cronin, M.; Arnold, S.

1983-01-01

The service life of Stirling-engine heater structures of Fe-based high-temperature alloys is predicted using a numerical model based on a linear-damage approach and published test data (engine test data for a Co-based alloy and tensile-test results for both the Co-based and the Fe-based alloys). The operating principle of the automotive Stirling engine is reviewed; the economic and technical factors affecting the choice of heater material are surveyed; the test results are summarized in tables and graphs; the engine environment and automotive duty cycle are characterized; and the modeling procedure is explained. It is found that the statistical scatter of the fatigue properties of the heater components needs to be reduced (by decreasing the porosity of the cast material or employing wrought material in fatigue-prone locations) before the accuracy of life predictions can be improved.

Biomechanics of Two External Fixator Devices Used in Rat Femoral Fractures.

PubMed

Osagie-Clouard, Liza; Kaufmann, Joshua; Blunn, Gordon; Coathup, Melanie; Pendegrass, Catherine; Meeson, Richard; Briggs, Timothy; Moazen, Mehran

2018-05-04

The use of external fixators allows for the direct investigation of newly formed interfragmentary bone, and the radiographic evaluation of the fracture. We validated the results of a finite element model with the in vitro stiffness' of two widely used external fixator devices used for in vivo analysis of fracture healing in rat femoral fractures with differing construction (Ti alloy ExFix1 and PEEK ExFix2). Rat femoral fracture fixation was modelled using two external fixators. For both constructs an osteotomy of 2.75 mm was used, and offset maintained at 5 mm. Tufnol, served as standardized substitutes for rat femora. Constructs were loaded under axial compression and torsion. Overall axial and torsional stiffness were compared between the in vitro models and FE results. FE models were also used to compare the fracture movement and overall pattern of von Mises stress across the external fixators. In vitro axial stiffness of ExFix1 was 29.26 N/mm ± 3.83 compared to ExFix2 6.31 N/mm ± 0.67 (p* < 0.05). Torsional stiffness of ExFix1 was 47.5 Nmm/° ± 2.71 compared to ExFix2 at 19.1 Nmm/° ± 1.18 (p* < 0.05). FE results predicted similar comparative ratios between the ExFix1 and 2 as the in vitro studies. FE results predicted considerably larger interfragmentary motion in the ExFix2 comparing to ExFix1. We demonstrated significant differences in the stiffness' of the two external fixators as one would expect from such variable designs; yet, importantly we validated the utility of an FE model for the analysis and prediction of changes in fracture mechanics dependent on fixator choice. This article is protected by copyright. All rights reserved. This article is protected by copyright. All rights reserved.

Role of Fe(III)-carboxylates in AMZ photodegradation: A response surface study based on a Doehlert experimental design.

PubMed

Graça, Cátia A L; Correia de Velosa, Adriana; Teixeira, Antonio Carlos S C

2017-10-01

Photochemical redox reactions of Fe(III) complexes in surface waters are important sources of radical species, therefore contributing to the sunlight-driven elimination of waterborne recalcitrant contaminants. In this study, the effects of three Fe(III)-carboxylates (i.e., oxalate, citrate, and tartrate) on the UVA photoinduced oxidation of the herbicide amicarbazone (AMZ) were investigated. A Doehlert experimental design was applied to find the Fe(III):ligand ratios and pH that achieved the fastest AMZ degradation rate. The results indicated optimal ratios of 1:10 (Fe(III):oxalate), 1:4 (Fe(III):citrate), and 1:1 (Fe(III):tartrate), with the [Fe(III)] 0 set at 0.1 mmol L -1 and the best pH found to be 3.5 for all the complexes. In addition, a statistical model that predicts the observed degradation rate constant (k obs ) as a function of pH and Fe(III):carboxylate ratio was obtained for each complex, enabling AMZ-photodegradation predictions based on these two variables. To the best of our knowledge, this is the first time that such models are proposed. Not only the pH-dependent speciation of Fe(III) in solution but also the time profiles of photogenerated OH, Fe(II), and H 2 O 2 gave appropriate support to the experimental results. Additional experiments using a sampled sewage treatment plant effluent suggest that the addition of aqua and/or Fe(III)-oxalate complexes to the matrix may also be effective for AMZ removal from natural waters in case their natural occurrence is not high enough to promote pollutant degradation. Therefore, the inclusion of Fe(III)-complexes in investigations dealing with the environmental fate of emerging pollutants in natural waterbodies is strongly recommended. Copyright © 2017 Elsevier Ltd. All rights reserved.

Setup of a Parameterized FE Model for the Die Roll Prediction in Fine Blanking using Artificial Neural Networks

NASA Astrophysics Data System (ADS)

Stanke, J.; Trauth, D.; Feuerhack, A.; Klocke, F.

2017-09-01

Die roll is a morphological feature of fine blanked sheared edges. The die roll reduces the functional part of the sheared edge. To compensate for the die roll thicker sheet metal strips and secondary machining must be used. However, in order to avoid this, the influence of various fine blanking process parameters on the die roll has been experimentally and numerically studied, but there is still a lack of knowledge on the effects of some factors and especially factor interactions on the die roll. Recent changes in the field of artificial intelligence motivate the hybrid use of the finite element method and artificial neural networks to account for these non-considered parameters. Therefore, a set of simulations using a validated finite element model of fine blanking is firstly used to train an artificial neural network. Then the artificial neural network is trained with thousands of experimental trials. Thus, the objective of this contribution is to develop an artificial neural network that reliably predicts the die roll. Therefore, in this contribution, the setup of a fully parameterized 2D FE model is presented that will be used for batch training of an artificial neural network. The FE model enables an automatic variation of the edge radii of blank punch and die plate, the counter and blank holder force, the sheet metal thickness and part diameter, V-ring height and position, cutting velocity as well as material parameters covered by the Hensel-Spittel model for 16MnCr5 (1.7131, AISI/SAE 5115). The FE model is validated using experimental trails. The results of this contribution is a FE model suitable to perform 9.623 simulations and to pass the simulated die roll width and height automatically to an artificial neural network.

A finite element model of a six-year-old child for simulating pedestrian accidents.

PubMed

Meng, Yunzhu; Pak, Wansoo; Guleyupoglu, Berkan; Koya, Bharath; Gayzik, F Scott; Untaroiu, Costin D

2017-01-01

Child pedestrian protection deserves more attention in vehicle safety design since they are the most vulnerable road users who face the highest mortality rate. Pediatric Finite Element (FE) models could be used to simulate and understand the pedestrian injury mechanisms during crashes in order to mitigate them. Thus, the objective of the study was to develop a computationally efficient (simplified) six-year-old (6YO-PS) pedestrian FE model and validate it based on the latest published pediatric data. The 6YO-PS FE model was developed by morphing the existing GHBMC adult pedestrian model. Retrospective scan data were used to locally adjust the geometry as needed for accuracy. Component test simulations focused only the lower extremities and pelvis, which are the first body regions impacted during pedestrian accidents. Three-point bending test simulations were performed on the femur and tibia with adult material properties and then updated using child material properties. Pelvis impact and knee bending tests were also simulated. Finally, a series of pediatric Car-to-Pedestrian Collision (CPC) were simulated with pre-impact velocities ranging from 20km/h up to 60km/h. The bone models assigned pediatric material properties showed lower stiffness and a good match in terms of fracture force to the test data (less than 6% error). The pelvis impact force predicted by the child model showed a similar trend with test data. The whole pedestrian model was stable during CPC simulations and predicted common pedestrian injuries. Overall, the 6YO-PS FE model developed in this study showed good biofidelity at component level (lower extremity and pelvis) and stability in CPC simulations. While more validations would improve it, the current model could be used to investigate the lower limb injury mechanisms and in the prediction of the impact parameters as specified in regulatory testing protocols. Copyright © 2016 Elsevier Ltd. All rights reserved.

Influence of mesh density, cortical thickness and material properties on human rib fracture prediction.

PubMed

Li, Zuoping; Kindig, Matthew W; Subit, Damien; Kent, Richard W

2010-11-01

The purpose of this paper was to investigate the sensitivity of the structural responses and bone fractures of the ribs to mesh density, cortical thickness, and material properties so as to provide guidelines for the development of finite element (FE) thorax models used in impact biomechanics. Subject-specific FE models of the second, fourth, sixth and tenth ribs were developed to reproduce dynamic failure experiments. Sensitivity studies were then conducted to quantify the effects of variations in mesh density, cortical thickness, and material parameters on the model-predicted reaction force-displacement relationship, cortical strains, and bone fracture locations for all four ribs. Overall, it was demonstrated that rib FE models consisting of 2000-3000 trabecular hexahedral elements (weighted element length 2-3mm) and associated quadrilateral cortical shell elements with variable thickness more closely predicted the rib structural responses and bone fracture force-failure displacement relationships observed in the experiments (except the fracture locations), compared to models with constant cortical thickness. Further increases in mesh density increased computational cost but did not markedly improve model predictions. A ±30% change in the major material parameters of cortical bone lead to a -16.7 to 33.3% change in fracture displacement and -22.5 to +19.1% change in the fracture force. The results in this study suggest that human rib structural responses can be modeled in an accurate and computationally efficient way using (a) a coarse mesh of 2000-3000 solid elements, (b) cortical shells elements with variable thickness distribution and (c) a rate-dependent elastic-plastic material model. Copyright © 2010 IPEM. Published by Elsevier Ltd. All rights reserved.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Fan; Parker, Jack C.; Brooks, Scott C

This study investigated sorption of uranium and technetium onto aluminum and iron hydroxides during titration of a contaminated groundwater using both Na hydroxide and carbonate as titrants. The contaminated groundwater has a low pH of 3.8 and high concentrations of NO3-, SO42-, Al, Ca, Mg, Mn, trace metals such as Ni and Co, and radionuclides such as U and Tc. During titration, most Al and Fe were precipitated out at pH above ~4.5. U as well as Tc was found to be removed from aqueous phase at pH below ~5.5, but to some extent released at higher pH values. Anmore » earlier geochemical equilibrium reaction path model that considered aqueous complexation and precipitation/dissolution reactions predicted mineral precipitation and adequately described concentration variations of Al, Fe and some other metal cations, but failed to predict sulfate, U and Tc concentrations during titration. Previous studies have shown that Fe- and Al-oxyhydroxides strongly sorb dissolved sulfate, U and Tc species. Therefore, an anion exchange model was developed for the sorption of sulfate, U and Tc onto Al and Fe hydroxides. With the additional consideration of the anion exchange reactions, concentration profiles of sulfate, U and Tc were more accurately predicted. Results of this study indicate that consideration of complex reactions such as sorption/desorption on mixed mineral phases, in addition to hydrolysis and precipitation, could improve the prediction of various contaminants during pre- and post-groundwater treatment practices.« less

METAL-POOR STARS OBSERVED WITH THE MAGELLAN TELESCOPE. I. CONSTRAINTS ON PROGENITOR MASS AND METALLICITY OF AGB STARS UNDERGOING s-PROCESS NUCLEOSYNTHESIS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Placco, Vinicius M.; Rossi, Silvia; Frebel, Anna

2013-06-20

We present a comprehensive abundance analysis of two newly discovered carbon-enhanced metal-poor (CEMP) stars. HE 2138-3336 is a s-process-rich star with [Fe/H] = -2.79, and has the highest [Pb/Fe] abundance ratio measured thus far, if non-local thermodynamic equilibrium corrections are included ([Pb/Fe] = +3.84). HE 2258-6358, with [Fe/H] = -2.67, exhibits enrichments in both s- and r-process elements. These stars were selected from a sample of candidate metal-poor stars from the Hamburg/ESO objective-prism survey, and followed up with medium-resolution (R {approx} 2000) spectroscopy with GEMINI/GMOS. We report here on derived abundances (or limits) for a total of 34 elements inmore » each star, based on high-resolution (R {approx} 30, 000) spectroscopy obtained with Magellan-Clay/MIKE. Our results are compared to predictions from new theoretical asymptotic giant branch (AGB) nucleosynthesis models of 1.3 M{sub Sun} with [Fe/H] = -2.5 and -2.8, as well as to a set of AGB models of 1.0 to 6.0 M{sub Sun} at [Fe/H] = -2.3. The agreement with the model predictions suggests that the neutron-capture material in HE 2138-3336 originated from mass transfer from a binary companion star that previously went through the AGB phase, whereas for HE 2258-6358, an additional process has to be taken into account to explain its abundance pattern. We find that a narrow range of progenitor masses (1.0 {<=} M(M{sub Sun }) {<=} 1.3) and metallicities (-2.8 {<=} [Fe/H] {<=}-2.5) yield the best agreement with our observed elemental abundance patterns.« less

A Photometric Machine-Learning Method to Infer Stellar Metallicity

NASA Technical Reports Server (NTRS)

Miller, Adam A.

2015-01-01

Following its formation, a star's metal content is one of the few factors that can significantly alter its evolution. Measurements of stellar metallicity ([Fe/H]) typically require a spectrum, but spectroscopic surveys are limited to a few x 10(exp 6) targets; photometric surveys, on the other hand, have detected > 10(exp 9) stars. I present a new machine-learning method to predict [Fe/H] from photometric colors measured by the Sloan Digital Sky Survey (SDSS). The training set consists of approx. 120,000 stars with SDSS photometry and reliable [Fe/H] measurements from the SEGUE Stellar Parameters Pipeline (SSPP). For bright stars (g' < or = 18 mag), with 4500 K < or = Teff < or = 7000 K, corresponding to those with the most reliable SSPP estimates, I find that the model predicts [Fe/H] values with a root-mean-squared-error (RMSE) of approx.0.27 dex. The RMSE from this machine-learning method is similar to the scatter in [Fe/H] measurements from low-resolution spectra..

Emission line models for the lowest mass core-collapse supernovae - I. Case study of a 9 M⊙ one-dimensional neutrino-driven explosion

NASA Astrophysics Data System (ADS)

Jerkstrand, A.; Ertl, T.; Janka, H.-T.; Müller, E.; Sukhbold, T.; Woosley, S. E.

2018-03-01

A large fraction of core-collapse supernovae (CCSNe), 30-50 per cent, are expected to originate from the low-mass end of progenitors with MZAMS = 8-12 M⊙. However, degeneracy effects make stellar evolution modelling of such stars challenging, and few predictions for their supernova light curves and spectra have been presented. Here, we calculate synthetic nebular spectra of a 9 M⊙ Fe CCSN model exploded with the neutrino mechanism. The model predicts emission lines with FWHM ˜ 1000 km s-1, including signatures from each deep layer in the metal core. We compare this model to the observations of the three subluminous IIP SNe with published nebular spectra; SN 1997D, SN 2005cs and SN 2008bk. The predictions of both line profiles and luminosities are in good agreement with SN 1997D and SN 2008bk. The close fit of a model with no tuning parameters provides strong evidence for an association of these objects with low-mass Fe CCSNe. For SN 2005cs, the interpretation is less clear, as the observational coverage ended before key diagnostic lines from the core had emerged. We perform a parametrized study of the amount of explosively made stable nickel, and find that none of these three SNe show the high 58Ni/56Ni ratio predicted by current models of electron capture SNe (ECSNe) and ECSN-like explosions. Combined with clear detection of lines from O and He shell material, these SNe rather originate from Fe core progenitors. We argue that the outcome of self-consistent explosion simulations of low-mass stars, which gives fits to many key observables, strongly suggests that the class of subluminous Type IIP SNe is the observational counterpart of the lowest mass CCSNe.

Evaluation of Computational Fluid Dynamics and Coupled Fluid-Solid Modeling for a Direct Transfer Preswirl System.

PubMed

Javiya, Umesh; Chew, John; Hills, Nick; Dullenkopf, Klaus; Scanlon, Timothy

2013-05-01

The prediction of the preswirl cooling air delivery and disk metal temperature are important for the cooling system performance and the rotor disk thermal stresses and life assessment. In this paper, standalone 3D steady and unsteady computation fluid dynamics (CFD), and coupled FE-CFD calculations are presented for prediction of these temperatures. CFD results are compared with previous measurements from a direct transfer preswirl test rig. The predicted cooling air temperatures agree well with the measurement, but the nozzle discharge coefficients are under predicted. Results from the coupled FE-CFD analyses are compared directly with thermocouple temperature measurements and with heat transfer coefficients on the rotor disk previously obtained from a rotor disk heat conduction solution. Considering the modeling limitations, the coupled approach predicted the solid metal temperatures well. Heat transfer coefficients on the rotor disk from CFD show some effect of the temperature variations on the heat transfer coefficients. Reasonable agreement is obtained with values deduced from the previous heat conduction solution.

Kinetic hindrance of Fe(II) oxidation at alkaline pH and in the presence of nitrate and oxygen in a facultative wastewater stabilization pond.

PubMed

Rockne, Karl J

2007-02-15

To better understand the dynamics of Fe2 + oxidation in facultative wastewater stabilization ponds, water samples from a three-pond system were taken throughout the period of transition from anoxic conditions with high aqueous Fe2 + levels in the early spring to fully aerobic conditions in late spring. Fe2 + levels showed a highly significant correlation with pH but were not correlated with dissolved oxygen (DO). Water column Fe2 + levels were modeled using the kinetic rate law for Fe2 + oxidation of Sung and Morgan.[5] The fitted kinetic coefficients were 5 +/- 3 x 10(6) M(- 2) atm(-1) min(-1); more than six orders of magnitude lower than typically reported. Comparison of four potential Fe redox couples demonstrated that the rhoepsilon was at least 3-4 orders of magnitude higher than would be expected based on internal equilibrium. Surprisingly, measured nitrate and DO (when present) were typically consistent with both nitrate (from denitrification) and DO levels (from aerobic respiration) predicted from equilibrium. Although the hydrous Fe oxide/FeCO3 couple was closest to equilibrium and most consistent with the observed pH dependence (in contrast to predicted lepidocrocite), Fe2 + oxidation is kinetically hindered, resulting in up to 10(7)-fold higher levels than expected based on both kinetic and equilibrium analyses.

Spectroscopic and magnetic properties of Fe2+ (3d6; S = 2) ions in Fe(NH4)2(SO4)2·6H2O - Modeling zero-field splitting and Zeeman electronic parameters by microscopic spin Hamiltonian approach

NASA Astrophysics Data System (ADS)

Zając, Magdalena; Rudowicz, Czesław; Ohta, Hitoshi; Sakurai, Takahiro

2018-03-01

Utilizing the package MSH/VBA, based on the microscopic spin Hamiltonian (MSH) approach, spectroscopic and magnetic properties of Fe2+ (3d6; S = 2) ions at (nearly) orthorhombic sites in Fe(NH4)2(SO4)2·6H2O (FASH) are modeled. The zero-field splitting (ZFS) parameters and the Zeeman electronic (Ze) factors are predicted for wide ranges of values of the microscopic parameters, i.e. the spin-orbit (λ), spin-spin (ρ) coupling constants, and the crystal-field (ligand-field) energy levels (Δi) within the 5D multiplet. This enables to consider the dependence of the ZFS parameters bkq (in the Stevens notation), or the conventional ones (e.g., D and E), and the Zeeman factors gi on λ, ρ, and Δi. By matching the theoretical SH parameters and the experimental ones measured by electron magnetic resonance (EMR), the values of λ, ρ, and Δi best describing Fe2+ ions in FASH are determined. The novel aspect is prediction of the fourth-rank ZFS parameters and the ρ(spin-spin)-related contributions, not considered in previous studies. The higher-order contributions to the second- and fourth-rank ZFSPs are found significant. The MSH predictions provide guidance for high-magnetic field and high-frequency EMR (HMF-EMR) measurements and enable assessment of suitability of FASH for application as high-pressure probes for HMF-EMR studies. The method employed here and the present results may be also useful for other structurally related Fe2+ (S = 2) systems.

A strong pinning model for the coercivity of die-upset Pr-Fe-B magnets

NASA Astrophysics Data System (ADS)

Pinkerton, F. E.; fürst, C. D.

1991-04-01

We have measured the temperature dependence of the intrinsic coercivity Hci(T) between 5 and 565 K in a die-upset Pr-Fe-B magnet. Over a very wide temperature range up to 477 K, Hci(T) is in excellent agreement with a model for strong domain-wall pinning by a random array of pinning sites proposed by Gaunt [P. Gaunt, Philos. Mag. B 48, 261 (1983)]. The model includes both the temperature dependence of the intrinsic magnetic properties of the Pr2Fe14B phase and the effects of thermal activation of domain walls over the pinning barrier. The pinning sites are modeled as nonmagnetic planar inhomogeneities at the boundaries between platelet-shaped Pr2Fe14B grains. We develop an expression for the maximum pinning force per site, f, and derive the model prediction that (Hci/γHA)1/2 varies linearly with (T/γ)2/3, where HA and γ are the magnetocrystalline anisotropy field and the domain-wall energy per unit area of the Pr2Fe14B phase, respectively. Significant deviations from the model are observed only at high temperature, suggesting that the strong pinning model is no longer valid very close to the Curie temperature (565 K). The present result agrees with the model fit obtained for a die-upset Nd-Fe-B magnet.

Modeling copper precipitation hardening and embrittlement in a dilute Fe-0.3at.%Cu alloy under neutron irradiation

NASA Astrophysics Data System (ADS)

Bai, Xian-Ming; Ke, Huibin; Zhang, Yongfeng; Spencer, Benjamin W.

2017-11-01

Neutron irradiation in light water reactors can induce precipitation of nanometer sized Cu clusters in reactor pressure vessel steels. The Cu precipitates impede dislocation gliding, leading to an increase in yield strength (hardening) and an upward shift of ductile-to-brittle transition temperature (embrittlement). In this work, cluster dynamics modeling is used to model the entire Cu precipitation process (nucleation, growth, and coarsening) in a Fe-0.3at.%Cu alloy under neutron irradiation at 300°C based on the homogenous nucleation mechanism. The evolution of the Cu cluster number density and mean radius predicted by the modeling agrees well with experimental data reported in literature for the same alloy under the same irradiation conditions. The predicted precipitation kinetics is used as input for a dispersed barrier hardening model to correlate the microstructural evolution with the radiation hardening and embrittlement in this alloy. The predicted radiation hardening agrees well with the mechanical test results in the literature. Limitations of the model and areas for future improvement are also discussed in this work.

Development and validation of a computational model of the knee joint for the evaluation of surgical treatments for osteoarthritis.

PubMed

Mootanah, R; Imhauser, C W; Reisse, F; Carpanen, D; Walker, R W; Koff, M F; Lenhoff, M W; Rozbruch, S R; Fragomen, A T; Dewan, Z; Kirane, Y M; Cheah, K; Dowell, J K; Hillstrom, H J

2014-01-01

A three-dimensional (3D) knee joint computational model was developed and validated to predict knee joint contact forces and pressures for different degrees of malalignment. A 3D computational knee model was created from high-resolution radiological images to emulate passive sagittal rotation (full-extension to 65°-flexion) and weight acceptance. A cadaveric knee mounted on a six-degree-of-freedom robot was subjected to matching boundary and loading conditions. A ligament-tuning process minimised kinematic differences between the robotically loaded cadaver specimen and the finite element (FE) model. The model was validated by measured intra-articular force and pressure measurements. Percent full scale error between FE-predicted and in vitro-measured values in the medial and lateral compartments were 6.67% and 5.94%, respectively, for normalised peak pressure values, and 7.56% and 4.48%, respectively, for normalised force values. The knee model can accurately predict normalised intra-articular pressure and forces for different loading conditions and could be further developed for subject-specific surgical planning.

Finite Element Analysis of Stresses Developed in the Blood Sac of a Left Ventricular Assist Device

PubMed Central

Haut Donahue, T. L.; Dehlin, W.; Gillespie, J.; Weiss, W.J.; Rosenberg, G.

2009-01-01

The goal of this research is to develop a 3D finite element (FE) model of a left ventricular assist device (LVAD) to predict stresses in the blood sac. The hyperelastic stress-strain curves for the segmented poly(ether polyurethane urea) blood sac were determined in both tension and compression using a servo-hydraulic testing system at various strain rates. Over the range of strain rates studied, the sac was not strain rate sensitive, however the material response was different for tension versus compression. The experimental tension and compression properties were used in a FE model that consisted of the pusher plate, blood sac and pump case. A quasi-static analysis was used to allow for nonlinearities due to contact and material deformation. The 3D FE model showed that blood sac stresses are not adversely affected by the location of the inlet and outlet ports of the device and that over the systolic ejection phase of the simulation the prediction of blood sac stresses from the full 3D model and an axisymmetric model are the same. Minimizing stresses in the blood sac will increase the longevity of the blood sac in vivo. PMID:19131267

Mechanical testing and modelling of carbon-carbon composites for aircraft disc brakes

NASA Astrophysics Data System (ADS)

Bradley, Luke R.

The objective of this study is to improve the understanding of the stress distributions and failure mechanisms experienced by carbon-carbon composite aircraft brake discs using finite element (FE) analyses. The project has been carried out in association with Dunlop Aerospace as an EPSRC CASE studentship. It therefore focuses on the carbon-carbon composite brake disc material produced by Dunlop Aerospace, although it is envisaged that the approach will have broader applications for modelling and mechanical testing of carbon-carbon composites in general. The disc brake material is a laminated carbon-carbon composite comprised of poly(acrylonitrile) (PAN) derived carbon fibres in a chemical vapour infiltration (CVI) deposited matrix, in which the reinforcement is present in both continuous fibre and chopped fibre forms. To pave the way for the finite element analysis, a comprehensive study of the mechanical properties of the carbon-carbon composite material was carried out. This focused largely, but not entirely, on model composite materials formulated using structural elements of the disc brake material. The strengths and moduli of these materials were measured in tension, compression and shear in several orientations. It was found that the stress-strain behaviour of the materials were linear in directions where there was some continuous fibre reinforcement, but non-linear when this was not the case. In all orientations, some degree of non-linearity was observed in the shear stress-strain response of the materials. However, this non-linearity was generally not large enough to pose a problem for the estimation of elastic moduli. Evidence was found for negative Poisson's ratio behaviour in some orientations of the material in tension. Additionally, the through-thickness properties of the composite, including interlaminar shear strength, were shown to be positively related to bulk density. The in-plane properties were mostly unrelated to bulk density over the range of densities of the tested specimens.Two types of FE model were developed using a commercially available program. The first type was designed to analyse the model composite materials for comparison with mechanical test data for the purpose of validation of the FE model. Elastic moduli predicted by this type of FE model showed good agreement with the experimentally measured elastic moduli of the model composite materials. This result suggested that the use of layered FE models, which rely upon an isostrain assumption between the layers, can be useful in predicting the elastic properties of different lay-ups of the disc brake material.The second type of FE model analysed disc brake segments, using the experimentally measured bulk mechanical properties of the disc brake material. This FE model approximated the material as a continuum with in-plane isotropy but with different properties in the through-thickness direction. In order to validate this modelling approach, the results of the FE analysis were compared with mechanical tests on disc brake segments, which were loaded by their drive tenons in a manner intended to simulate in-service loading. The FE model showed good agreement with in-plane strains measured on the disc tenon face close to the swept area of the disc, but predicted significantly higher strains than those experimentally measured on the tenon fillet curve. This discrepancy was attributed to the existence of a steep strain gradient on the fillet curve.

Robust human body model injury prediction in simulated side impact crashes.

PubMed

Golman, Adam J; Danelson, Kerry A; Stitzel, Joel D

2016-01-01

This study developed a parametric methodology to robustly predict occupant injuries sustained in real-world crashes using a finite element (FE) human body model (HBM). One hundred and twenty near-side impact motor vehicle crashes were simulated over a range of parameters using a Toyota RAV4 (bullet vehicle), Ford Taurus (struck vehicle) FE models and a validated human body model (HBM) Total HUman Model for Safety (THUMS). Three bullet vehicle crash parameters (speed, location and angle) and two occupant parameters (seat position and age) were varied using a Latin hypercube design of Experiments. Four injury metrics (head injury criterion, half deflection, thoracic trauma index and pelvic force) were used to calculate injury risk. Rib fracture prediction and lung strain metrics were also analysed. As hypothesized, bullet speed had the greatest effect on each injury measure. Injury risk was reduced when bullet location was further from the B-pillar or when the bullet angle was more oblique. Age had strong correlation to rib fractures frequency and lung strain severity. The injuries from a real-world crash were predicted using two different methods by (1) subsampling the injury predictors from the 12 best crush profile matching simulations and (2) using regression models. Both injury prediction methods successfully predicted the case occupant's low risk for pelvic injury, high risk for thoracic injury, rib fractures and high lung strains with tight confidence intervals. This parametric methodology was successfully used to explore crash parameter interactions and to robustly predict real-world injuries.

Finite element simulation of interactions between pelvic organs: predictive model of the prostate motion in the context of radiotherapy.

PubMed

Boubaker, Mohamed Bader; Haboussi, Mohamed; Ganghoffer, Jean-François; Aletti, Pierre

2009-08-25

The setting up of predictive models of the pelvic organ motion and deformation may prove an efficient tool in the framework of prostate cancer radiotherapy, in order to deliver doses more accurately and efficiently to the clinical target volume (CTV). A finite element (FE) model of the prostate, rectum and bladder motion has been developed, investigating more specifically the influence of the rectum and bladder repletions on the gland motion. The required organ geometries are obtained after processing the computed tomography (CT) images, using specific softwares. Due to their structural characteristics, a 3D shell discretization is adopted for the rectum and the bladder, whereas a volume discretization is adopted for the prostate. As for the mechanical behavior modelling, first order Ogden hyperelastic constitutive laws for both the rectum and bladder are identified. The prostate is comparatively considered as more rigid and is accordingly modelled as an elastic tissue undergoing small strains. A FE model is then created, accounting for boundary and contact conditions, internal and applied loadings being selected as close as possible to available anatomic data. The order of magnitude of the prostate motion predicted by the FE simulations is similar to the measurements done on a deceased person, accounting for the delineation errors, with a relative error around 8%. Differences are essentially due to uncertainties in the constitutive parameters, pointing towards the need for the setting up of direct measurement of the organs mechanical behavior.

Mechanical, electronic and thermodynamic properties of full Heusler compounds Fe2VX(X = Al, Ga)

NASA Astrophysics Data System (ADS)

Khalfa, M.; Khachai, H.; Chiker, F.; Baki, N.; Bougherara, K.; Yakoubi, A.; Murtaza, G.; Harmel, M.; Abu-Jafar, M. S.; Omran, S. Bin; Khenata, R.

2015-11-01

The electronic structure, mechanical and thermodynamic properties of Fe2VX, (with X = Al and Ga), have been studied self consistently by employing state-of-the-art full-potential linearized approach of augmented plane wave plus local orbitals (FP-LAPW + lo) method. The exchange-correlation potential is treated with the local density and generalized gradient approximations (LDA and GGA). Our predicted ground state properties such as lattice constants, bulk modulus and elastic constants appear more accurate when we employed the GGA rather than the LDA, and these results are in very good agreement with the available experimental and theoretical data. Further, thermodynamic properties of Fe2VAl and Fe2VGa are predicted with pressure and temperature in the ranges of 0-40 GPa and 0-1500 K using the quasi-harmonic Debye model. We have obtained successfully the variations of the heat capacities, primitive cell volume and volume expansion coefficient.

Prediction of novel stable Fe-V-Si ternary phase

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nguyen, Manh Cuong; Chen, Chong; Zhao, Xin

Genetic algorithm searches based on a cluster expansion model are performed to search for stable phases of Fe-V-Si ternary. Here, we identify a new thermodynamically, dynamically and mechanically stable ternary phase of Fe 5V 2Si with 2 formula units in a tetragonal unit cell. The formation energy of this new ternary phase is -36.9 meV/atom below the current ternary convex hull. The magnetic moment of Fe in the new structure varies from -0.30-2.52 μ B depending strongly on the number of Fe nearest neighbors. The total magnetic moment is 10.44 μ B/unit cell for new Fe 5V 2Si structure andmore » the system is ordinarily metallic.« less

Prediction of novel stable Fe-V-Si ternary phase

DOE PAGES

Nguyen, Manh Cuong; Chen, Chong; Zhao, Xin; ...

2018-10-28

Genetic algorithm searches based on a cluster expansion model are performed to search for stable phases of Fe-V-Si ternary. Here, we identify a new thermodynamically, dynamically and mechanically stable ternary phase of Fe 5V 2Si with 2 formula units in a tetragonal unit cell. The formation energy of this new ternary phase is -36.9 meV/atom below the current ternary convex hull. The magnetic moment of Fe in the new structure varies from -0.30-2.52 μ B depending strongly on the number of Fe nearest neighbors. The total magnetic moment is 10.44 μ B/unit cell for new Fe 5V 2Si structure andmore » the system is ordinarily metallic.« less

The Combined Application of the Caco-2 Cell Bioassay Coupled with In Vivo (Gallus gallus) Feeding Trial Represents an Effective Approach to Predicting Fe Bioavailability in Humans

PubMed Central

Tako, Elad; Bar, Haim; Glahn, Raymond P.

2016-01-01

Research methods that predict Fe bioavailability for humans can be extremely useful in evaluating food fortification strategies, developing Fe-biofortified enhanced staple food crops and assessing the Fe bioavailability of meal plans that include such crops. In this review, research from four recent poultry (Gallus gallus) feeding trials coupled with in vitro analyses of Fe-biofortified crops will be compared to the parallel human efficacy studies which used the same varieties and harvests of the Fe-biofortified crops. Similar to the human studies, these trials were aimed to assess the potential effects of regular consumption of these enhanced staple crops on maintenance or improvement of iron status. The results demonstrate a strong agreement between the in vitro/in vivo screening approach and the parallel human studies. These observations therefore indicate that the in vitro/Caco-2 cell and Gallus gallus models can be integral tools to develop varieties of staple food crops and predict their effect on iron status in humans. The cost-effectiveness of this approach also means that it can be used to monitor the nutritional stability of the Fe-biofortified crop once a variety has released and integrated into the food system. These screening tools therefore represent a significant advancement to the field for crop development and can be applied to ensure the sustainability of the biofortification approach. PMID:27869705

Prediction-error variance in Bayesian model updating: a comparative study

NASA Astrophysics Data System (ADS)

Asadollahi, Parisa; Li, Jian; Huang, Yong

2017-04-01

In Bayesian model updating, the likelihood function is commonly formulated by stochastic embedding in which the maximum information entropy probability model of prediction error variances plays an important role and it is Gaussian distribution subject to the first two moments as constraints. The selection of prediction error variances can be formulated as a model class selection problem, which automatically involves a trade-off between the average data-fit of the model class and the information it extracts from the data. Therefore, it is critical for the robustness in the updating of the structural model especially in the presence of modeling errors. To date, three ways of considering prediction error variances have been seem in the literature: 1) setting constant values empirically, 2) estimating them based on the goodness-of-fit of the measured data, and 3) updating them as uncertain parameters by applying Bayes' Theorem at the model class level. In this paper, the effect of different strategies to deal with the prediction error variances on the model updating performance is investigated explicitly. A six-story shear building model with six uncertain stiffness parameters is employed as an illustrative example. Transitional Markov Chain Monte Carlo is used to draw samples of the posterior probability density function of the structure model parameters as well as the uncertain prediction variances. The different levels of modeling uncertainty and complexity are modeled through three FE models, including a true model, a model with more complexity, and a model with modeling error. Bayesian updating is performed for the three FE models considering the three aforementioned treatments of the prediction error variances. The effect of number of measurements on the model updating performance is also examined in the study. The results are compared based on model class assessment and indicate that updating the prediction error variances as uncertain parameters at the model class level produces more robust results especially when the number of measurement is small.

Materials corrosion and protection from first principles

NASA Astrophysics Data System (ADS)

Johnson, Donald F.

Materials erode under environmental stresses such as high temperature, high pressure, and mechanical shock/stress, but erosion is often exacerbated by chemical corrosion. In this dissertation, periodic density functional theory (DFT) is employed to simulate interfacial adhesion, absorption kinetics, bulk diffusion, and other material phenomena (e.g., hydrogen-enhanced decohesion and shock-induced phase changes) with the intention of understanding corrosion and subsequent failure processes and guiding the design of new protective coatings. This work examines corrosion and/or protection of materials ( i.e., Fe, Ni, W) with important applications: structural steel, gun tubes, high-pressure oil recovery vessels, jet engine turbine blades, and fusion reactor walls. We use DFT to model the pressure-induced, bcc-to-hcp phase transformation in Fe, in which a new low energy pathway is predicted exhibiting nonadiabatic behavior coupling magnetic and structural changes. Protection of steel is addressed in two aspects: interfacial adhesion of protective coatings and assessment of corrosion resistance provided by a surface alloy. First, the current chrome-coated steel system is examined where extremely strong adhesion is predicted at the Cr/Fe interface originating in strong spin correlations. A ceramic coating, SiC, is considered as a possible replacement for Cr. Strong adhesion is predicted, especially for C-Fe interfacial bonds. To assess corrosion resistance, we model ingress of two common corrosive elements, H and C, into two Fe alloys, FeAl and Fe3Si. Adsorption and absorption thermodynamics and kinetics, as well as bulk dissolution and diffusion are calculated in order to determine whether these two alloys can inhibit uptake of H and C. Relative to pure Fe, dissolved H and C are less stable in the alloys, as the dissolution enthalpy is predicted to be more endothermic. Overall, the energy barriers and rate constants for adsorbed H/C diffusing into Fe3Si subsurface layers suggests that alloying Fe with Si can be an effective means to limit uptake of these elements into steel. Spallation of protective layers on jet engine turbine blades is a problem that arises during thermal cycling. An alternative thermal barrier coating system involving MoSi2 is considered and calculations predict strong adhesion at the MoSi2/Ni interface. The interfacial bonding structure reveals a mixture of metallic and covalent cross-interface bonds. The adhesion energy is similar across all three MoSi2 facets studied. Upon exposure to oxygen, this MoSi2 alloy will form a strongly adhered oxide scale, which in turn may strongly adhere the heat shield material (yttria-stabilized zirconia), thereby potentially extending the lifetime of the barrier coating. Lastly, the interaction of hydrogen isotopes (fusion fuel) with tungsten (a proposed fusion reactor wall material) is examined. Exothermic dissociative adsorption is predicted, along with endothermic absorption and dissolution. Surface-to-subsurface diffusion energy barriers for H incorporation into bulk W are large and the corresponding outward diffusion barriers are very small. In bulk W, deep energetic traps (trapping multiple H atoms) are predicted at vacancy defects. Thus, under high neutron fluxes that will produce vacancies in W, H are predicted to collect at these vacancies. In turn, locally high concentrations of H at such vacancies will enhance decohesion of bulk W, consistent with observed blistering under deuterium implantation. Limiting vacancy formation may be key to the survival of W as a fusion reactor wall material.

The output voltage model and experiment of magnetostrictive displacement sensor based on Weidemann effect

NASA Astrophysics Data System (ADS)

Wang, Bowen; Li, Yuanyuan; Xie, Xinliang; Huang, Wenmei; Weng, Ling; Zhang, Changgeng

2018-05-01

Based on the Wiedemann effect and inverse magnetostritive effect, the output voltage model of a magnetostrictive displacement sensor has been established. The output voltage of the magnetostrictive displacement sensor is calculated in different magnetic fields. It is found that the calculating result is in an agreement with the experimental one. The theoretical and experimental results show that the output voltage of the displacement sensor is linearly related to the magnetostrictive differences, (λl-λt), of waveguide wires. The measured output voltages for Fe-Ga and Fe-Ni wire sensors are 51.5mV and 36.5mV, respectively, and the output voltage of Fe-Ga wire sensor is obviously higher than that of Fe-Ni wire sensor under the same magnetic field. The model can be used to predict the output voltage of the sensor and to provide guidance for the optimization design of the sensor.

Effects of the Variation in Brain Tissue Mechanical Properties on the Intracranial Response of a 6-Year-Old Child.

PubMed

Cui, Shihai; Li, Haiyan; Li, Xiangnan; Ruan, Jesse

2015-01-01

Brain tissue mechanical properties are of importance to investigate child head injury using finite element (FE) method. However, these properties used in child head FE model normally vary in a large range in published literatures because of the insufficient child cadaver experiments. In this work, a head FE model with detailed anatomical structures is developed from the computed tomography (CT) data of a 6-year-old healthy child head. The effects of brain tissue mechanical properties on traumatic brain response are also analyzed by reconstruction of a head impact on engine hood according to Euro-NCAP testing regulation using FE method. The result showed that the variations of brain tissue mechanical parameters in linear viscoelastic constitutive model had different influences on the intracranial response. Furthermore, the opposite trend was obtained in the predicted shear stress and shear strain of brain tissues caused by the variations of mentioned parameters.

Observational restrictions on sodium and aluminium abundance variations in evolution of the galaxy

NASA Astrophysics Data System (ADS)

Menzhevitski, V. S.; Shimanskaya, N. N.; Shimansky, V. V.; Sakhibullin, N. A.

2013-07-01

In this paper we construct and analyze the uniform non-LTE distributions of the aluminium ([Al/Fe]-[Fe/H]) and sodium ([Na/Fe]-[Fe/H]) abundances in the sample of 160 stars of the disk and halo of our Galaxy with metallicities within -4.07 ≤ [Fe/H] ≤ 0.28. The values of metallicity [Fe/H] and microturbulence velocity ξ turb indices are determined from the equivalent widths of the Fe II and Fe I lines. We estimated the sodium and aluminium abundances using a 21-level model of the Na I atom and a 39-level model of the Al I atom. The resulting LTE distributions of [Na/Fe]-[Fe/H] and [Al/Fe]-[Fe/H] do not correspond to the theoretical predictions of their evolution, suggesting that a non-LTE approach has to be applied to determine the abundances of these elements. The account of non-LTE corrections reduces by 0.05-0.15 dex the abundances of sodium, determined from the subordinate lines in the stars of the disk with [Fe/H] ≥ -2.0, and by 0.05-0.70 dex (with a strong dependence on metallicity) the abundances of [Na/Fe], determined by the resonance lines in the stars of the halo with [Fe/H] ≤ -2.0. The non-LTE corrections of the aluminium abundances are strictly positive and increase from 0.0-0.1 dex for the stars of the thin disk (-0.7 ≤ [Fe/H] ≤ 0.28) to 0.03-0.3 dex for the stars of the thick disk (-1.5 ≤ [Fe/H] ≤ -0.7) and 0.06-1.2 dex for the stars of the halo ([Fe/H] ≤ -2.0). The resulting non-LTE abundances of [Na/Fe] reveal a scatter of individual values up to Δ[Na/Fe] = 0.4 dex for the stars of close metallicities. The observed non-LTE distribution of [Na/Fe]-[Fe/H] within 0.15 dex coincides with the theoretical distributions of Samland and Kobayashi et al. The non-LTE aluminium abundances are characterized by a weak scatter of values (up to Δ[Al/Fe] = 0.2 dex) for the stars of all metallicities. The constructed non-LTE distribution of [Al/Fe]-[Fe/H] is in a satisfactory agreement to 0.2 dex with the theoretical data of Kobayashi et al., but strongly differs (up to 0.4 dex) from the predictions of Samland.

Mathematical Analysis of the Solidification Behavior of Plain Steel Based on Solute- and Heat-Transfer Equations in the Liquid-Solid Zone

NASA Astrophysics Data System (ADS)

Fujimura, Toshio; Takeshita, Kunimasa; Suzuki, Ryosuke O.

2018-04-01

An analytical approximate solution to non-linear solute- and heat-transfer equations in the unsteady-state mushy zone of Fe-C plain steel has been obtained, assuming a linear relationship between the solid fraction and the temperature of the mushy zone. The heat transfer equations for both the solid and liquid zone along with the boundary conditions have been linked with the equations to solve the whole equations. The model predictions ( e.g., the solidification constants and the effective partition ratio) agree with the generally accepted values and with a separately performed numerical analysis. The solidus temperature predicted by the model is in the intermediate range of the reported formulas. The model and Neuman's solution are consistent in the low carbon range. A conventional numerical heat analysis ( i.e., an equivalent specific heat method using the solidus temperature predicted by the model) is consistent with the model predictions for Fe-C plain steels. The model presented herein simplifies the computations to solve the solute- and heat-transfer simultaneous equations while searching for a solidus temperature as a part of the solution. Thus, this model can reduce the complexity of analyses considering the heat- and solute-transfer phenomena in the mushy zone.

Lung tumor motion prediction during lung brachytherapy using finite element model

NASA Astrophysics Data System (ADS)

Shirzadi, Zahra; Sadeghi Naini, Ali; Samani, Abbas

2012-02-01

A biomechanical model is proposed to predict deflated lung tumor motion caused by diaphragm respiratory motion. This model can be very useful for targeting the tumor in tumor ablative procedures such as lung brachytherapy. To minimize motion within the target lung, these procedures are performed while the lung is deflated. However, significant amount of tissue deformation still occurs during respiration due to the diaphragm contact forces. In the absence of effective realtime image guidance, biomechanical models can be used to estimate tumor motion as a function of diaphragm's position. To develop this model, Finite Element Method (FEM) was employed. To demonstrate the concept, we conducted an animal study of an ex-vivo porcine deflated lung with a tumor phantom. The lung was deformed by compressing a diaphragm mimicking cylinder against it. Before compression, 3D-CT image of this lung was acquired, which was segmented and turned into FE mesh. The lung tissue was modeled as hyperelastic material with a contact loading to calculate the lung deformation and tumor motion during respiration. To validate the results from FE model, the motion of a small area on the surface close to the tumor was tracked while the lung was being loaded by the cylinder. Good agreement was demonstrated between the experiment results and simulation results. Furthermore, the impact of tissue hyperelastic parameters uncertainties in the FE model was investigated. For this purpose, we performed in-silico simulations with different hyperelastic parameters. This study demonstrated that the FEM was accurate and robust for tumor motion prediction.

Dynamic model updating based on strain mode shape and natural frequency using hybrid pattern search technique

NASA Astrophysics Data System (ADS)

Guo, Ning; Yang, Zhichun; Wang, Le; Ouyang, Yan; Zhang, Xinping

2018-05-01

Aiming at providing a precise dynamic structural finite element (FE) model for dynamic strength evaluation in addition to dynamic analysis. A dynamic FE model updating method is presented to correct the uncertain parameters of the FE model of a structure using strain mode shapes and natural frequencies. The strain mode shape, which is sensitive to local changes in structure, is used instead of the displacement mode for enhancing model updating. The coordinate strain modal assurance criterion is developed to evaluate the correlation level at each coordinate over the experimental and the analytical strain mode shapes. Moreover, the natural frequencies which provide the global information of the structure are used to guarantee the accuracy of modal properties of the global model. Then, the weighted summation of the natural frequency residual and the coordinate strain modal assurance criterion residual is used as the objective function in the proposed dynamic FE model updating procedure. The hybrid genetic/pattern-search optimization algorithm is adopted to perform the dynamic FE model updating procedure. Numerical simulation and model updating experiment for a clamped-clamped beam are performed to validate the feasibility and effectiveness of the present method. The results show that the proposed method can be used to update the uncertain parameters with good robustness. And the updated dynamic FE model of the beam structure, which can correctly predict both the natural frequencies and the local dynamic strains, is reliable for the following dynamic analysis and dynamic strength evaluation.

Comment on “Large Enhancement in High-Energy Photoionization of Fe XVII and Missing Continuum Plasma Opacity”

DOE PAGES

Blancard, C.; Colgan, J.; Cosse, Ph.; ...

2016-12-09

Recent R-matrix calculations claim to provide a significant enhancement in the opacity of Fe XVII due to atomic core excitations and assert that this enhancement is consistent with recent measurements of higher-than-predicted iron opacities. Here this comment shows that the standard opacity models which have already been directly compared with experimental data produce photon absorption cross-sections for Fe XVII that are effectively equivalent to the R-matrix opacities reported in.

Calibration of 3D ALE finite element model from experiments on friction stir welding of lap joints

NASA Astrophysics Data System (ADS)

Fourment, Lionel; Gastebois, Sabrina; Dubourg, Laurent

2016-10-01

In order to support the design of such a complex process like Friction Stir Welding (FSW) for the aeronautic industry, numerical simulation software requires (1) developing an efficient and accurate Finite Element (F.E.) formulation that allows predicting welding defects, (2) properly modeling the thermo-mechanical complexity of the FSW process and (3) calibrating the F.E. model from accurate measurements from FSW experiments. This work uses a parallel ALE formulation developed in the Forge® F.E. code to model the different possible defects (flashes and worm holes), while pin and shoulder threads are modeled by a new friction law at the tool / material interface. FSW experiments require using a complex tool with scroll on shoulder, which is instrumented for providing sensitive thermal data close to the joint. Calibration of unknown material thermal coefficients, constitutive equations parameters and friction model from measured forces, torques and temperatures is carried out using two F.E. models, Eulerian and ALE, to reach a satisfactory agreement assessed by the proper sensitivity of the simulation to process parameters.

Magnetotransport of proton-irradiated BaFe 2As 2 and BaFe 1.985Co 0.015As 2 single crystals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Moseley, D. A.; Yates, K. A.; Peng, N.

2015-02-17

In this paper, we study the magnetotransport properties of the ferropnictide crystals BaFe 2As 2 and BaFe 1.985Co 0.015As 2. These materials exhibit a high field linear magnetoresistance that has been attributed to the quantum linear magnetoresistance model. In this model, the linear magnetoresistance is dependent on the concentration of scattering centers in the material. By using proton-beam irradiation to change the defect scattering density, we find that the dependence of the magnitude of the linear magnetoresistance on scattering quite clearly contravenes this prediction. Finally, a number of other scaling trends in the magnetoresistance and high field Hall data aremore » observed and discussed.« less

High-level ab initio predictions for the ionization energy, bond dissociation energies, and heats of formations of iron carbide (FeC) and its cation (FeC+).

PubMed

Lau, Kai-Chung; Chang, Yih-Chung; Lam, Chow-Shing; Ng, C Y

2009-12-31

The ionization energy (IE) of FeC and the 0 K bond dissociation energies (D(0)) and the heats of formation at 0 K (DeltaH(o)(f0)) and 298 K (DeltaH(o)(f298)) for FeC and FeC(+) are predicted by the single-reference wave function based CCSDTQ(Full)/CBS approach, which involves the approximation to the complete basis set (CBS) limit at the coupled cluster level up to full quadruple excitations. The zero-point vibrational energy (ZPVE) correction, the core-valence electronic corrections (up to CCSDT level), spin-orbit couplings, and relativistic effects (up to CCSDTQ level) are included in the calculations. The present calculations provide the correct symmetry predictions for the ground states of FeC and FeC(+) to be (3)Delta and (2)Delta, respectively. We have also examined the theoretical harmonic vibrational frequencies of FeC/FeC(+) at the ROHF-UCCSD(T) and UHF-UCCSD(T) levels. While the UHF-UCCSD(T) harmonic frequencies are in good agreement with the experimental measurements, the ROHF-UCCSD(T) yields significantly higher harmonic frequency predictions for FeC/FeC(+). The CCSDTQ(Full)/CBS IE(FeC) = 7.565 eV is found to compare favorably with the experimental IE value of 7.59318 +/- 0.00006 eV, suggesting that the single-reference-based coupled cluster theory is capable of providing reliable IE prediction for FeC, despite its multireference character. The CCSDTQ(Full)/CBS D(0)(Fe(+)-C) and D(0)(Fe-C) give the prediction of D(0)(Fe(+)-C) - D(0)(Fe-C) = 0.334 eV, which is consistent with the experimental determination of 0.3094 +/- 0.0001 eV. The D(0) calculations also support the experimental D(0)(Fe(+)-C) = 4.1 +/- 0.3 eV and D(0)(Fe-C) = 3.8 +/- 0.3 eV determined by the previous ion photodissociation study. The present calculations also provide the DeltaH(o)(f0)(DeltaH(o)(f298)) predictions for FeC/FeC(+). The analysis of the correction terms in these calculations shows that the core-valence and valence-valence electronic correlations beyond CCSD(T) wave function and the relativistic effects make significant contributions to the calculated thermochemical properties of FeC/FeC(+). For the experimental D(0) and DeltaH(o)(f0) values of FeC/FeC(+), which are not known to high precision, we recommend the CCSDTQ(Full)/CBS predictions [D(0)(Fe-C) = 3.778 eV, D(0)(Fe(+)-C) = 4.112 eV, DeltaH(o)(f0)(FeC) = 760.8 kJ/mol and DeltaH(o)(f0)(FeC(+)) = 1490.6 kJ/mol] based on the ZPVE corrections using the experimental vibrational frequencies of FeC and FeC(+).

Adsorption performance of fixed-bed column for the removal of Fe (II) in groundwater using activated carbon made from palm kernel shells

NASA Astrophysics Data System (ADS)

Sylvia, N.; Hakim, L.; Fardian, N.; Yunardi

2018-03-01

When the manganese is under the acceptable limit, then the removal of Fe (II) ion, the common metallic compound contained in groundwater, is one of the most important stages in the processing of groundwater to become potable water. This study was aimed at investigating the performance of a fixed-bed adsorption column filled, with activated carbon prepared from palm kernel shells, in the removal of Fe (II) ion from groundwater. The influence of important parameters such as bed depth and the flow rate was investigated. The bed depth adsorbent was varied at 7.5, 10 and 12 cm. At a different flow rate of 6, 10 and 14 L/minute. The Atomic Absorb Spectrophotometer was used to measure the Fe (II) ion concentration, thereafter the results were confirmed using a breakthrough curve showing that flow rate and bed depth affected the curve. The mathematical model that used to predict the result was the Thomas and Adams-Bohart model. This model is used to process design, in which predicting time and bed depth needed to meet the breakthrough. This study reveals that the Thomas model was the most appropriate one, including the use of Palm Kernel Shell for processing groundwater. According to the Thomas Model, the highest capacity of adsorption (66.189 mg/g) of 0.169-mg/L of groundwater was achieved with a flow rate of 6 L/minute, with the bed depth at 14 cm.

Stability of binary and ternary model oil-field particle suspensions: a multivariate analysis approach.

PubMed

Dudásová, Dorota; Rune Flåten, Geir; Sjöblom, Johan; Øye, Gisle

2009-09-15

The transmission profiles of one- to three-component particle suspension mixtures were analyzed by multivariate methods such as principal component analysis (PCA) and partial least-squares regression (PLS). The particles mimic the solids present in oil-field-produced water. Kaolin and silica represent solids of reservoir origin, whereas FeS is the product of bacterial metabolic activities, and Fe(3)O(4) corrosion product (e.g., from pipelines). All particles were coated with crude oil surface active components to imitate particles in real systems. The effects of different variables (concentration, temperature, and coating) on the suspension stability were studied with Turbiscan LAb(Expert). The transmission profiles over 75 min represent the overall water quality, while the transmission during the first 15.5 min gives information for suspension behavior during a representative time period for the hold time in the separator. The behavior of the mixed particle suspensions was compared to that of the single particle suspensions and models describing the systems were built. The findings are summarized as follows: silica seems to dominate the mixture properties in the binary suspensions toward enhanced separation. For 75 min, temperature and concentration are the most significant, while for 15.5 min, concentration is the only significant variable. Models for prediction of transmission spectra from run parameters as well as particle type from transmission profiles (inverse calibration) give a reasonable description of the relationships. In ternary particle mixtures, silica is not dominant and for 75 min, the significant variables for mixture (temperature and coating) are more similar to single kaolin and FeS/Fe(3)O(4). On the other hand, for 15.5 min, the coating is the most significant and this is similar to one for silica (at 15.5 min). The model for prediction of transmission spectra from run parameters gives good estimates of the transmission profiles. Although the model for prediction of particle type from transmission parameters is able to predict some particles, further improvement is required before all particles are consistently correctly classified. Cross-validation was done for both models and estimation errors are reported.

A Simple Kinetic Model for the Growth of Fe2B Layers on AISI 1026 Steel During the Powder-pack Boriding

NASA Astrophysics Data System (ADS)

Flores-Rentería, M. A.; Ortiz-Domínguez, M.; Keddam, M.; Damián-Mejía, O.; Elias-Espinosa, M.; Flores-González, M. A.; Medina-Moreno, S. A.; Cruz-Avilés, A.; Villanueva-Ibañez, M.

2015-02-01

This work focused on the determination of boron diffusion coefficient through the Fe2B layers on AISI 1026 steel using a mathematical model. The suggested model solves the mass balance equation at the (Fe2B/substrate) interface. This thermochemical treatment was carried out in the temperature range of 1123-1273 K for a treatment time ranging from 2 to 8 h. The generated boride layers were characterized by different experimental techniques such as light optical microscopy, scanning electron microscopy, XRD analysis and the Daimler-Benz Rockwell-C indentation technique. As a result, the boron activation energy for AISI 1026 steel was estimated as 178.4 kJ/mol. Furthermore, this kinetic model was validated by comparing the experimental Fe2B layer thickness with the predicted one at a temperature of 1253 K for 5 h of treatment. A contour diagram relating the layer thickness to the boriding parameters was proposed to be used in practical applications.

A Dynamic Finite Element Analysis of Human Foot Complex in the Sagittal Plane during Level Walking

PubMed Central

Qian, Zhihui; Ren, Lei; Ding, Yun; Hutchinson, John R.; Ren, Luquan

2013-01-01

The objective of this study is to develop a computational framework for investigating the dynamic behavior and the internal loading conditions of the human foot complex during locomotion. A subject-specific dynamic finite element model in the sagittal plane was constructed based on anatomical structures segmented from medical CT scan images. Three-dimensional gait measurements were conducted to support and validate the model. Ankle joint forces and moment derived from gait measurements were used to drive the model. Explicit finite element simulations were conducted, covering the entire stance phase from heel-strike impact to toe-off. The predicted ground reaction forces, center of pressure, foot bone motions and plantar surface pressure showed reasonably good agreement with the gait measurement data over most of the stance phase. The prediction discrepancies can be explained by the assumptions and limitations of the model. Our analysis showed that a dynamic FE simulation can improve the prediction accuracy in the peak plantar pressures at some parts of the foot complex by 10%–33% compared to a quasi-static FE simulation. However, to simplify the costly explicit FE simulation, the proposed model is confined only to the sagittal plane and has a simplified representation of foot structure. The dynamic finite element foot model proposed in this study would provide a useful tool for future extension to a fully muscle-driven dynamic three-dimensional model with detailed representation of all major anatomical structures, in order to investigate the structural dynamics of the human foot musculoskeletal system during normal or even pathological functioning. PMID:24244500

A dynamic finite element analysis of human foot complex in the sagittal plane during level walking.

PubMed

Qian, Zhihui; Ren, Lei; Ding, Yun; Hutchinson, John R; Ren, Luquan

2013-01-01

The objective of this study is to develop a computational framework for investigating the dynamic behavior and the internal loading conditions of the human foot complex during locomotion. A subject-specific dynamic finite element model in the sagittal plane was constructed based on anatomical structures segmented from medical CT scan images. Three-dimensional gait measurements were conducted to support and validate the model. Ankle joint forces and moment derived from gait measurements were used to drive the model. Explicit finite element simulations were conducted, covering the entire stance phase from heel-strike impact to toe-off. The predicted ground reaction forces, center of pressure, foot bone motions and plantar surface pressure showed reasonably good agreement with the gait measurement data over most of the stance phase. The prediction discrepancies can be explained by the assumptions and limitations of the model. Our analysis showed that a dynamic FE simulation can improve the prediction accuracy in the peak plantar pressures at some parts of the foot complex by 10%-33% compared to a quasi-static FE simulation. However, to simplify the costly explicit FE simulation, the proposed model is confined only to the sagittal plane and has a simplified representation of foot structure. The dynamic finite element foot model proposed in this study would provide a useful tool for future extension to a fully muscle-driven dynamic three-dimensional model with detailed representation of all major anatomical structures, in order to investigate the structural dynamics of the human foot musculoskeletal system during normal or even pathological functioning.

Metal-rich, Metal-poor: Updated Stellar Population Models for Old Stellar Systems

NASA Astrophysics Data System (ADS)

Conroy, Charlie; Villaume, Alexa; van Dokkum, Pieter G.; Lind, Karin

2018-02-01

We present updated stellar population models appropriate for old ages (>1 Gyr) and covering a wide range in metallicities (‑1.5 ≲ [Fe/H] ≲ 0.3). These models predict the full spectral variation associated with individual element abundance variation as a function of metallicity and age. The models span the optical–NIR wavelength range (0.37–2.4 μm), include a range of initial mass functions, and contain the flexibility to vary 18 individual elements including C, N, O, Mg, Si, Ca, Ti, and Fe. To test the fidelity of the models, we fit them to integrated light optical spectra of 41 Galactic globular clusters (GCs). The value of testing models against GCs is that their ages, metallicities, and detailed abundance patterns have been derived from the Hertzsprung–Russell diagram in combination with high-resolution spectroscopy of individual stars. We determine stellar population parameters from fits to all wavelengths simultaneously (“full spectrum fitting”), and demonstrate explicitly with mock tests that this approach produces smaller uncertainties at fixed signal-to-noise ratio than fitting a standard set of 14 line indices. Comparison of our integrated-light results to literature values reveals good agreement in metallicity, [Fe/H]. When restricting to GCs without prominent blue horizontal branch populations, we also find good agreement with literature values for ages, [Mg/Fe], [Si/Fe], and [Ti/Fe].

Testing and Life Prediction for Composite Rotor Hub Flexbeams

NASA Technical Reports Server (NTRS)

Murri, Gretchen B.

2004-01-01

A summary of several studies of delamination in tapered composite laminates with internal ply-drops is presented. Initial studies used 2D FE models to calculate interlaminar stresses at the ply-ending locations in linear tapered laminates under tension loading. Strain energy release rates for delamination in these laminates indicated that delamination would likely start at the juncture of the tapered and thin regions and grow unstably in both directions. Tests of glass/epoxy and graphite/epoxy linear tapered laminates under axial tension delaminated as predicted. Nonlinear tapered specimens were cut from a full-size helicopter rotor hub and were tested under combined constant axial tension and cyclic transverse bending loading to simulate the loading experienced by a rotorhub flexbeam in flight. For all the tested specimens, delamination began at the tip of the outermost dropped ply group and grew first toward the tapered region. A 2D FE model was created that duplicated the test flexbeam layup, geometry, and loading. Surface strains calculated by the model agreed very closely with the measured surface strains in the specimens. The delamination patterns observed in the tests were simulated in the model by releasing pairs of MPCs along those interfaces. Strain energy release rates associated with the delamination growth were calculated for several configurations and using two different FE analysis codes. Calculations from the codes agreed very closely. The strain energy release rate results were used with material characterization data to predict fatigue delamination onset lives for nonlinear tapered flexbeams with two different ply-dropping schemes. The predicted curves agreed well with the test data for each case studied.

The numerical high cycle fatigue damage model of fillet weld joint under weld-induced residual stresses

NASA Astrophysics Data System (ADS)

Nguyen Van Do, Vuong

2018-04-01

In this study, a development of nonlinear continuum damage mechanics (CDM) model for multiaxial high cycle fatigue is proposed in which the cyclic plasticity constitutive model has been incorporated in the finite element (FE) framework. T-joint FE simulation of fillet welding is implemented to characterize sequentially coupled three-dimensional (3-D) of thermo-mechanical FE formulation and simulate the welding residual stresses. The high cycle fatigue damage model is then taken account into the fillet weld joints under the various cyclic fatigue load types to calculate the fatigue life considering the residual stresses. The fatigue crack initiation and the propagation in the present model estimated for the total fatigue is compared with the experimental results. The FE results illustrated that the proposed high cycle fatigue damage model in this study could become a powerful tool to effectively predict the fatigue life of the welds. Parametric studies in this work are also demonstrated that the welding residual stresses cannot be ignored in the computation of the fatigue life of welded structures.

Simplified versus geometrically accurate models of forefoot anatomy to predict plantar pressures: A finite element study.

PubMed

Telfer, Scott; Erdemir, Ahmet; Woodburn, James; Cavanagh, Peter R

2016-01-25

Integration of patient-specific biomechanical measurements into the design of therapeutic footwear has been shown to improve clinical outcomes in patients with diabetic foot disease. The addition of numerical simulations intended to optimise intervention design may help to build on these advances, however at present the time and labour required to generate and run personalised models of foot anatomy restrict their routine clinical utility. In this study we developed second-generation personalised simple finite element (FE) models of the forefoot with varying geometric fidelities. Plantar pressure predictions from barefoot, shod, and shod with insole simulations using simplified models were compared to those obtained from CT-based FE models incorporating more detailed representations of bone and tissue geometry. A simplified model including representations of metatarsals based on simple geometric shapes, embedded within a contoured soft tissue block with outer geometry acquired from a 3D surface scan was found to provide pressure predictions closest to the more complex model, with mean differences of 13.3kPa (SD 13.4), 12.52kPa (SD 11.9) and 9.6kPa (SD 9.3) for barefoot, shod, and insole conditions respectively. The simplified model design could be produced in <1h compared to >3h in the case of the more detailed model, and solved on average 24% faster. FE models of the forefoot based on simplified geometric representations of the metatarsal bones and soft tissue surface geometry from 3D surface scans may potentially provide a simulation approach with improved clinical utility, however further validity testing around a range of therapeutic footwear types is required. Copyright © 2015 Elsevier Ltd. All rights reserved.

Modeling of full-Heusler alloys within tight-binding approximation: Case study of Fe2MnAl

NASA Astrophysics Data System (ADS)

Azhar, A.; Majidi, M. A.; Nanto, D.

2017-07-01

Heusler alloys have been known for about a century, and predictions of magnetic moment values using Slater-Pauling rule have been successful for many such materials. However, such a simple counting rule has been found not to always work for all Heusler alloys. For instance, Fe2CuAl has been found to have magnetic moment of 3.30 µB per formula unit although the Slater-Pauling rule suggests the value of 2 µB. On the other hand, a recent experiment shows that a non-stoichiometric Heusler compound Fe2Mn0.5Cu0.5Al possesses magnetic moment of 4 µB, closer to the Slater-Pauling prediction for the stoichiometric compound. Such discrepancies signify that the theory to predict the magnetic moment of Heusler alloys in general is still far from being complete. Motivated by this issue, we propose to do a theoretical study on a full-Heusler alloy Fe2MnAl to understand the formation of magnetic moment microscopically. We model the system by constructing a density-functional-theory-based tight-binding Hamiltonian and incorporating Hubbard repulsive as well as spin-spin interactions for the electrons occupying the d-orbitals. Then, we solve the model using Green's function approach, and treat the interaction terms within the mean-field approximation. At this stage, we aim to formulate the computational algorithm for the overall calculation process. Our final goal is to compute the total magnetic moment per unit cell of this system and compare it with the experimental data.

Iron mediates catalysis of nucleic acid processing enzymes: support for Fe(II) as a cofactor before the great oxidation event.

PubMed

Okafor, C Denise; Lanier, Kathryn A; Petrov, Anton S; Athavale, Shreyas S; Bowman, Jessica C; Hud, Nicholas V; Williams, Loren Dean

2017-04-20

Life originated in an anoxic, Fe2+-rich environment. We hypothesize that on early Earth, Fe2+ was a ubiquitous cofactor for nucleic acids, with roles in RNA folding and catalysis as well as in processing of nucleic acids by protein enzymes. In this model, Mg2+ replaced Fe2+ as the primary cofactor for nucleic acids in parallel with known metal substitutions of metalloproteins, driven by the Great Oxidation Event. To test predictions of this model, we assay the ability of nucleic acid processing enzymes, including a DNA polymerase, an RNA polymerase and a DNA ligase, to use Fe2+ in place of Mg2+ as a cofactor during catalysis. Results show that Fe2+ can indeed substitute for Mg2+ in catalytic function of these enzymes. Additionally, we use calculations to unravel differences in energetics, structures and reactivities of relevant Mg2+ and Fe2+ complexes. Computation explains why Fe2+ can be a more potent cofactor than Mg2+ in a variety of folding and catalytic functions. We propose that the rise of O2 on Earth drove a Fe2+ to Mg2+ substitution in proteins and nucleic acids, a hypothesis consistent with a general model in which some modern biochemical systems retain latent abilities to revert to primordial Fe2+-based states when exposed to pre-GOE conditions. © The Author(s) 2017. Published by Oxford University Press on behalf of Nucleic Acids Research.

A hybrid treatment of ozonation with limestone adsorption processes for the removal of Fe2+ in groundwater: Fixed bed column study

NASA Astrophysics Data System (ADS)

Akbar, Nor Azliza; Aziz, Hamidi Abdul; Adlan, Mohd Nordin

2017-10-01

During pumping of groundwater to the surface, the reaction between dissolved iron (Fe2+) and oxygen causes oxidation to ferric iron (Fe3+), thereby increasing the concentration of Fe2+. In this research, the potential application of ozonation with limestone adsorption to remove Fe2+ from groundwater was investigated through batch ozonation and fixed-bed-column studies. Groundwater samples were collected from a University Science Malaysia tube well (initial concentration of Fe2+, Co=1.563 mg/L). The effect of varying ozone dosages (10, 12.5, 15, 17.5, 20, 22.5, and 25 g/Nm3) was analyzed to determine the optimum ozone dosage for treatment. The characteristics of the column data and breakthrough curve were analyzed and predicted using mathematical models, such as Adam Bohart, Thomas, and Yoon-Nelson models. The data fitted well to the Thomas and Yoon-Nelson models, with correlation coefficient r2>0.93, but not to the Adam Bohart (r2=0.47). The total Fe2+ removed was 72% (final concentration of Fe2+, Ct=0.426 mg/L) at the maximum dosage of 25 g/Nm3 through ozonation only. However, the efficiency of Fe2+ removal was increased up to 99.5% (Ct=0.008 mg/L) when the hybrid treatment of ozonation with limestone adsorption was applied in this study. Thus, this integrated treatment was considerably more effective in removing Fe2+ than single ozonation treatment.

The extent of mixing in stellar interiors: the open clusters Collinder 261 and Melotte 66

NASA Astrophysics Data System (ADS)

Drazdauskas, Arnas; Tautvaišienė, Gražina; Randich, Sofia; Bragaglia, Angela; Mikolaitis, Šarūnas; Janulis, Rimvydas

2016-05-01

Context. Determining carbon and nitrogen abundances in red giants provides useful diagnostics to test mixing processes in stellar atmospheres. Aims: Our main aim is to determine carbon-to-nitrogen and carbon isotope ratios for evolved giants in the open clusters Collinder 261 and Melotte 66 and to compare the results with predictions of theoretical models. Methods: High-resolution spectra were analysed using a differential model atmosphere method. Abundances of carbon were derived using the C2 Swan (0, 1) band head at 5635.5 Å. The wavelength interval 7940-8130 Å, which contains CN features, was analysed to determine nitrogen abundances and carbon isotope ratios. The oxygen abundances were determined from the [O I] line at 6300 Å. Results: The mean values of the elemental abundances in Collinder 261, as determined from seven stars, are: [ C/Fe ] = -0.23 ± 0.02 (s.d.), [ N/Fe ] = 0.18 ± 0.09, [ O/Fe ] = -0.03 ± 0.07. The mean 12C /13C ratio is 11 ± 2, considering four red clump stars and 18 for one star above the clump. The mean C/N ratios are 1.60 ± 0.30 and 1.74, respectively. For the five stars in Melotte 66 we obtained: [ C/Fe ] = -0.21 ± 0.07 (s.d.), [ N/Fe ] = 0.17 ± 0.07, [ O/Fe ] = 0.16 ± 0.04. The 12C /13C and C/N ratios are 8 ± 2 and 1.67 ± 0.21, respectively. Conclusions: The 12C /13C and C/N ratios of stars in the investigated open clusters were compared with the ratios predicted by stellar evolution models. The mean values of 12C /13C ratios in Collinder 261 and Melotte 66 agree well with models of thermohaline-induced extra-mixing for the corresponding stellar turn-off masses of about 1.1-1.2 M⊙. The mean C/N ratios are not decreased as much as predicted by the model in which the thermohaline- and rotation-induced extra-mixing act together. Based on observations collected at ESO telescopes under Guaranteed Time Observation programmes 071.D-0065, 072.D-0019, and 076.D-0220.

Fatigue Life Methodology for Bonded Composite Skin/Stringer Configurations

NASA Technical Reports Server (NTRS)

Krueger, Ronald; Paris, Isabelle L.; OBrien, T. Kevin; Minguet, Pierre J.

2001-01-01

A methodology is presented for determining the fatigue life of composite structures based on fatigue characterization data and geometric nonlinear finite element (FE) analyses. To demonstrate the approach, predicted results were compared to fatigue tests performed on specimens which represented a tapered composite flange bonded onto a composite skin. In a first step, tension tests were performed to evaluate the debonding mechanisms between the flange and the skin. In a second step, a 2D FE model was developed to analyze the tests. To predict matrix cracking onset, the relationship between the tension load and the maximum principal stresses transverse to the fiber direction was determined through FE analysis. Transverse tension fatigue life data were used to -enerate an onset fatigue life P-N curve for matrix cracking. The resulting prediction was in good agreement with data from the fatigue tests. In a third step, a fracture mechanics approach based on FE analysis was used to determine the relationship between the tension load and the critical energy release rate. Mixed mode energy release rate fatigue life data were used to create a fatigue life onset G-N curve for delamination. The resulting prediction was in good agreement with data from the fatigue tests. Further, the prediction curve for cumulative life to failure was generated from the previous onset fatigue life curves. The results showed that the methodology offers a significant potential to Predict cumulative fatigue life of composite structures.

Multi-Scale Impact and Compression-After-Impact Modeling of Reinforced Benzoxazine/Epoxy Composites using Micromechanics Approach

NASA Astrophysics Data System (ADS)

Montero, Marc Villa; Barjasteh, Ehsan; Baid, Harsh K.; Godines, Cody; Abdi, Frank; Nikbin, Kamran

A multi-scale micromechanics approach along with finite element (FE) model predictive tool is developed to analyze low-energy-impact damage footprint and compression-after-impact (CAI) of composite laminates which is also tested and verified with experimental data. Effective fiber and matrix properties were reverse-engineered from lamina properties using an optimization algorithm and used to assess damage at the micro-level during impact and post-impact FE simulations. Progressive failure dynamic analysis (PFDA) was performed for a two step-process simulation. Damage mechanisms at the micro-level were continuously evaluated during the analyses. Contribution of each failure mode was tracked during the simulations and damage and delamination footprint size and shape were predicted to understand when, where and why failure occurred during both impact and CAI events. The composite laminate was manufactured by the vacuum infusion of the aero-grade toughened Benzoxazine system into the fabric preform. Delamination footprint was measured using C-scan data from the impacted panels and compared with the predicated values obtained from proposed multi-scale micromechanics coupled with FE analysis. Furthermore, the residual strength was predicted from the load-displacement curve and compared with the experimental values as well.

Thermal Stability of Nanocrystalline Alloys by Solute Additions and A Thermodynamic Modeling

NASA Astrophysics Data System (ADS)

Saber, Mostafa

Nanocrystalline alloys show superior properties due to their exceptional microstructure. Thermal stability of these materials is a critical aspect. It is well known that grain boundaries in nanocrystalline microstructures cause a significant increase in the total free energy of the system. A driving force provided to reduce this excess free energy can cause grain growth. The presence of a solute addition within a nanocrystalline alloy can lead to the thermal stability. Kinetic and thermodynamic stabilization are the two basic mechanisms with which stability of a nanoscale grain size can be achieved at high temperatures. The basis of this thesis is to study the effect of solute addition on thermal stability of nanocrystalline alloys. The objective is to determine the effect of Zr addition on the thermal stability of mechanically alloyed nanocrysatillne Fe-Cr and Fe-Ni alloys. In Fe-Cr-Zr alloy system, nanoscale grain size stabilization was maintained up to 900 °C by adding 2 at% Zr. Kinetic pinning by intermetallic particles in the nanoscale range was identified as a primary mechanism of thermal stabilization. In addition to the grain size strengthening, intermetallic particles also contribute to strengthening mechanisms. The analysis of microhardness, XRD data, and measured grain sizes from TEM micrographs suggested that both thermodynamic and kinetic mechanisms are possible mechanisms. It was found that alpha → gamma phase transformation in Fe-Cr-Zr system does not influence the grain size stabilization. In the Fe-Ni-Zr alloy system, it was shown that the grain growth in Fe-8Ni-1Zr alloy is much less than that of pure Fe and Fe-8Ni alloy at elevated temperatures. The microstructure of the ternary Fe-8Ni-1Zr alloy remains in the nanoscale range up to 700 °C. Using an in-situ TEM study, it was determined that drastic grain growth occurs when the alpha → gamma phase transformation occurs. Accordingly, there can be a synergistic relationship between grain growth and alpha → gamma phase transformation in Fe-Ni-Zr alloys. In addition to the experimental study of thermal stabilization of nanocrystalline Fe-Cr-Zr or Fe-Ni-Zr alloys, the thesis presented here developed a new predictive model, applicable to strongly segregating solutes, for thermodynamic stabilization of binary alloys. This model can serve as a benchmark for selecting solute and evaluating the possible contribution of stabilization. Following a regular solution model, both the chemical and elastic strain energy contributions are combined to obtain the mixing enthalpy. The total Gibbs free energy of mixing is then minimized with respect to simultaneous variations in the grain boundary volume fraction and the solute concentration in the grain boundary and the grain interior. The Lagrange multiplier method was used to obtained numerical solutions. Application are given for the temperature dependence of the grain size and the grain boundary solute excess for selected binary system where experimental results imply that thermodynamic stabilization could be operative. This thesis also extends the binary model to a new model for thermodynamic stabilization of ternary nanocrystalline alloys. It is applicable to strongly segregating size-misfit solutes and uses input data available in the literature. In a same manner as the binary model, this model is based on a regular solution approach such that the chemical and elastic strain energy contributions are incorporated into the mixing enthalpy DeltaHmix, and the mixing entropy DeltaSmix is obtained using the ideal solution approximation. The Gibbs mixing free energy Delta Gmix is then minimized with respect to simultaneous variations in grain growth and solute segregation parameters. The Lagrange multiplier method is similarly used to obtain numerical solutions for the minimum Delta Gmix. The temperature dependence of the nanocrystalline grain size and interfacial solute excess can be obtained for selected ternary systems. As an example, model predictions are compared to experimental results for Fe-Cr-Zr and Fe-Ni-Zr alloy systems. Consistency between the experimental results and the present model predictions provide a more rigorous criterion for investigating thermal stabilization. However, other possible contributions for grain growth stabilization should still be considered.

Uncertainty quantification and propagation in dynamic models using ambient vibration measurements, application to a 10-story building

NASA Astrophysics Data System (ADS)

Behmanesh, Iman; Yousefianmoghadam, Seyedsina; Nozari, Amin; Moaveni, Babak; Stavridis, Andreas

2018-07-01

This paper investigates the application of Hierarchical Bayesian model updating for uncertainty quantification and response prediction of civil structures. In this updating framework, structural parameters of an initial finite element (FE) model (e.g., stiffness or mass) are calibrated by minimizing error functions between the identified modal parameters and the corresponding parameters of the model. These error functions are assumed to have Gaussian probability distributions with unknown parameters to be determined. The estimated parameters of error functions represent the uncertainty of the calibrated model in predicting building's response (modal parameters here). The focus of this paper is to answer whether the quantified model uncertainties using dynamic measurement at building's reference/calibration state can be used to improve the model prediction accuracies at a different structural state, e.g., damaged structure. Also, the effects of prediction error bias on the uncertainty of the predicted values is studied. The test structure considered here is a ten-story concrete building located in Utica, NY. The modal parameters of the building at its reference state are identified from ambient vibration data and used to calibrate parameters of the initial FE model as well as the error functions. Before demolishing the building, six of its exterior walls were removed and ambient vibration measurements were also collected from the structure after the wall removal. These data are not used to calibrate the model; they are only used to assess the predicted results. The model updating framework proposed in this paper is applied to estimate the modal parameters of the building at its reference state as well as two damaged states: moderate damage (removal of four walls) and severe damage (removal of six walls). Good agreement is observed between the model-predicted modal parameters and those identified from vibration tests. Moreover, it is shown that including prediction error bias in the updating process instead of commonly-used zero-mean error function can significantly reduce the prediction uncertainties.

Research of the relationship of pedestrian injury to collision speed, car-type, impact location and pedestrian sizes using human FE model (THUMS Version 4).

PubMed

Watanabe, Ryosuke; Katsuhara, Tadasuke; Miyazaki, Hiroshi; Kitagawa, Yuichi; Yasuki, Tsuyoshi

2012-10-01

Injuries in car to pedestrian collisions are affected by various factors such as the vehicle body type, pedestrian body size and impact location as well as the collision speed. This study aimed to investigate the influence of such factors taking a Finite Element (FE) approach. A total of 72 collision cases were simulated using three different vehicle FE models (Sedan, SUV, Mini-Van), three different pedestrian FE models (AM50, AF05, AM95), assuming two different impact locations (center and the corner of the bumper) and at four different collision speeds (20, 30, 40 and 50 km/h). The impact kinematics and the responses of the pedestrian model were validated against those in the literature prior to the simulations. The relationship between the collision speed and the predicted occurrence of head and chest injuries was examined for each case, analyzing the impact kinematics of the pedestrian against the vehicle body and resultant loading to the head and the chest. Strain based indicators were used in the simulation model to estimate skeletal injury (bony fracture) and soft tissue (brain and internal organs) injury. The study results primarily showed that the injury risk became higher with the collision speed, but was also affected by the combination of the factors such as the pedestrian size and the impact location. The study also discussed the injury patterns and trends with respect to the factors examined. In all of the simulated conditions, the model did not predict any severe injury at a collision speed of 20 km/h.

An approximate model for cancellous bone screw fixation.

PubMed

Brown, C J; Sinclair, R A; Day, A; Hess, B; Procter, P

2013-04-01

This paper presents a finite element (FE) model to identify parameters that affect the performance of an improved cancellous bone screw fixation technique, and hence potentially improve fracture treatment. In cancellous bone of low apparent density, it can be difficult to achieve adequate screw fixation and hence provide stable fracture fixation that enables bone healing. Data from predictive FE models indicate that cements can have a significant potential to improve screw holding power in cancellous bone. These FE models are used to demonstrate the key parameters that determine pull-out strength in a variety of screw, bone and cement set-ups, and to compare the effectiveness of different configurations. The paper concludes that significant advantages, up to an order of magnitude, in screw pull-out strength in cancellous bone might be gained by the appropriate use of a currently approved calcium phosphate cement.

Three-dimensional analysis of tubular permanent magnet machines

NASA Astrophysics Data System (ADS)

Chai, J.; Wang, J.; Howe, D.

2006-04-01

This paper presents results from a three-dimensional finite element analysis of a tubular permanent magnet machine, and quantifies the influence of the laminated modules from which the stator core is assembled on the flux linkage and thrust force capability as well as on the self- and mutual inductances. The three-dimensional finite element (FE) model accounts for the nonlinear, anisotropic magnetization characteristic of the laminated stator structure, and for the voids which exist between the laminated modules. Predicted results are compared with those deduced from an axisymmetric FE model. It is shown that the emf and thrust force deduced from the three-dimensional model are significantly lower than those which are predicted from an axisymmetric field analysis, primarily as a consequence of the teeth and yoke being more highly saturated due to the presence of the voids in the laminated stator core.

Predictive Toxicology of cobalt ferrite nanoparticles: comparative in-vitro study of different cellular models using methods of knowledge discovery from data

PubMed Central

2013-01-01

Background Cobalt-ferrite nanoparticles (Co-Fe NPs) are attractive for nanotechnology-based therapies. Thus, exploring their effect on viability of seven different cell lines representing different organs of the human body is highly important. Methods The toxicological effects of Co-Fe NPs were studied by in-vitro exposure of A549 and NCIH441 cell-lines (lung), precision-cut lung slices from rat, HepG2 cell-line (liver), MDCK cell-line (kidney), Caco-2 TC7 cell-line (intestine), TK6 (lymphoblasts) and primary mouse dendritic-cells. Toxicity was examined following exposure to Co-Fe NPs in the concentration range of 0.05 -1.2 mM for 24 and 72 h, using Alamar blue, MTT and neutral red assays. Changes in oxidative stress were determined by a dichlorodihydrofluorescein diacetate based assay. Data analysis and predictive modeling of the obtained data sets were executed by employing methods of Knowledge Discovery from Data with emphasis on a decision tree model (J48). Results Different dose–response curves of cell viability were obtained for each of the seven cell lines upon exposure to Co-Fe NPs. Increase of oxidative stress was induced by Co-Fe NPs and found to be dependent on the cell type. A high linear correlation (R2=0.97) was found between the toxicity of Co-Fe NPs and the extent of ROS generation following their exposure to Co-Fe NPs. The algorithm we applied to model the observed toxicity belongs to a type of supervised classifier. The decision tree model yielded the following order with decrease of the ranking parameter: NP concentrations (as the most influencing parameter), cell type (possessing the following hierarchy of cell sensitivity towards viability decrease: TK6 > Lung slices > NCIH441 > Caco-2 = MDCK > A549 > HepG2 = Dendritic) and time of exposure, where the highest-ranking parameter (NP concentration) provides the highest information gain with respect to toxicity. The validity of the chosen decision tree model J48 was established by yielding a higher accuracy than that of the well-known “naive bayes” classifier. Conclusions The observed correlation between the oxidative stress, caused by the presence of the Co-Fe NPs, with the hierarchy of sensitivity of the different cell types towards toxicity, suggests that oxidative stress is one possible mechanism for the toxicity of Co-Fe NPs. PMID:23895432

Modeling Verwey transition temperature of Fe3O4 nanocrystals

NASA Astrophysics Data System (ADS)

Jiang, Xiao bao; Xiao, Bei bei; Yang, Hong yu; Gu, Xiao yan; Sheng, Hong chao; Zhang, Xing hua

2016-11-01

The Verwey transition in nanoscale is an important physical property for Fe3O4 nanocrystals and has attracted extensive attention in recent years. In this work, an analytic thermodynamic model without any adjusting parameters is developed to estimate the size and shape effects on modulating the Verwey transition temperature of Fe3O4 nanocrystals. The results show that the Verwey transition temperature reduces with increasing shape parameter λ or decreasing size D. A good agreement between the prediction and the experimental data verified our physical insight that the Verwey transition of Fe3O4 can be directly related to the atomic thermal vibration. The results presented in this work will be of benefit to the understanding of the microscopic mechanism of the Verwey transition and the design of future generation switching and memory devices.

Speciation of iron in ambient aerosol and cloudwater

NASA Astrophysics Data System (ADS)

Siefert, Ronald Lyn

1997-03-01

Atmospheric iron (Fe) is thought to play an important role in cloudwater chemistry (e.g., S(IV) oxidation, oxidant production, etc.), and is also an important source of Fe to certain regions of the world's oceans where Fe is believed to be a rate-limiting nutrient for primary productivity. This thesis focuses on understanding the chemistry, speciation and abundance of Fe in cloudwater and aerosol in the troposphere, through observations of Fe speciation in the cloudwater and aerosol samples collected over the continental United States and the Arabian Sea. Different chemical species of atmospheric Fe were measured in aerosol and cloudwater samples to help assess the role of Fe in cloudwater chemistry. Chapter 2 presents a set of experiments which used ambient aerosol samples suspended in aqueous solution and then irradiated with uv-light to simulate cloudwater conditions. These experiments found Fe to be a critical component for the production of H2O2. Chapter 3 discusses the development and application of a novel photochemical extraction method for the determination of photochemically-available Fe in ambient aerosol samples. Photochemically-available Fe ranged from <4 ng m-3 to 308 ng m-3, and accounted for 2.8% to 100% of the total Fe in aerosol samples collected in California and New York. Calculations based on the results of these experiments predicted that redox reactions of Fe in cloudwater could be an important in situ source of oxidants (ċOH, HO2ċ/O2/cdot/sb- ). Chapter 4 presents results of several field studies which measured the redox states of Fe and other transition metals (Mn, Cu and Cr) in cloudwater. These measurements were then used in thermodynamic models which predicted Fe(III) to be either as Fe(III)-hydroxy species or Fe(III)-oxalate species. However, an unidentified strong chelating ligand with Fe(III) was also suggested by the thermodynamic model results. Chapter 5 presents results of a field study conducted on the Arabian Sea. Total atmospheric labile-Fe(II) ranged between <0.09 ng m-3 to 7.5 ng m-3 during the inter-monsoon period, and was consistently below the detection limit during the southwest-monsoon period. The labile-Fe(II) measured during the inter-monsoon period was predominantly found in the fine fraction of the aerosol. Principal component analysis revealed a significant source of Fe and Mn which was not associated with the main aeolian dust component.

Comprehensive stellar population models and the disentanglement of age and metallicity effects

NASA Technical Reports Server (NTRS)

Worthey, Guy

1994-01-01

The construction of detailed models for intermediate and old stellar populations is described. Input parameters include metallicity (-2 less than (Fe/H) less than 0.5), single-burst age (between 1.5 and 17 Gyr), and initial mass function (IMF) exponent. Quantities output include broadband magnitudes, spectral energy distributions, surface brightness fluctuation magnitudes, and a suite of 21 absorption feature indices. The models are checked against a wide variety of available observations. Examinations of model output yield the following conclusions. (1) If the percentage change delta age/delta Z approximately equals 3/2 for two populations, they will appear almost identical in most indices. A few indices break this degeneracy by being either more abundance sensitive (Fe4668, Fe5015, Fe5709, and Fe5782) or more age sensitive (G4300, H beta, and presumably higher order Balmer lines) than usual. (2) Present uncertainties in stellar evolution are of the same magnitude as the effects of IMF and Y in the indices studied. (3) Changes in abundance ratios (like (Mg/Fe)) are predicted to be readily apparent in the spectra of old stellar populations. (4) The I-band flux of a stellar population is predicted to be nearly independent of metallicity and only modestly sensitive to age. The I band is therefore recommended for standard candle work or studies of M/L in galaxies. Other conclusions stem from this work. (1) Intercomparison of models and observations of two TiO indices seem to indicate variation of the (V/Ti) ratio among galaxies, but it is not clear how this observation ties into the standard picture of chemical enrichment. (2) Current estimates of (Fe/H) for the most metal-rich globulars that are based on integrated indices are probably slightly too high. (3) Colors of population models from different authors exhibit a substantial range. At solar metallicity and 13 Gyr, this range corresponds to an age error of roughly +/- 7 Gyr. Model colors from different authors applied in a differential sense have smaller uncertainties. (4) In the present models the dominant error for colors is probably the transformation from stellar atmospheric parameters to stellar colors. (5) Stellar B - V is difficult to model, and current spreads among different authors can reach 0.2 mag. (6) If known defects in the stellar flux library are corrected, the population model colors of this work in passbands redder than U would be accurate to roughly 0.03 mag in an absolute sense. These corrections are not made in the tables of model output.

Modelling of the material flow of Nd-Fe-B magnets under high temperature deformation via finite element simulation method

PubMed Central

Chen, Yen-Ju; Lee, Yen-I; Chang, Wen-Cheng; Hsiao, Po-Jen; You, Jr-Shian; Wang, Chun-Chieh; Wei, Chia-Min

2017-01-01

Abstract Hot deformation of Nd-Fe-B magnets has been studied for more than three decades. With a good combination of forming processing parameters, the remanence and (BH)max values of Nd-Fe-B magnets could be greatly increased due to the formation of anisotropic microstructures during hot deformation. In this work, a methodology is proposed for visualizing the material flow in hot-deformed Nd-Fe-B magnets via finite element simulation. Material flow in hot-deformed Nd-Fe-B magnets could be predicted by simulation, which fitted with experimental results. By utilizing this methodology, the correlation between strain distribution and magnetic properties enhancement could be better understood. PMID:28970869

A multibody knee model with discrete cartilage prediction of tibio-femoral contact mechanics.

PubMed

Guess, Trent M; Liu, Hongzeng; Bhashyam, Sampath; Thiagarajan, Ganesh

2013-01-01

Combining musculoskeletal simulations with anatomical joint models capable of predicting cartilage contact mechanics would provide a valuable tool for studying the relationships between muscle force and cartilage loading. As a step towards producing multibody musculoskeletal models that include representation of cartilage tissue mechanics, this research developed a subject-specific multibody knee model that represented the tibia plateau cartilage as discrete rigid bodies that interacted with the femur through deformable contacts. Parameters for the compliant contact law were derived using three methods: (1) simplified Hertzian contact theory, (2) simplified elastic foundation contact theory and (3) parameter optimisation from a finite element (FE) solution. The contact parameters and contact friction were evaluated during a simulated walk in a virtual dynamic knee simulator, and the resulting kinematics were compared with measured in vitro kinematics. The effects on predicted contact pressures and cartilage-bone interface shear forces during the simulated walk were also evaluated. The compliant contact stiffness parameters had a statistically significant effect on predicted contact pressures as well as all tibio-femoral motions except flexion-extension. The contact friction was not statistically significant to contact pressures, but was statistically significant to medial-lateral translation and all rotations except flexion-extension. The magnitude of kinematic differences between model formulations was relatively small, but contact pressure predictions were sensitive to model formulation. The developed multibody knee model was computationally efficient and had a computation time 283 times faster than a FE simulation using the same geometries and boundary conditions.

Relationships of online exhaled, offline exhaled, and ambient nitric oxide in an epidemiologic survey of schoolchildren.

PubMed

Linn, William S; Berhane, Kiros T; Rappaport, Edward B; Bastain, Tracy M; Avol, Edward L; Gilliland, Frank D

2009-11-01

Field measurements of exhaled nitric oxide (FeNO) and ambient nitric oxide (NO) are useful to assess both respiratory health and short-term air pollution exposure. Online real-time measurement maximizes data quality and comparability with clinical studies, but offline delayed measurement may be more practical for large epidemiological studies. To facilitate cross-comparison in larger studies, we measured FeNO and concurrent ambient NO both online and offline in 362 children at 14 schools in 8 Southern California communities. Offline breath samples were collected in bags at 100 ml/s expiratory flow with deadspace discard; online FeNO was measured at 50 ml/s. Scrubbing of ambient NO from inhaled air appeared to be nearly 100% effective online, but 50-75% effective offline. Offline samples were stored at 2-8 degrees C and analyzed 2-26 h later at a central laboratory. Offline and online FeNO showed a nearly (but not completely) linear relationship (R(2)=0.90); unadjusted means (ranges) were 10 (4-94) and 15 (3-181) p.p.b., respectively. Ambient NO concentration range was 0-212 p.p.b. Offline FeNO was positively related to ambient NO (r=0.30, P<0.0001), unlike online FeNO (r=0.09, P=0.08), indicating that ambient NO artifactually influenced offline measurements. Offline FeNO differed between schools (P<0.001); online FeNO did not (P=0.26), suggesting artifacts related to offline bag storage and transport. Artifact effects were small in comparison with between-subject variance of FeNO. An empirical statistical model predicting individual online FeNO from offline FeNO, ambient NO, and lag time before offline analysis gave R(2)=0.94. Analyses of school or age differences yielded similar results from measured or model-predicted online FeNO. Either online or offline measurement of exhaled NO and concurrent ambient NO can be useful in field epidemiology. Influence of ambient NO on exhaled NO should be examined carefully, particularly for offline measurements.

A microstructure sensitive study of rolling contact fatigue in bearing steels: A numerical and experimental approach

NASA Astrophysics Data System (ADS)

Pandkar, Anup Surendra

Bearings are an integral part of machine components that transmit rotary power such as cars, motors, engines etc. Safe bearing operation is essential to avoid serious failures and accidents, which necessitates their timely replacement. This calls for an accurate bearing life prediction methods. Based on the Lundberg-Palmgen (LP) model, current life models consistently under predict bearings lives. Improvement in life prediction requires understanding of the bearing failure mechanism i.e. Rolling Contact Fatigue (RCF). The goal of this research is to develop a mechanistic framework required for an improved bearing life prediction model. Such model should account for metal plasticity, influence of microstructural features and cyclically evolving stressstrain fields induced during RCF. To achieve this, elastic-plastic finite element (FE) study is undertaken to investigate the response of M50-NiL bearing steel during RCF. Specifically, a microstructure sensitive study of the influence of non-metallic inclusions on RCF response of bearings is presented. M50-NiL microstructure consists of carbides which are orders of magnitude smaller than bearing dimensions. To account for this size difference, a multi-scale FE modeling approach is employed. The FE results reveal that hard carbide particles act as local stress risers, alter surrounding stressstrain fields and cause micro-scale yielding of steel matrix. Moreover, they introduce a shear stress cycle with non-zero mean stress, which promotes micro-plastic strain accumulation via ratcheting mechanism. Localized ratcheting is primarily responsible for cyclic hardening within the RCF affected region. Such evolution of subsurface hardness can be used to quantify RCF induced damage. To investigate this further, cyclic hardening response of the RCF affected region is simulated. The results show good agreement with the experimental observations. The cyclic stress-strain fields obtained from these simulations and the knowledge of hardness evolution can prove useful for future improvements to life models. The material parameters required for FE simulations are not available for many bearing steels. A novel method is presented to estimate these parameters for M50-NiL using the experimental results. Based on logical assumptions, this method provides meaningful estimates of material parameters. Modeling techniques and conclusions drawn from this research are helpful for improvements in life models.

Trabecular Bone Strength Predictions of HR-pQCT and Individual Trabeculae Segmentation (ITS)-Based Plate and Rod Finite Element Model Discriminate Postmenopausal Vertebral Fractures

PubMed Central

Liu, X. Sherry; Wang, Ji; Zhou, Bin; Stein, Emily; Shi, Xiutao; Adams, Mark; Shane, Elizabeth; Guo, X. Edward

2013-01-01

While high-resolution peripheral quantitative computed tomography (HR-pQCT) has advanced clinical assessment of trabecular bone microstructure, nonlinear microstructural finite element (μFE) prediction of yield strength by HR-pQCT voxel model is impractical for clinical use due to its prohibitively high computational costs. The goal of this study was to develop an efficient HR-pQCT-based plate and rod (PR) modeling technique to fill the unmet clinical need for fast bone strength estimation. By using individual trabecula segmentation (ITS) technique to segment the trabecular structure into individual plates and rods, a patient-specific PR model was implemented by modeling each trabecular plate with multiple shell elements and each rod with a beam element. To validate this modeling technique, predictions by HR-pQCT PR model were compared with those of the registered high resolution μCT voxel model of 19 trabecular sub-volumes from human cadaveric tibiae samples. Both Young’s modulus and yield strength of HR-pQCT PR models strongly correlated with those of μCT voxel models (r2=0.91 and 0.86). Notably, the HR-pQCT PR models achieved major reductions in element number (>40-fold) and CPU time (>1,200-fold). Then, we applied PR model μFE analysis to HR-pQCT images of 60 postmenopausal women with (n=30) and without (n=30) a history of vertebral fracture. HR-pQCT PR model revealed significantly lower Young’s modulus and yield strength at the radius and tibia in fracture subjects compared to controls. Moreover, these mechanical measurements remained significantly lower in fracture subjects at both sites after adjustment for aBMD T-score at the ultradistal radius or total hip. In conclusion, we validated a novel HR-pQCT PR model of human trabecular bone against μCT voxel models and demonstrated its ability to discriminate vertebral fracture status in postmenopausal women. This accurate nonlinear μFE prediction of HR-pQCT PR model, which requires only seconds of desktop computer time, has tremendous promise for clinical assessment of bone strength. PMID:23456922

Hyperlipidemia affects multiscale structure and strength of murine femur.

PubMed

Ascenzi, Maria-Grazia; Lutz, Andre; Du, Xia; Klimecky, Laureen; Kawas, Neal; Hourany, Talia; Jahng, Joelle; Chin, Jesse; Tintut, Yin; Nackenhors, Udo; Keyak, Joyce

2014-07-18

To improve bone strength prediction beyond limitations of assessment founded solely on the bone mineral component, we investigated the effect of hyperlipidemia, present in more than 40% of osteoporotic patients, on multiscale structure of murine bone. Our overarching purpose is to estimate bone strength accurately, to facilitate mitigating fracture morbidity and mortality in patients. Because (i) orientation of collagen type I affects, independently of degree of mineralization, cortical bone׳s micro-structural strength; and, (ii) hyperlipidemia affects collagen orientation and μCT volumetric tissue mineral density (vTMD) in murine cortical bone, we have constructed the first multiscale finite element (mFE), mouse-specific femoral model to study the effect of collagen orientation and vTMD on strength in Ldlr(-/-), a mouse model of hyperlipidemia, and its control wild type, on either high fat diet or normal diet. Each µCT scan-based mFE model included either element-specific elastic orthotropic properties calculated from collagen orientation and vTMD (collagen-density model) by experimentally validated formulation, or usual element-specific elastic isotropic material properties dependent on vTMD-only (density-only model). We found that collagen orientation, assessed by circularly polarized light and confocal microscopies, and vTMD, differed among groups and that microindentation results strongly correlate with elastic modulus of collagen-density models (r(2)=0.85, p=10(-5)). Collagen-density models yielded (1) larger strains, and therefore lower strength, in simulations of 3-point bending and physiological loading; and (2) higher correlation between mFE-predicted strength and 3-point bending experimental strength, than density-only models. This novel method supports ongoing translational research to achieve the as yet elusive goal of accurate bone strength prediction. Copyright © 2014 Elsevier Ltd. All rights reserved.

Modelling human skull growth: a validated computational model

PubMed Central

Marghoub, Arsalan; Johnson, David; Khonsari, Roman H.; Fagan, Michael J.; Moazen, Mehran

2017-01-01

During the first year of life, the brain grows rapidly and the neurocranium increases to about 65% of its adult size. Our understanding of the relationship between the biomechanical forces, especially from the growing brain, the craniofacial soft tissue structures and the individual bone plates of the skull vault is still limited. This basic knowledge could help in the future planning of craniofacial surgical operations. The aim of this study was to develop a validated computational model of skull growth, based on the finite-element (FE) method, to help understand the biomechanics of skull growth. To do this, a two-step validation study was carried out. First, an in vitro physical three-dimensional printed model and an in silico FE model were created from the same micro-CT scan of an infant skull and loaded with forces from the growing brain from zero to two months of age. The results from the in vitro model validated the FE model before it was further developed to expand from 0 to 12 months of age. This second FE model was compared directly with in vivo clinical CT scans of infants without craniofacial conditions (n = 56). The various models were compared in terms of predicted skull width, length and circumference, while the overall shape was quantified using three-dimensional distance plots. Statistical analysis yielded no significant differences between the male skull models. All size measurements from the FE model versus the in vitro physical model were within 5%, with one exception showing a 7.6% difference. The FE model and in vivo data also correlated well, with the largest percentage difference in size being 8.3%. Overall, the FE model results matched well with both the in vitro and in vivo data. With further development and model refinement, this modelling method could be used to assist in preoperative planning of craniofacial surgery procedures and could help to reduce reoperation rates. PMID:28566514

Modelling human skull growth: a validated computational model.

PubMed

Libby, Joseph; Marghoub, Arsalan; Johnson, David; Khonsari, Roman H; Fagan, Michael J; Moazen, Mehran

2017-05-01

During the first year of life, the brain grows rapidly and the neurocranium increases to about 65% of its adult size. Our understanding of the relationship between the biomechanical forces, especially from the growing brain, the craniofacial soft tissue structures and the individual bone plates of the skull vault is still limited. This basic knowledge could help in the future planning of craniofacial surgical operations. The aim of this study was to develop a validated computational model of skull growth, based on the finite-element (FE) method, to help understand the biomechanics of skull growth. To do this, a two-step validation study was carried out. First, an in vitro physical three-dimensional printed model and an in silico FE model were created from the same micro-CT scan of an infant skull and loaded with forces from the growing brain from zero to two months of age. The results from the in vitro model validated the FE model before it was further developed to expand from 0 to 12 months of age. This second FE model was compared directly with in vivo clinical CT scans of infants without craniofacial conditions ( n = 56). The various models were compared in terms of predicted skull width, length and circumference, while the overall shape was quantified using three-dimensional distance plots. Statistical analysis yielded no significant differences between the male skull models. All size measurements from the FE model versus the in vitro physical model were within 5%, with one exception showing a 7.6% difference. The FE model and in vivo data also correlated well, with the largest percentage difference in size being 8.3%. Overall, the FE model results matched well with both the in vitro and in vivo data. With further development and model refinement, this modelling method could be used to assist in preoperative planning of craniofacial surgery procedures and could help to reduce reoperation rates. © 2017 The Author(s).

18O/16O in CO2 evolved from goethite during some unusually rapid solid state α-FeOOH to α-Fe2O3 phase transitions: Test of an exchange model for possible use in oxygen isotope analyses of goethite

NASA Astrophysics Data System (ADS)

Yapp, Crayton J.

2015-12-01

The initial ∼60% of an isothermal vacuum dehydration of goethite can commonly be approximated by first order kinetics. Also, natural goethites contain small amounts of an Fe(CO3)OH component in apparent solid solution. The 18O/16O of CO2 evolved from the Fe(CO3)OH during isothermal vacuum dehydrations is related to the 18O/16O of the goethite by an apparent fractionation factor (αapp) that is, in turn, correlated with a first order rate constant, |m|. A kinetic exchange model predicts that αapp should decrease as |m| increases for a range of |m| that corresponds to relatively slow rates of dehydration. This pattern has been observed in published results. In contrast, for rapid rates of dehydration, αapp is predicted to increase with increasing |m|. Isothermal vacuum dehydrations of two natural goethites had unusually large values of |m| and provided serendipitous tests of this rapid-rate prediction. For these experiments, the measured values of αapp were consistent with patterns of variation predicted by the model. This allowed an estimate of the activation energy (E2) of a model parameter, K2, which is the rate constant for oxygen isotope exchange between CO2 and H2O during the solid-state goethite to hematite phase transition. The estimated value of E2 is only ∼9 kJ/mol. Heterogeneous catalysis tends to decrease the activation energies of gas reactions. Consequently, the inferred value of E2 suggests that goethite and/or hematite catalyze oxygen isotope exchange between CO2 and H2O during the solid-state phase change. Yield, δ13C, and δ18O values are routinely measured for increments of CO2 evolved from the Fe(CO3)OH component during isothermal vacuum dehydration of goethite. Model-predicted values of αapp can be combined with plateau δ18O values of the evolved CO2 to estimate the δ18O of the goethite with a less than optimal, but potentially useful, precision of about ±0.8‰. Therefore, a single analytical procedure (incremental dehydration) applied to one aliquot of a sample could provide not only δ13C and mole fractions (X) of the Fe(CO3)OH component, but also hydrogen yield, δD, and the approximate δ18O value of the goethite. Recovery of multiple types of geochemical data from a single aliquot would be particularly useful if the amount of sample available for analysis were limited. Also, the method could be used to estimate the δ18O value of goethite in mixtures of minerals not amenable to selective dissolution - e.g., goethite admixed with hematite.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Maas, Z. G.; Pilachowski, C. A.; Hinkle, K., E-mail: zmaas@indiana.edu, E-mail: cpilacho@indiana.edu, E-mail: hinkle@noao.edu

Chlorine abundances are reported in 15 evolved giants and 1 M dwarf in the solar neighborhood. The Cl abundance was measured using the vibration-rotation 1-0 P8 line of H{sup 35}Cl at 3.69851 μ m. The high-resolution L -band spectra were observed using the Phoenix infrared spectrometer on the Kitt Peak Mayall 4 m telescope. The average [{sup 35}Cl/Fe] abundance in stars with −0.72 < [Fe/H] < 0.20 is [{sup 35}Cl/Fe] = (−0.10 ± 0.15) dex. The mean difference between the [{sup 35}Cl/Fe] ratios measured in our stars and chemical evolution model values is (0.16 ± 0.15) dex. The [{sup 35}Cl/Ca] ratio has an offset of ∼0.35more » dex above model predictions, suggesting that chemical evolution models are underproducing Cl at the high metallicity range. Abundances of C, N, O, Si, and Ca were also measured in our spectral region and are consistent with F and G dwarfs. The Cl versus O abundances from our sample match Cl abundances measured in planetary nebula and H ii regions. In one star where both H{sup 35}Cl and H{sup 37}Cl could be measured, a {sup 35}Cl/{sup 37}Cl isotope ratio of 2.2 ± 0.4 was found, consistent with values found in the Galactic ISM and predicted chemical evolution models.« less

Lack of synchronization between iron uptake and cell growth leads to iron overload in Saccharomyces cerevisiae during post-exponential growth modes

PubMed Central

Park, Jinkyu; McCormick, Sean P.; Chakrabarti, Mrinmoy; Lindahl, Paul A.

2014-01-01

Fermenting cells growing exponentially on rich (YPAD) medium transitioned to a slow-growing state as glucose levels declined and their metabolism shifted to respiration. During exponential growth, Fe import and cell growth rates were matched, affording an approximately invariant cellular Fe concentration. During the transitionary period, the high-affinity Fe import rate declined slower than the cell growth rate declined, causing Fe to accumulate, initially as FeIII oxyhydroxide nanoparticles but eventually as mitochondrial and vacuolar Fe. Once in slow-growth mode, Fe import and cell growth rates were again matched, and the cellular Fe concentration was again approximately invariant. Fermenting cells grown on minimal medium (MM) grew more slowly during exponential phase and transitioned to a true stationary state as glucose levels declined. The Fe concentration of MM cells that just entered stationary state was similar to that of YPAD cells, but MM cells continued to accumulate Fe in stationary state. Fe initially accumulated as nanoparticles and high-spin FeII species, but vacuolar FeIII also eventually accumulated. Surprisingly, Fe-packed 5-day-old MM cells suffered no more ROS damage than younger cells, suggesting that Fe concentration alone does not accurately predict the extent of ROS damage. The mode and rate of growth at the time of harvesting dramatically affected cellular Fe content. A mathematical model of Fe metabolism in a growing cell was developed. The model included Fe import via a regulated high-affinity pathway and an unregulated low-affinity pathway. Fe import from the cytosol into vacuoles and mitochondria, and nanoparticle formation were also included. The model captured essential trafficking behavior, demonstrating that cells regulate Fe import in accordance with their overall growth rate and that they misregulate Fe import when nanoparticles accumulate. The lack of regulation of Fe in yeast is perhaps unique compared to the tight regulation of other cellular metabolites. This phenomenon likely derives from the unique chemistry associated with Fe nanoparticle formation. PMID:24344915

Response of corrugated fiberboard to moisture flow : a 3-D finite element transient nonlinear analysis

Treesearch

Adeeb A. Rahman; Thomas J. Urbanik; Mustafa Mahamid

2003-01-01

Collapse of fiberboard packaging boxes, in the shipping industry, due to rise in humidity conditions is common and very costly. A 3D FE nonlinear model is developed to predict the moisture flow throughout a corrugated packaging fiberboard sandwich structure. The model predicts how the moisture diffusion will permeate through the layers of a fiberboard (medium and...

Thermodynamic model for solution behavior and solid-liquid equilibrium in Na-Al(III)-Fe(III)-Cr(III)-Cl-H2O system at 25°C

NASA Astrophysics Data System (ADS)

André, Laurent; Christov, Christomir; Lassin, Arnault; Azaroual, Mohamed

2018-03-01

The knowledge of the thermodynamic behavior of multicomponent aqueous electrolyte systems is of main interest in geo-, and environmental-sciences. The main objective of this study is the development of a high accuracy thermodynamic model for solution behavior, and highly soluble M(III)Cl3(s) (M= Al, Fe, Cr) minerals solubility in Na-Al(III)-Cr(III)-Fe(III)-Cl-H2O system at 25°C. Comprehensive thermodynamic models that accurately predict aluminium, chromium and iron aqueous chemistry and M(III) mineral solubilities as a function of pH, solution composition and concentration are critical for understanding many important geochemical and environmental processes involving these metals (e.g., mineral dissolution/alteration, rock formation, changes in rock permeability and fluid flow, soil formation, mass transport, toxic M(III) remediation). Such a model would also have many industrial applications (e.g., aluminium, chromium and iron production, and their corrosion, solve scaling problems in geothermal energy and oil production). Comparisons of solubility and activity calculations with the experimental data in binary and ternary systems indicate that model predictions are within the uncertainty of the data. Limitations of the model due to data insufficiencies are discussed. The solubility modeling approach, implemented to the Pitzer specific interaction equations is employed. The resulting parameterization was developed for the geochemical Pitzer formalism based PHREEQC database.

Effects of Scan Resolutions and Element Sizes on Bovine Vertebral Mechanical Parameters from Quantitative Computed Tomography-Based Finite Element Analysis

PubMed Central

Zhang, Meng; Gao, Jiazi; Huang, Xu; Zhang, Min; Liu, Bei

2017-01-01

Quantitative computed tomography-based finite element analysis (QCT/FEA) has been developed to predict vertebral strength. However, QCT/FEA models may be different with scan resolutions and element sizes. The aim of this study was to explore the effects of scan resolutions and element sizes on QCT/FEA outcomes. Nine bovine vertebral bodies were scanned using the clinical CT scanner and reconstructed from datasets with the two-slice thickness, that is, 0.6 mm (PA resolution) and 1 mm (PB resolution). There were significantly linear correlations between the predicted and measured principal strains (R2 > 0.7, P < 0.0001), and the predicted vertebral strength and stiffness were modestly correlated with the experimental values (R2 > 0.6, P < 0.05). Two different resolutions and six different element sizes were combined in pairs, and finite element (FE) models of bovine vertebral cancellous bones in the 12 cases were obtained. It showed that the mechanical parameters of FE models with the PB resolution were similar to those with the PA resolution. The computational accuracy of FE models with the element sizes of 0.41 × 0.41 × 0.6 mm3 and 0.41 × 0.41 × 1 mm3 was higher by comparing the apparent elastic modulus and yield strength. Therefore, scan resolution and element size should be chosen optimally to improve the accuracy of QCT/FEA. PMID:29065624

Denitrification activity is closely linked to the total ambient Fe concentration in mangrove sediments of Goa, India

NASA Astrophysics Data System (ADS)

Fernandes, Sheryl Oliveira; Gonsalves, Maria-Judith; Michotey, Valérie D.; Bonin, Patricia C.; Loka, A.; Bharathi, P.

2013-10-01

Denitrification activity (DNT) and associated environmental parameters were examined in two mangrove ecosystems of Goa, India - the relatively unimpacted Tuvem and the anthropogenically-influenced Divar. Sampling was carried out at every 2 cm interval within the 0-10 cm depth range to determine (1) seasonal (pre-monsoon, monsoon and post-monsoon) down-core variation in DNT (2) assess the environmental factors influencing the DNT and (3) to build predictive models for benthic DNT. Denitrification generally decreased with depth and showed marked seasonal variation at both the locations. Denitrification peaked during the pre-monsoon occurring at a rate of up to 21.00 ± 12.84 nmol N2O g-1 h-1 within 0-4 cm at both the locations. Further, DNT at pre-monsoon was significantly influenced by Fe content at Tuvem and Divar suggesting Fe-mediated nitrate respiration. The influence of other limiting substrates such as NO3- and NO2- was most important during the monsoon and post-monsoon especially at Divar. The multiple regression models developed could predict 67-98% of the observed variability in DNT through the seasons. About 6-9 environmental variables were required to relatively well-predict DNT in these sediments with the complexity governing DNT decreasing from pre-monsoon to post-monsoon. Our results reveal that seasonal dynamics of DNT in tropical mangrove sediments are closely linked to the total Fe at the prevailing ambient concentration in both the systems.

Metal insulator transition in nickel substituted FeSi

NASA Astrophysics Data System (ADS)

Krishnan, M.; Mishra, Ashish; Singh, Durgesh; Venkatesh, R.; Gangrade, Mohan; Ganesan, V.

2018-04-01

Resistivity of Fe1-xNixSi has been reported. Metal Insulator transition (MIT) is observed in Nickel (Ni) substituted FeSi for x in the range from 2 to 4 percentage. Two Band Model has been employed in order to calculate activation energy and to predict how band structure renormalized with substitution of nickel in FeSi. At sufficient level of nickel concentration an impurity band forms around Fermi level and contributes to the conduction heavily at low temperatures. Concentration around x = 0.04, displays metallic property below ˜ 70 K and is quantitatively similar to systems like Fe1-xTxSi (T = Co, Mn). Metallic component thus derived from Ni substituted FeSi seems to have an unconventional temperature dependence that may be attributed to the onset of departures from Fermi liquid picture.

Numerical Study of Microstructural Evolution During Homogenization of Al-Si-Mg-Fe-Mn Alloys

NASA Astrophysics Data System (ADS)

Priya, Pikee; Johnson, David R.; Krane, Matthew J. M.

2016-09-01

Microstructural evolution during homogenization of Al-Si-Mg-Fe-Mn alloys occurs in two stages at different length scales: while holding at the homogenization temperature (diffusion on the scale of the secondary dendrite arm spacing (SDAS) in micrometers) and during quenching to room temperature (dispersoid precipitation at the nanometer to submicron scale). Here a numerical study estimates microstructural changes during both stages. A diffusion-based model developed to simulate evolution at the SDAS length scale predicts homogenization times and microstructures matching experiments. That model is coupled with a Kampmann Wagner Neumann-based precipitate nucleation and growth model to study the effect of temperature, composition, as-cast microstructure, and cooling rates during posthomogenization quenching on microstructural evolution. A homogenization schedule of 853 K (580 °C) for 8 hours, followed by cooling at 250 K/h, is suggested to optimize microstructures for easier extrusion, consisting of minimal α-Al(FeMn)Si, no β-AlFeSi, and Mg2Si dispersoids <1 μm size.

Effects of the Variation in Brain Tissue Mechanical Properties on the Intracranial Response of a 6-Year-Old Child

PubMed Central

Cui, Shihai; Li, Haiyan; Li, Xiangnan; Ruan, Jesse

2015-01-01

Brain tissue mechanical properties are of importance to investigate child head injury using finite element (FE) method. However, these properties used in child head FE model normally vary in a large range in published literatures because of the insufficient child cadaver experiments. In this work, a head FE model with detailed anatomical structures is developed from the computed tomography (CT) data of a 6-year-old healthy child head. The effects of brain tissue mechanical properties on traumatic brain response are also analyzed by reconstruction of a head impact on engine hood according to Euro-NCAP testing regulation using FE method. The result showed that the variations of brain tissue mechanical parameters in linear viscoelastic constitutive model had different influences on the intracranial response. Furthermore, the opposite trend was obtained in the predicted shear stress and shear strain of brain tissues caused by the variations of mentioned parameters. PMID:26495031

Structural, electronic, magnetic, elastic, and thermal properties of Co-based equiatomic quaternary Heusler alloys

NASA Astrophysics Data System (ADS)

Paudel, Ramesh; Zhu, Jingchuan

2018-05-01

In this research work, we have predicted the physical properties of CoFeZrGe and CoFeZrSb for the first time by utilizing first principle calculations based on density functional theory. The exchange-correlation potentials are treated within the generalized-gradient approximation of Perdew-Burke and Ernzerhof (GGA-PBE). The investigated equilibrium lattice parameters of CoFeCrSi are in agreement with available theoretical data and for CoFeZrZ(Z = Ge,Sb) are 6.0013 and 6.2546 Å respectively. The calculated magnetic moments are 1.01μB /fu , 2μB /fu and 1μB /fu for CoFeZrZ(Z = Ge, Sb and Si) respectively, and agree with the Slater-Pauling rule, Mt =Zt - 24 . The CoFeZrGe, CoFeZrSb and CoFeZrSi composites showed half-metallic behaviour with 100 % spin polarization at equilibrium lattice parameters with band gap of 0.43, 0.70 and 0.59 eV for GGA and an improved band gap of 0.86, 1.01 and 1.08 for GGA + U respectively. Elastic properties are also discussed in this paper and it is found that all the materials are mechanically stable and ductile in nature. The CoFeZrSi alloy is found to be stiffer than CoFeZrZ(Z = Ge and Sb) alloys. The Debye temperatures are predicted by using calculated elastic constants. Moreover, the volume heat capacities (Cv) are investigated by utilizing the quasi-harmonic Debye model.

Modeling aqueous ferrous iron chemistry at low temperatures with application to Mars

USGS Publications Warehouse

Marion, G.M.; Catling, D.C.; Kargel, J.S.

2003-01-01

Major uncertainties exist with respect to the aqueous geochemical evolution of the Martian surface. Considering the prevailing cryogenic climates and the abundance of salts and iron minerals on Mars, any attempt at comprehensive modeling of Martian aqueous chemistry should include iron chemistry and be valid at low temperatures and high solution concentrations. The objectives of this paper were to (1) estimate ferrous iron Pitzer-equation parameters and iron mineral solubility products at low temperatures (from < 0 ??C to 25 ??C), (2) incorporate these parameters and solubility products into the FREZCHEM model, and (3) use the model to simulate the surficial aqueous geochemical evolution of Mars. Ferrous iron Pitzer-equation parameters were derived in this work or taken from the literature. Six new iron minerals [FeCl2??4H2O, FeCl2??6H2O, FeSO4??H2O, FeSO4??7H2O, FeCO3, and Fe(OH)3] were added to the FREZCHEM model bringing the total solid phases to 56. Agreement between model predictions and experimental data are fair to excellent for the ferrous systems: Fe-Cl, Fe-SO4, Fe-HCO3, H-Fe-Cl, and H-Fe-SO4. We quantified a conceptual model for the aqueous geochemical evolution of the Martian surface. The five stages of the conceptual model are: (1) carbonic acid weathering of primary ferromagnesian minerals to form an initial magnesium-iron-bicarbonate-rich solution; (2) evaporation and precipitation of carbonates, including siderite (FeCO3), with evolution of the brine to a concentrated NaCl solution; (3) ferrous/ferric iron oxidation; (4) either evaporation or freezing of the brine to dryness; and (5) surface acidification. What began as a dilute Mg-Fe-HCO3 dominated leachate representing ferromagnesian weathering evolved into an Earth-like seawater composition dominated by NaCl, and finally into a hypersaline Mg-Na-SO4-Cl brine. Weathering appears to have taken place initially under conditions that allowed solution of ferrous iron [low O2(g)], but later caused oxidation of iron [high O2(g)]. Surface acidification and/or sediment burial can account for the minor amounts of Martian surface carbonates. This model rests on a large number of assumptions and is therefore speculative. Nevertheless, the model is consistent with current understanding concerning surficial salts and minerals based on Martian meteorites, Mars lander data, and remotely-sensed spectral analyses. ?? 2003 Elsevier Ltd.

Stretch-dependent changes in surface profiles of the human crystalline lens during accommodation: A finite element study

PubMed Central

Pour, Hooman Mohammad; Kanapathipillai, Sangarapillai; Zarrabi, Khosrow; Manns, Fabrice; Ho, Arthur

2015-01-01

Background A nonlinear isotropic finite element (FE) model of a 29 year old human crystalline lens was constructed to study the effects of various geometrical parameters on lens accommodation. Methods The model simulates dis-accommodation by stretching of the lens and predicts the change in the lens capsule, cortex and nucleus surface profiles at select states of stretching/accommodation. Multiple regression analysis (MRA) is used to develop a stretch-dependent mathematical model relating the lens sagittal height to the radial position of the lens surface as a function of dis-accommodative stretch. A load analysis is performed to compare the FE results to empirical results from lens stretcher studies. Using the predicted geometrical changes, the optical response of the whole eye during accommodation was analysed by ray-tracing. Results Aspects of lens shape change relative to stretch were evaluated including change in diameter (d), central thickness (T) and accommodation (A). Maximum accommodation achieved was 10.29 D. From the MRA, the stretch-dependent mathematical model of the lens shape related lens curvatures as a function of lens ciliary stretch well (maximum mean-square residual error 2.5×10−3 µm, p<0.001). The results are compared with those from in vitro studies. Conclusions The FE and ray-tracing predictions are consistent with EVAS studies in terms of load and power change versus change in thickness. The mathematical stretch-dependent model of accommodation presented may have utility in investigating lens behaviour at states other than the relaxed or fully-accommodated states. PMID:25727940

Computational biomechanics to simulate the femoropopliteal intersection during knee flexion: a preliminary study.

PubMed

Diehm, Nicolas; Sin, Sangmun; Hoppe, Hanno; Baumgartner, Iris; Büchler, Philippe

2011-06-01

To assess if finite element (FE) models can be used to predict deformation of the femoropopliteal segment during knee flexion. Magnetic resonance angiography (MRA) images were acquired on the lower limbs of 8 healthy volunteers (5 men; mean age 28 ± 4 years). Images were taken in 2 natural positions, with the lower limb fully extended and with the knee bent at ~ 40°. Patient-specific FE models were developed and used to simulate the experimental situation. The displacements of the artery during knee bending as predicted by the numerical model were compared to the corresponding positions measured on the MRA images. The numerical predictions showed a good overall agreement between the calculated displacements of the motion measures from MRA images. The average position error comparing the calculated vs. actual displacements of the femoropopliteal intersection measured on the MRA was 8 ± 4 mm. Two of the 8 subjects showed large prediction errors (average 13 ± 5 mm); these 2 volunteers were the tallest subjects involved in the study and had a low body mass index (20.5 kg/m²). The present computational model is able to capture the gross mechanical environment of the femoropopliteal intersection during knee bending and provide a better understanding of the complex biomechanical behavior. However, results suggest that patient-specific mechanical properties and detailed muscle modeling are required to provide accurate patient-specific numerical predictions of arterial displacement. Further adaptation of this model is expected to provide an improved ability to predict the multiaxial deformation of this arterial segment during leg movements and to optimize future stent designs.

Modelling crystal plasticity by 3D dislocation dynamics and the finite element method: The Discrete-Continuous Model revisited

NASA Astrophysics Data System (ADS)

Vattré, A.; Devincre, B.; Feyel, F.; Gatti, R.; Groh, S.; Jamond, O.; Roos, A.

2014-02-01

A unified model coupling 3D dislocation dynamics (DD) simulations with the finite element (FE) method is revisited. The so-called Discrete-Continuous Model (DCM) aims to predict plastic flow at the (sub-)micron length scale of materials with complex boundary conditions. The evolution of the dislocation microstructure and the short-range dislocation-dislocation interactions are calculated with a DD code. The long-range mechanical fields due to the dislocations are calculated by a FE code, taking into account the boundary conditions. The coupling procedure is based on eigenstrain theory, and the precise manner in which the plastic slip, i.e. the dislocation glide as calculated by the DD code, is transferred to the integration points of the FE mesh is described in full detail. Several test cases are presented, and the DCM is applied to plastic flow in a single-crystal Nickel-based superalloy.

The Use of a Vehicle Acceleration Exposure Limit Model and a Finite Element Crash Test Dummy Model to Evaluate the Risk of Injuries During Orion Crew Module Landings

NASA Technical Reports Server (NTRS)

Lawrence, Charles; Fasanella, Edwin L.; Tabiei, Ala; Brinkley, James W.; Shemwell, David M.

2008-01-01

A review of astronaut whole body impact tolerance is discussed for land or water landings of the next generation manned space capsule named Orion. LS-DYNA simulations of Orion capsule landings are performed to produce a low, moderate, and high probability of injury. The paper evaluates finite element (FE) seat and occupant simulations for assessing injury risk for the Orion crew and compares these simulations to whole body injury models commonly referred to as the Brinkley criteria. The FE seat and crash dummy models allow for varying the occupant restraint systems, cushion materials, side constraints, flailing of limbs, and detailed seat/occupant interactions to minimize landing injuries to the crew. The FE crash test dummies used in conjunction with the Brinkley criteria provides a useful set of tools for predicting potential crew injuries during vehicle landings.

Prediction of moment-rotation characteristic of top- and seat-angle bolted connection incorporating prying action

NASA Astrophysics Data System (ADS)

Ahmed, Ali

2017-03-01

Finite element (FE) analyses were performed to explore the prying influence on moment-rotation behaviour and to locate yielding zones of top- and seat-angle connections in author's past research studies. The results of those FE analyses with experimental failure strategies of the connections were used to develop failure mechanisms of top- and seat-angle connections in the present study. Then a formulation was developed based on three simple failure mechanisms considering bending and shear deformations, effects of prying action on the top angle and stiffness of the tension bolts to estimate rationally the ultimate moment M u of the connection, which is a vital parameter of the proposed four-parameter power model. Applicability of the proposed formulation is assessed by comparing moment-rotation ( M- θ r ) curves and ultimate moment capacities with those measured by experiments and estimated by FE analyses and three-parameter power model. This study shows that proposed formulation and Kishi-Chen's method both achieved close approximation driving M- θ r curves of all given connections except a few cases of Kishi-Chen model, and M u estimated by the proposed formulation is more rational than that predicted by Kishi-Chen's method.

Predicting the constitutive behavior of semi-solids via a direct finite element simulation: application to AA5182

NASA Astrophysics Data System (ADS)

Phillion, A. B.; Cockcroft, S. L.; Lee, P. D.

2009-07-01

The methodology of direct finite element (FE) simulation was used to predict the semi-solid constitutive behavior of an industrially important aluminum-magnesium alloy, AA5182. Model microstructures were generated that detail key features of the as-cast semi-solid: equiaxed-globular grains of random size and shape, interconnected liquid films, and pores at the triple-junctions. Based on the results of over fifty different simulations, a model-based constitutive relationship which includes the effects of the key microstructure features—fraction solid, grain size and fraction porosity—was derived using regression analysis. This novel constitutive equation was then validated via comparison with both the FE simulations and experimental stress/strain data. Such an equation can now be used to incorporate the effects of microstructure on the bulk semi-solid flow stress within a macro- scale process model.

Evaluating remedial alternatives for an acid mine drainage stream: A model post audit

USGS Publications Warehouse

Runkel, Robert L.; Kimball, Briant A.; Walton-Day, Katherine; Verplanck, Philip L.; Broshears, Robert E.

2012-01-01

A post audit for a reactive transport model used to evaluate acid mine drainage treatment systems is presented herein. The post audit is based on a paired synoptic approach in which hydrogeochemical data are collected at low (existing conditions) and elevated (following treatment) pH. Data obtained under existing, low-pH conditions are used for calibration, and the resultant model is used to predict metal concentrations observed following treatment. Predictions for Al, As, Fe, H+, and Pb accurately reproduce the observed reduction in dissolved concentrations afforded by the treatment system, and the information provided in regard to standard attainment is also accurate (predictions correctly indicate attainment or nonattainment of water quality standards for 19 of 25 cases). Errors associated with Cd, Cu, and Zn are attributed to misspecification of sorbent mass (precipitated Fe). In addition to these specific results, the post audit provides insight in regard to calibration and sensitivity analysis that is contrary to conventional wisdom. Steps taken during the calibration process to improve simulations of As sorption were ultimately detrimental to the predictive results, for example, and the sensitivity analysis failed to bracket observed metal concentrations.

Evaluating remedial alternatives for an acid mine drainage stream: a model post audit.

PubMed

Runkel, Robert L; Kimball, Briant A; Walton-Day, Katherine; Verplanck, Philip L; Broshears, Robert E

2012-01-03

A post audit for a reactive transport model used to evaluate acid mine drainage treatment systems is presented herein. The post audit is based on a paired synoptic approach in which hydrogeochemical data are collected at low (existing conditions) and elevated (following treatment) pH. Data obtained under existing, low-pH conditions are used for calibration, and the resultant model is used to predict metal concentrations observed following treatment. Predictions for Al, As, Fe, H(+), and Pb accurately reproduce the observed reduction in dissolved concentrations afforded by the treatment system, and the information provided in regard to standard attainment is also accurate (predictions correctly indicate attainment or nonattainment of water quality standards for 19 of 25 cases). Errors associated with Cd, Cu, and Zn are attributed to misspecification of sorbent mass (precipitated Fe). In addition to these specific results, the post audit provides insight in regard to calibration and sensitivity analysis that is contrary to conventional wisdom. Steps taken during the calibration process to improve simulations of As sorption were ultimately detrimental to the predictive results, for example, and the sensitivity analysis failed to bracket observed metal concentrations.

Development of a 3D finite element acoustic model to predict the sound reduction index of stud based double-leaf walls

NASA Astrophysics Data System (ADS)

Arjunan, A.; Wang, C. J.; Yahiaoui, K.; Mynors, D. J.; Morgan, T.; Nguyen, V. B.; English, M.

2014-11-01

Building standards incorporating quantitative acoustical criteria to ensure adequate sound insulation are now being implemented. Engineers are making great efforts to design acoustically efficient double-wall structures. Accordingly, efficient simulation models to predict the acoustic insulation of double-leaf wall structures are needed. This paper presents the development of a numerical tool that can predict the frequency dependent sound reduction index R of stud based double-leaf walls at one-third-octave band frequency range. A fully vibro-acoustic 3D model consisting of two rooms partitioned using a double-leaf wall, considering the structure and acoustic fluid coupling incorporating the existing fluid and structural solvers are presented. The validity of the finite element (FE) model is assessed by comparison with experimental test results carried out in a certified laboratory. Accurate representation of the structural damping matrix to effectively predict the R values are studied. The possibilities of minimising the simulation time using a frequency dependent mesh model was also investigated. The FEA model presented in this work is capable of predicting the weighted sound reduction index Rw along with A-weighted pink noise C and A-weighted urban noise Ctr within an error of 1 dB. The model developed can also be used to analyse the acoustically induced frequency dependent geometrical behaviour of the double-leaf wall components to optimise them for best acoustic performance. The FE modelling procedure reported in this paper can be extended to other building components undergoing fluid-structure interaction (FSI) to evaluate their acoustic insulation.

Oxygen fugacity profile of the oceanic upper mantle and the depth of redox melting beneath ridges

NASA Astrophysics Data System (ADS)

Davis, F. A.; Cottrell, E.

2014-12-01

Oxygen fugacity (fO2) of a mantle mineral assemblage, controlled primarily by Fe redox chemistry, sets the depth of the diamond to carbonated melt reaction (DCO3). Near-surface fO2 recorded by primitive MORB glasses and abyssal peridotites anchor the fO2 profile of the mantle at depth. If the fO2-depth relationship of the mantle is known, then the depth of the DCO3 can be predicted. Alternatively, if the DCO3 can be detected geophysically, then its depth can be used to infer physical and chemical characteristics of upwelling mantle. We present an expanded version of a model of the fO2-depth profile of adiabatically upwelling mantle first presented by Stagno et al. (2013), kindly provided by D. Frost. The model uses a chemical mass balance and empirical fits to experimental data to calculate compositions and modes of mantle minerals at specified P, T, and bulk Fe3+/ƩFe. We added P and T dependences to the partitioning of Al and Ca to better simulate the mineralogical changes in peridotite at depth and included majorite component in garnet to increase the depth range of the model. We calculate fO2 from the mineral assemblages using the grt-ol-opx oxybarometer (Stagno et al., 2013). The onset of carbonated melting occurs at the intersection of a Fe3+/ƩFe isopleth with the DCO3. Upwelling mantle is tied to the DCO3 until all native C is oxidized to form carbonated melts by reduction of Fe3+ to Fe2+. The depth of intersection of a parcel of mantle with the DCO3 is a function of bulk Fe3+/ƩFe, potential temperature, and bulk composition. We predict that fertile mantle (PUM) along a 1400 °C adiabat, with 50 ppm bulk C, and Fe3+/ƩFe = 0.05 after C oxidation begins redox melting at a depth of 250 km. The model contextualizes observations of MORB redox chemistry. Because fertile peridotite is richer in Al2O3, the Fe2O3-bearing components of garnet are diluted leading to lower fO2 at a given depth compared to refractory mantle under the same conditions. This may indicate that the negativecorrelation observed between enrichment and fO2 at ridges (Cottrell and Kelley, 2013) is a consequence of the increased fertility of remixing recycled crust into the mantle. Addition of reduced C to the mantle during subduction can also explain this observation. Geophysical detection of the depth of the DCO3 may resolve these hypotheses.

The Analysis of Adhesively Bonded Advanced Composite Joints Using Joint Finite Elements

NASA Technical Reports Server (NTRS)

Stapleton, Scott E.; Waas, Anthony M.

2012-01-01

The design and sizing of adhesively bonded joints has always been a major bottleneck in the design of composite vehicles. Dense finite element (FE) meshes are required to capture the full behavior of a joint numerically, but these dense meshes are impractical in vehicle-scale models where a course mesh is more desirable to make quick assessments and comparisons of different joint geometries. Analytical models are often helpful in sizing, but difficulties arise in coupling these models with full-vehicle FE models. Therefore, a joint FE was created which can be used within structural FE models to make quick assessments of bonded composite joints. The shape functions of the joint FE were found by solving the governing equations for a structural model for a joint. By analytically determining the shape functions of the joint FE, the complex joint behavior can be captured with very few elements. This joint FE was modified and used to consider adhesives with functionally graded material properties to reduce the peel stress concentrations located near adherend discontinuities. Several practical concerns impede the actual use of such adhesives. These include increased manufacturing complications, alterations to the grading due to adhesive flow during manufacturing, and whether changing the loading conditions significantly impact the effectiveness of the grading. An analytical study is conducted to address these three concerns. Furthermore, proof-of-concept testing is conducted to show the potential advantages of functionally graded adhesives. In this study, grading is achieved by strategically placing glass beads within the adhesive layer at different densities along the joint. Furthermore, the capability to model non-linear adhesive constitutive behavior with large rotations was developed, and progressive failure of the adhesive was modeled by re-meshing the joint as the adhesive fails. Results predicted using the joint FE was compared with experimental results for various joint configurations, including double cantilever beam and single lap joints.

Modeling the Flow Behavior, Recrystallization, and Crystallographic Texture in Hot-Deformed Fe-30 Wt Pct Ni Austenite

NASA Astrophysics Data System (ADS)

Abbod, M. F.; Sellars, C. M.; Cizek, P.; Linkens, D. A.; Mahfouf, M.

2007-10-01

The present work describes a hybrid modeling approach developed for predicting the flow behavior, recrystallization characteristics, and crystallographic texture evolution in a Fe-30 wt pct Ni austenitic model alloy subjected to hot plane strain compression. A series of compression tests were performed at temperatures between 850 °C and 1050 °C and strain rates between 0.1 and 10 s-1. The evolution of grain structure, crystallographic texture, and dislocation substructure was characterized in detail for a deformation temperature of 950 °C and strain rates of 0.1 and 10 s-1, using electron backscatter diffraction and transmission electron microscopy. The hybrid modeling method utilizes a combination of empirical, physically-based, and neuro-fuzzy models. The flow stress is described as a function of the applied variables of strain rate and temperature using an empirical model. The recrystallization behavior is predicted from the measured microstructural state variables of internal dislocation density, subgrain size, and misorientation between subgrains using a physically-based model. The texture evolution is modeled using artificial neural networks.

Convergence and stress analysis of the homogeneous structure of human femur bone during standing up condition

NASA Astrophysics Data System (ADS)

Izzawati, B.; Daud, R.; Afendi, M.; Majid, M. S. Abdul; Zain, N. A. M.

2017-09-01

Finite element models have been widely used to quantify the stress analysis and to predict the bone fractures of the human body. The present study highlights on the stress analysis of the homogeneous structure of human femur bone during standing up condition. The main objective of this study is to evaluate and understand the biomechanics for human femur bone and to prepare orthotropic homogeneous material models used for FE analysis of the global proximal femur. Thus, it is necessary to investigate critical stress on the human femur bone for future study on implantation of internal fixator and external fixator. The implication possibility to create a valid FE model by simply comparing the FE results with the actual biomechanics structures. Thus, a convergence test was performed by FE model of the femur and the stress analysis based on the actual biomechanics of the human femur bone. An increment of critical stress shows in the femur shaft as the increasing of load on the femoral head and decreasing the pulling force at greater trochanter.

Fixation and detachment of superior and anterior malleolar ligaments in human middle ear: Experiment and modeling

PubMed Central

Dai, Chenkai; Cheng, Tao; Wood, Mark W.; Gan, Rong Z.

2007-01-01

The aim of this study is to investigate the function of the superior malleolar ligament (SML) and the anterior malleolar ligament (AML) in human middle ear for sound transmission through simulations of fixation and detachment of these ligaments in human temporal bones and a finite element (FE) ear model. Two laser vibrometers were used to measure the vibrations of the tympanic membrane (TM) and stapes footplate. A 3-D FE ear model was used to predict the transfer function of the middle ear with ligament fixation and detachment. The results demonstrate that fixations and detachments of the SML and AML had different effects on TM and stapes footplate movements. Fixation of the SML resulted in a reduction of displacement of the TM (umbo) and the footplate at low frequencies (f < 1000 Hz), but also caused a shift of displacement peak to higher frequencies. Fixation of both SML and AML caused a reduction of 15 dB at umbo or stapes at low frequencies. Detachment of the SML had almost no effect on TM and footplate mobility, but AML detachment had a minor effect on TM and footplate movement. The FE model was able to predict the effects of SML and AML fixation and detachment. PMID:17517484

Verification of predicted specimen-specific natural and implanted patellofemoral kinematics during simulated deep knee bend.

PubMed

Baldwin, Mark A; Clary, Chadd; Maletsky, Lorin P; Rullkoetter, Paul J

2009-10-16

Verified computational models represent an efficient method for studying the relationship between articular geometry, soft-tissue constraint, and patellofemoral (PF) mechanics. The current study was performed to evaluate an explicit finite element (FE) modeling approach for predicting PF kinematics in the natural and implanted knee. Experimental three-dimensional kinematic data were collected on four healthy cadaver specimens in their natural state and after total knee replacement in the Kansas knee simulator during a simulated deep knee bend activity. Specimen-specific FE models were created from medical images and CAD implant geometry, and included soft-tissue structures representing medial-lateral PF ligaments and the quadriceps tendon. Measured quadriceps loads and prescribed tibiofemoral kinematics were used to predict dynamic kinematics of an isolated PF joint between 10 degrees and 110 degrees femoral flexion. Model sensitivity analyses were performed to determine the effect of rigid or deformable patellar representations and perturbed PF ligament mechanical properties (pre-tension and stiffness) on model predictions and computational efficiency. Predicted PF kinematics from the deformable analyses showed average root mean square (RMS) differences for the natural and implanted states of less than 3.1 degrees and 1.7 mm for all rotations and translations. Kinematic predictions with rigid bodies increased average RMS values slightly to 3.7 degrees and 1.9 mm with a five-fold decrease in computational time. Two-fold increases and decreases in PF ligament initial strain and linear stiffness were found to most adversely affect kinematic predictions for flexion, internal-external tilt and inferior-superior translation in both natural and implanted states. The verified models could be used to further investigate the effects of component alignment or soft-tissue variability on natural and implant PF mechanics.

Effects of Fe nanoparticles on bacterial growth and biosurfactant production

NASA Astrophysics Data System (ADS)

Liu, Jia; Vipulanandan, Cumaraswamy; Cooper, Tim F.; Vipulanandan, Geethanjali

2013-01-01

Environmental conditions can have a major impact on bacterial growth and production of secondary products. In this study, the effect of different concentrations of Fe nanoparticles on the growth of Serratia sp. and on its production of a specific biosurfactant was investigated. The Fe nanoparticles were produced using the foam method, and the needle-shaped nanoparticles were about 30 nm in diameter. It was found that Fe nanoparticles can have either a positive or a negative impact on the bacterial growth and biosurfactant production, depending on their concentration. At 1 mg/L of Fe nanoparticle concentration the bacterial growth increased by 57 % and biosurfactant production increased by 63 %. When the Fe nanoparticle concentration was increased to 1 g/L, the bacterial growth decreased by 77 % and biosurfactant activity was undetectable. The biosurfactant itself was not directly affected by Fe nanoparticles over the range of concentrations studied, indicating that the observed changes in biosurfactant activity resulted indirectly from the effect of nanoparticles on the bacteria. These negative effects with nanoparticle exposures were temporary, demonstrated by the restoration of biosurfactant activity when the bacteria initially exposed to Fe nanoparticles were allowed to regrow in the absence of nanoparticles. Finally, the kinetics of bacterial growth and biosurfactant production were modeled. The model's predictions agreed with the experimental results.

Intrinsic properties and strengthening mechanism of monocrystalline Ni-containing ternary concentrated solid solutions

DOE PAGES

Jin, K.; Gao, Y. F.; Bei, H.

2017-04-07

Ternary single-phase concentrated solid solution alloys (SP-CSAs), so-called "medium entropy alloys", not only possess notable mechanical and physical properties but also form a model system linking the relatively simple binary alloys to the complex high entropy alloys. Our knowledge of their intrinsic properties is vital to understand the material behavior and to prompt future applications. To this end, three model alloys NiCoFe, NiCoCr, and NiFe-20Cr have been selected and grown as single crystals. We measured their elastic constants using an ultrasonic method, and several key materials properties, such as shear modulus, bulk modulus, elastic anisotropy, and Debye temperatures have beenmore » derived. Furthermore, nanoindentation tests have been performed on these three alloys together with Ni, NiCo and NiFe on their (100) surface, to investigate the strengthening mechanisms. NiCoCr has the highest hardness, NiFe, NiCoFe and NiFe-20Cr share a similar hardness that is apparently lower than NiCoCr; NiCo has the lowest hardness in the alloys, which is similar to elemental Ni. The Labusch-type solid solution model has been applied to interpret the nanoindentation data, with two approaches used to calculate the lattice mismatch. Finally, by adopting an interatomic spacing matrix method, the Labusch model can reasonably predict the hardening effects for the whole set of materials.« less

A combined APT and SANS investigation of α' phase precipitation in neutron-irradiated model FeCrAl alloys

DOE PAGES

Briggs, Samuel A.; Edmondson, Philip D.; Littrell, Kenneth C.; ...

2017-03-01

Here, FeCrAl alloys are currently under consideration for accident-tolerant fuel cladding applications in light water reactors owing to their superior high-temperature oxidation and corrosion resistance compared to the Zr-based alloys currently employed. However, their performance could be limited by precipitation of a Cr-rich α' phase that tends to embrittle high-Cr ferritic Fe-based alloys. In this study, four FeCrAl model alloys with 10–18 at.% Cr and 5.8–9.3 at.% Al were neutron-irradiated to nominal damage doses up to 7.0 displacements per atom at a target temperature of 320 °C. Small angle neutron scattering techniques were coupled with atom probe tomography to assessmore » the composition and morphology of the resulting α' precipitates. It was demonstrated that Al additions partially destabilize the α' phase, generally resulting in precipitates with lower Cr contents when compared with binary Fe-Cr systems. The precipitate morphology evolution with dose exhibited a transient coarsening regime akin to previously observed behavior in aged Fe-Cr alloys. Similar behavior to predictions of the LSW/UOKV models suggests that α' precipitation in irradiated FeCrAl is a diffusion-limited process with coarsening mechanisms similar to those in thermally aged high-Cr ferritic alloys.« less

A finite element-based machine learning approach for modeling the mechanical behavior of the breast tissues under compression in real-time.

PubMed

Martínez-Martínez, F; Rupérez-Moreno, M J; Martínez-Sober, M; Solves-Llorens, J A; Lorente, D; Serrano-López, A J; Martínez-Sanchis, S; Monserrat, C; Martín-Guerrero, J D

2017-11-01

This work presents a data-driven method to simulate, in real-time, the biomechanical behavior of the breast tissues in some image-guided interventions such as biopsies or radiotherapy dose delivery as well as to speed up multimodal registration algorithms. Ten real breasts were used for this work. Their deformation due to the displacement of two compression plates was simulated off-line using the finite element (FE) method. Three machine learning models were trained with the data from those simulations. Then, they were used to predict in real-time the deformation of the breast tissues during the compression. The models were a decision tree and two tree-based ensemble methods (extremely randomized trees and random forest). Two different experimental setups were designed to validate and study the performance of these models under different conditions. The mean 3D Euclidean distance between nodes predicted by the models and those extracted from the FE simulations was calculated to assess the performance of the models in the validation set. The experiments proved that extremely randomized trees performed better than the other two models. The mean error committed by the three models in the prediction of the nodal displacements was under 2 mm, a threshold usually set for clinical applications. The time needed for breast compression prediction is sufficiently short to allow its use in real-time (<0.2 s). Copyright © 2017 Elsevier Ltd. All rights reserved.

A finite element model of the foot and ankle for automotive impact applications.

PubMed

Shin, Jaeho; Yue, Neng; Untaroiu, Costin D

2012-12-01

A finite element (FE) model of the foot and leg was developed to improve understanding of injury mechanisms of the ankle and subtalar joints during vehicle collisions and to aid in the design of injury countermeasures. The FE model was developed based on the reconstructed geometry of a male volunteer close to the anthropometry of a 50th percentile male and a commercial anatomical database. While the forefoot bones were defined as rigid bodies connected by ligament models, the surrounding bones of the ankle and subtalar joints and the leg bones were modeled as deformable structures. The material and structural properties were selected based on a synthesis of current knowledge of the constitutive models for each tissue. The whole foot and leg model was validated in different loading conditions including forefoot impact, axial rotation, dorsiflexion, and combined loadings. Overall results obtained in the model validation indicated improved biofidelity relative to previous FE models. The developed model was used to investigate the injury tolerance of the ankle joint under brake pedal loading for internally and externally rotated feet. Ligament failures were predicted as the main source of injury in this loading condition. A 12% variation of failure moment was observed in the range of axial foot rotations (±15°). The most vulnerable position was the internally rotated (15°) posture among three different foot positions. Furthermore, the present foot and ankle model will be coupled together with other body region FE models into the state-of-art human FE model to be used in the field of automotive safety.

Goethite surface reactivity: III. Unifying arsenate adsorption behavior through a variable crystal face - Site density model

NASA Astrophysics Data System (ADS)

Salazar-Camacho, Carlos; Villalobos, Mario

2010-04-01

We developed a model that describes quantitatively the arsenate adsorption behavior for any goethite preparation as a function of pH and ionic strength, by using one basic surface arsenate stoichiometry, with two affinity constants. The model combines a face distribution-crystallographic site density model for goethite with tenets of the Triple Layer and CD-MUSIC surface complexation models, and is self-consistent with its adsorption behavior towards protons, electrolytes, and other ions investigated previously. Five different systems of published arsenate adsorption data were used to calibrate the model spanning a wide range of chemical conditions, which included adsorption isotherms at different pH values, and adsorption pH-edges at different As(V) loadings, both at different ionic strengths and background electrolytes. Four additional goethite-arsenate systems reported with limited characterization and adsorption data were accurately described by the model developed. The adsorption reaction proposed is: lbond2 FeOH +lbond2 SOH +AsO43-+H→lbond2 FeOAsO3[2-]…SOH+HO where lbond2 SOH is an adjacent surface site to lbond2 FeOH; with log K = 21.6 ± 0.7 when lbond2 SOH is another lbond2 FeOH, and log K = 18.75 ± 0.9, when lbond2 SOH is lbond2 Fe 2OH. An additional small contribution of a protonated complex was required to describe data at low pH and very high arsenate loadings. The model considered goethites above 80 m 2/g as ideally composed of 70% face (1 0 1) and 30% face (0 0 1), resulting in a site density for lbond2 FeOH and for lbond2 Fe 3OH of 3.125/nm 2 each. Below 80 m 2/g surface capacity increases progressively with decreasing area, which was modeled by considering a progressively increasing proportion of faces (0 1 0)/(1 0 1), because face (0 1 0) shows a much higher site density of lbond2 FeOH groups. Computation of the specific proportion of faces, and thus of the site densities for the three types of crystallographic surface groups present in goethite, may be performed for each preparation either by experimental determination of site saturation by an index ion (e.g., chromate), or by achieving congruency of proton adsorption data with those of ideal goethites when plotted as percentage of proton-reactive ( lbond2 FeOH + lbond2 Fe 3OH) sites occupied. The surface arsenate complexes proposed additionally explained: (1) the higher affinity of goethite for As(V) than for Cr(VI) at high pH, and thus the gentle slope of the arsenate pH adsorption edges; and (2) the lower adsorption capacity for As(V) than for Cr(VI) at low pH on low-surface area goethites, through incomplete lbond2 FeOH site occupancy of As(V). The model is very promising as a practical means of predicting the adsorption behavior of arsenate on any goethite preparation, and may extend to predictive capabilities for adsorption behavior of many other relevant oxyanions, as well as for explaining differences in ligand-promoted surface transformation processes on goethite as a function of particle size.

Semi-empirical long-term cycle life model coupled with an electrolyte depletion function for large-format graphite/LiFePO4 lithium-ion batteries

NASA Astrophysics Data System (ADS)

Park, Joonam; Appiah, Williams Agyei; Byun, Seoungwoo; Jin, Dahee; Ryou, Myung-Hyun; Lee, Yong Min

2017-10-01

To overcome the limitation of simple empirical cycle life models based on only equivalent circuits, we attempt to couple a conventional empirical capacity loss model with Newman's porous composite electrode model, which contains both electrochemical reaction kinetics and material/charge balances. In addition, an electrolyte depletion function is newly introduced to simulate a sudden capacity drop at the end of cycling, which is frequently observed in real lithium-ion batteries (LIBs). When simulated electrochemical properties are compared with experimental data obtained with 20 Ah-level graphite/LiFePO4 LIB cells, our semi-empirical model is sufficiently accurate to predict a voltage profile having a low standard deviation of 0.0035 V, even at 5C. Additionally, our model can provide broad cycle life color maps under different c-rate and depth-of-discharge operating conditions. Thus, this semi-empirical model with an electrolyte depletion function will be a promising platform to predict long-term cycle lives of large-format LIB cells under various operating conditions.

Characteristics of the Freshwater Cyanobacterium Microcystis aeruginosa Grown in Iron-Limited Continuous Culture

PubMed Central

Dang, T. C.; Fujii, M.; Rose, A. L.; Bligh, M.

2012-01-01

A continuous culturing system (chemostat) made of metal-free materials was successfully developed and used to maintain Fe-limited cultures of Microcystis aeruginosa PCC7806 at nanomolar iron (Fe) concentrations (20 to 50 nM total Fe). EDTA was used to maintain Fe in solution, with bioavailable Fe controlled by absorption of light by the ferric EDTA complex and resultant reduction of Fe(III) to Fe(II). A kinetic model describing Fe transformations and biological uptake was applied to determine the biologically available form of Fe (i.e., unchelated ferrous iron) that is produced by photoreductive dissociation of the ferric EDTA complex. Prediction by chemostat theory modified to account for the light-mediated formation of bioavailable Fe rather than total Fe was in good agreement with growth characteristics of M. aeruginosa under Fe limitation. The cellular Fe quota increased with increasing dilution rates in a manner consistent with the Droop theory. Short-term Fe uptake assays using cells maintained at steady state indicated that M. aeruginosa cells vary their maximum Fe uptake rate (ρmax) depending on the degree of Fe stress. The rate of Fe uptake was lower for cells grown under conditions of lower Fe availability (i.e., lower dilution rate), suggesting that cells in the continuous cultures adjusted to Fe limitation by decreasing ρmax while maintaining a constant affinity for Fe. PMID:22210212

Fe-Al interface intermixing and the role of Ti, V, and Zr as a stabilizing interlayer at the interface

NASA Astrophysics Data System (ADS)

Priyantha, W.; Smith, R. J.; Chen, H.; Kopczyk, M.; Lerch, M.; Key, C.; Nachimuthu, P.; Jiang, W.

2009-03-01

Fe-Al bilayer interfaces with and without interface stabilizing layers (Ti, V, Zr) were fabricated using dc magnetron sputtering. Intermixing layer thickness and the effectiveness of the stabilizing layer (Ti, V, Zr) at the interface were studied using Rutherford backscattering spectrometry (RBS) and x-ray reflectometry (XRR). The result for the intermixing thickness of the AlFe layer is always higher when Fe is deposited on Al as compared to when Al is deposited on Fe. By comparing measurements with computer simulations, the thicknesses of the AlFe layers were determined to be 20.6 Å and 41.1 Å for Al/Fe and Fe/Al bilayer systems, respectively. The introduction of Ti and V stabilizing layers at the Fe-Al interface reduced the amount of intermixing between Al and Fe, consistent with the predictions of model calculations. The Zr interlayer, however, was ineffective in stabilizing the Fe-Al interface in spite of the chemical similarities between Ti and Zr. In addition, analysis suggests that the Ti interlayer is not effective in stabilizing the Fe-Al interface when the Ti interlayer is extremely thin (˜3 Å) for these sputtered metallic films.

VTST/MT studies of the catalytic mechanism of C-H activation by transition metal complexes with [Cu2(μ-O2)], [Fe2(μ-O2)] and Fe(IV)-O cores based on DFT potential energy surfaces.

PubMed

Kim, Yongho; Mai, Binh Khanh; Park, Sumin

2017-04-01

High-valent Cu and Fe species, which are generated from dioxygen activation in metalloenzymes, carry out the functionalization of strong C-H bonds. Understanding the atomic details of the catalytic mechanism has long been one of the main objectives of bioinorganic chemistry. Large H/D kinetic isotope effects (KIEs) were observed in the C-H activation by high-valent non-heme Cu or Fe complexes in enzymes and their synthetic models. The H/D KIE depends significantly on the transition state properties, such as structure, energies, frequencies, and shape of the potential energy surface, when the tunneling effect is large. Therefore, theoretical predictions of kinetic parameters such as rate constants and KIEs can provide a reliable link between atomic-level quantum mechanical mechanisms and experiments. The accurate prediction of the tunneling effect is essential to reproduce the kinetic parameters. The rate constants and HD/KIE have been calculated using the variational transition-state theory including multidimensional tunneling based on DFT potential energy surfaces along the reaction coordinate. Excellent agreement was observed between the predicted and experimental results, which assures the validity of the DFT potential energy surfaces and, therefore, the proposed atomic-level mechanisms. The [Cu 2 (μ-O) 2 ], [Fe 2 (μ-O) 2 ], and Fe(IV)-oxo species were employed for C-H activation, and their role as catalysts was discussed at an atomic level.

Stress Mapping in Glass-to-Metal Seals using Indentation Crack Lengths.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Strong, Kevin; Buchheit, Thomas E.; Diebold, Thomas Wayne

Predicting the residual stress which develops during fabrication of a glass-to-metal compression seal requires material models that can accurately predict the effects of processing on the sealing glass. Validation of the predictions requires measurements on representative test geometries to accurately capture the interaction between the seal materials during a processing cycle required to form the seal, which consists of a temperature excursion through the glass transition temperature of the sealing glass. To this end, a concentric seal test geometry, referred to as a short cylinder seal, consisting of a stainless steel shell enveloping a commercial sealing glass disk has beenmore » designed, fabricated, and characterized as a model validation test geometry. To obtain data to test/validate finite element (FE) stress model predictions of this geometry, spatially-resolved residual stress was calculated from the measured lengths of the cracks emanating from radially positioned Vickers indents in the glass disk portion of the seal. The indentation crack length method is described, and the spatially-resolved residual stress determined experimentally are compared to FE stress predictions made using a nonlinear viscoelastic material model adapted to inorganic sealing glasses and an updated rate dependent material model for 304L stainless steel. The measurement method is a first to achieve a degree of success for measuring spatially resolved residual stress in a glass-bearing geometry and a favorable comparison between measurements and simulation was observed.« less

Stress Mapping in Glass-to-Metal Seals using Indentation Crack Lengths

DOE Office of Scientific and Technical Information (OSTI.GOV)

Buchheit, Thomas E.; Strong, Kevin; Newton, Clay S.

Predicting the residual stress which develops during fabrication of a glass-to-metal compression seal requires material models that can accurately predict the effects of processing on the sealing glass. Validation of the predictions requires measurements on representative test geometries to accurately capture the interaction between the seal materials during a processing cycle required to form the seal, which consists of a temperature excursion through the glass transition temperature of the sealing glass. To this end, a concentric seal test geometry, referred to as a short cylinder seal, consisting of a stainless steel shell enveloping a commercial sealing glass disk has beenmore » designed, fabricated, and characterized as a model validation test geometry. To obtain data to test/validate finite element (FE) stress model predictions of this geometry, spatially-resolved residual stress was calculated from the measured lengths of the cracks emanating from radially positioned Vickers indents in the glass disk portion of the seal. The indentation crack length method is described, and the spatially-resolved residual stress determined experimentally are compared to FE stress predictions made using a nonlinear viscoelastic material model adapted to inorganic sealing glasses and an updated rate dependent material model for 304L stainless steel. The measurement method is a first to achieve a degree of success for measuring spatially resolved residual stress in a glass-bearing geometry and a favorable comparison between measurements and simulation was observed.« less

Accurate classical short-range forces for the study of collision cascades in Fe–Ni–Cr

DOE PAGES

Béland, Laurent Karim; Tamm, Artur; Mu, Sai; ...

2017-05-10

The predictive power of a classical molecular dynamics simulation is largely determined by the physical validity of its underlying empirical potential. In the case of high-energy collision cascades, it was recently shown that correctly modeling interactions at short distances is necessary to accurately predict primary damage production. An ab initio based framework is introduced for modifying an existing embedded-atom method FeNiCr potential to handle these short-range interactions. Density functional theory is used to calculate the energetics of two atoms approaching each other, embedded in the alloy, and to calculate the equation of state of the alloy as it is compressed.more » The pairwise terms and the embedding terms of the potential are modi ed in accordance with the ab initio results. Using this reparametrized potential, collision cascades are performed in Ni 50Fe 50, Ni 80Cr 20 and Ni 33Fe 33Cr 33. The simulations reveal that alloying Ni and NiCr to Fe reduces primary damage production, in agreement with some previous calculations. Alloying Ni and NiFe to Cr does not reduce primary damage production, in contradiction with previous calculations.« less

Elastic properties of fcc Fe-Mn-X (X = Cr, Co, Ni, Cu) alloys studied by the combinatorial thin film approach and ab initio calculations.

PubMed

Reeh, S; Kasprzak, M; Klusmann, C D; Stalf, F; Music, D; Ekholm, M; Abrikosov, I A; Schneider, J M

2013-06-19

The elastic properties of fcc Fe-Mn-X (X = Cr, Co, Ni, Cu) alloys with additions of up to 8 at.% X were studied by combinatorial thin film growth and characterization and by ab initio calculations using the disordered local moments (DLM) approach. The lattice parameter and Young's modulus values change only marginally with X. The calculations and experiments are in good agreement. We demonstrate that the elastic properties of transition metal alloyed Fe-Mn can be predicted by the DLM model.

Measurement And Modeling Of Fe VIII To Fe XVI M-shell Emission In The Extreme Ultraviolet

NASA Astrophysics Data System (ADS)

Beiersdorfer, Peter; Lepson, J. K.; Hurwitz, M.

2007-05-01

The solar EUV emission near 200 Å is presently being studied with high resolution with the Cosmic Hot Interstellar Plasma Spectrometer (CHIPS), which focuses on the emission between 90 and 270 Å, and with the EUV Imaging Spectrometer on Hinode, which focuses on the region 180 to 204 Å and 250 to 290 Å. The Solar EUV Experiment on the TIMED spacecraft also observes this spectral band but with greatly reduced resolution. The spectrum in this region is dominated by emission from moderate charge states of iron. The interpretation of the data relies on accurate and complete plasma emission models, notably CHIANTI. We have performed a series of laboratory measurements of the 3-3 emission from M-shell iron ions. The measurements cover the range 170 - 250 Å and are made at an electron density of about 1011 cm-3. Emission from Fe VIII through Fe XVI has been identified. Excellent agreement with CHIANTI predictions is found. A few weak transitions are noted in the laboratory data that are predicted by CHIANTI to be vanishingly small and should not have been observed. These are tentatively attributed to transitions in Fe XV. A comparison with observations from CHIPS is also presented. This work was supported in part by NASA's Solar and Heliospheric Physics Supporting Research and Technology Program. Work at UC-LLNL was performed under the auspices of the DOE by under Contract W-7405-Eng-48.

Solidification Microstructure, Segregation, and Shrinkage of Fe-Mn-C Twinning-Induced Plasticity Steel by Simulation and Experiment

NASA Astrophysics Data System (ADS)

Lan, Peng; Tang, Haiyan; Zhang, Jiaquan

2016-06-01

A 3D cellular automaton finite element model with full coupling of heat, flow, and solute transfer incorporating solidification grain nucleation and growth was developed for a multicomponent system. The predicted solidification process, shrinkage porosity, macrosegregation, grain orientation, and microstructure evolution of Fe-22Mn-0.7C twinning-induced plasticity (TWIP) steel match well with the experimental observation and measurement. Based on a new solute microsegregation model using the finite difference method, the thermophysical parameters including solid fraction, thermal conductivity, density, and enthalpy were predicted and compared with the results from thermodynamics and experiment. The effects of flow and solute transfer in the liquid phase on the solidification microstructure of Fe-22Mn-0.7C TWIP steel were compared numerically. Thermal convection decreases the temperature gradient in the liquid steel, leading to the enlargement of the equiaxed zone. Solute enrichment in front of the solid/liquid interface weakens the thermal convection, resulting in a little postponement of columnar-to-equiaxed transition (CET). The CET behavior of Fe-Mn-C TWIP steel during solidification was fully described and mathematically quantized by grain morphology statistics for the first time. A new methodology to figure out the CET location by linear regression of grain mean size with least-squares arithmetic was established, by which a composition design strategy for Fe-Mn-C TWIP steel according to solidification microstructure, matrix compactness, and homogeneity was developed.

Extrinsic labeling method may not accurately measure Fe absorption from cooked pinto beans (Phaseolus vulgaris): comparison of extrinsic and intrinsic labeling of beans.

PubMed

Jin, Fuxia; Cheng, Zhiqiang; Rutzke, Michael A; Welch, Ross M; Glahn, Raymond P

2008-08-27

Isotopic labeling of food has been widely used for the measurement of Fe absorption in determining requirements and evaluating the factors involved in Fe bioavailability. An extrinsic labeling technique will not accurately predict the total Fe absorption from foods unless complete isotopic exchange takes place between an extrinsically added isotope label and the intrinsic Fe of the food. We examined isotopic exchange in the case of both white beans and colored beans (Phaseolus vulgaris) with an in vitro digestion model. There are significant differences in (58)Fe/(56)Fe ratios between the sample digest supernatant and the pellet of extrinsically labeled pinto bean. The white bean digest shows significantly better equilibration of the extrinsic (58)Fe with the intrinsic (56)Fe. In contrast to the extrinsically labeled samples, both white and red beans labeled intrinsically with (58)Fe demonstrated consistent ratios of (58)Fe/(56)Fe in the bean meal, digest, supernatant, and pellet. It is possible that the polyphenolics in the bean seed coat may bind Fe and thus interfere with extrinsic labeling of the bean meals. These observations raise questions on the accuracy of studies that used extrinsic tags to measure Fe absorption from beans. Intrinsic labeling appears necessary to accurately measure Fe bioavailability from beans.

Degradation and Mineralization of Phenol Compounds with Goethite Catalyst and Mineralization Prediction Using Artificial Intelligence

PubMed Central

Tisa, Farhana; Davoody, Meysam; Abdul Raman, Abdul Aziz; Daud, Wan Mohd Ashri Wan

2015-01-01

The efficiency of phenol degradation via Fenton reaction using mixture of heterogeneous goethite catalyst with homogeneous ferrous ion was analyzed as a function of three independent variables, initial concentration of phenol (60 to 100 mg /L), weight ratio of initial concentration of phenol to that of H2O2 (1: 6 to 1: 14) and, weight ratio of initial concentration of goethite catalyst to that of H2O2 (1: 0.3 to 1: 0.7). More than 90 % of phenol removal and more than 40% of TOC removal were achieved within 60 minutes of reaction. Two separate models were developed using artificial neural networks to predict degradation percentage by a combination of Fe3+ and Fe2+ catalyst. Five operational parameters were employed as inputs while phenol degradation and TOC removal were considered as outputs of the developed models. Satisfactory agreement was observed between testing data and the predicted values (R2 Phenol = 0.9214 and R2TOC= 0.9082). PMID:25849556

Analytical model development for the prediction of the frictional resistance of a capsule endoscope inside an intestine.

PubMed

Kim, J S; Sung, I H; Kim, Y T; Kim, D E; Jang, Y H

2007-11-01

For the purpose of optimizing the design of the locomotion mechanism as well as the body shape of a self-propelled capsule endoscope, an analytical model for the prediction of frictional resistance of the capsule moving inside the small intestine was first developed. The model was developed by considering the contact geometry and viscoelasticity of the intestine, based on the experimental investigations on the material properties of the intestine and the friction of the capsule inside the small intestine. In order to verify the model and to investigate the distributions of various stress components applied to the capsule, finite element (FE) analyses were carried out. The comparison of the frictional resistance between the predicted and the experimental values suggested that the proposed model could predict the frictional force of the capsule with reasonable accuracy. Also, the FE analysis results of various stress components revealed the stress relaxation of the intestine and explained that such stress relaxation characteristics of the intestine resulted in lower frictional force as the speed of the capsule decreased. These results suggested that the frontal shape of the capsule was critical to the design of the capsule with desired frictional performance. It was shown that the proposed model can provide quantitative estimation of the frictional resistance of the capsule under various moving conditions inside the intestine. The model is expected to be useful in the design optimization of the capsule locomotion inside the intestine.

EMPIRICAL DETERMINATION OF EINSTEIN A-COEFFICIENT RATIOS OF BRIGHT [Fe II] LINES

DOE Office of Scientific and Technical Information (OSTI.GOV)

Giannini, T.; Antoniucci, S.; Nisini, B.

The Einstein spontaneous rates (A-coefficients) of Fe{sup +} lines have been computed by several authors with results that differ from each other by up to 40%. Consequently, models for line emissivities suffer from uncertainties that in turn affect the determination of the physical conditions at the base of line excitation. We provide an empirical determination of the A-coefficient ratios of bright [Fe II] lines that would represent both a valid benchmark for theoretical computations and a reference for the physical interpretation of the observed lines. With the ESO-Very Large Telescope X-shooter instrument between 3000 Å and 24700 Å, we obtainedmore » a spectrum of the bright Herbig-Haro object HH 1. We detect around 100 [Fe II] lines, some of which with a signal-to-noise ratios ≥100. Among these latter lines, we selected those emitted by the same level, whose dereddened intensity ratios are direct functions of the Einstein A-coefficient ratios. From the same X-shooter spectrum, we got an accurate estimate of the extinction toward HH 1 through intensity ratios of atomic species, H I  recombination lines and H{sub 2} ro-vibrational transitions. We provide seven reliable A-coefficient ratios between bright [Fe II] lines, which are compared with the literature determinations. In particular, the A-coefficient ratios involving the brightest near-infrared lines (λ12570/λ16440 and λ13209/λ16440) are in better agreement with the predictions by the Quinet et al. relativistic Hartree-Fock model. However, none of the theoretical models predict A-coefficient ratios in agreement with all of our determinations. We also show that literature data of near-infrared intensity ratios better agree with our determinations than with theoretical expectations.« less

The Use of Finite Element Analysis to Enhance Research and Clinical Practice in Orthopedics.

PubMed

Pfeiffer, Ferris M

2016-02-01

Finite element analysis (FEA) is a very powerful tool for the evaluation of biomechanics in orthopedics. Finite element (FE) simulations can effectively and efficiently evaluate thousands of variables (such as implant variation, surgical techniques, and various pathologies) to optimize design, screening, prediction, and treatment in orthopedics. Additionally, FEA can be used to retrospectively evaluate and troubleshoot complications or failures to prevent similar future occurrences. Finally, FE simulations are used to evaluate implants, procedures, and techniques in a time- and cost-effective manner. In this work, an overview of the development of FE models is provided and an example application is presented to simulate knee biomechanics for a specimen with medial meniscus insufficiency. FE models require the development of the geometry of interest, determination of the material properties of the tissues simulated, and an accurate application of a numerical solver to produce an accurate solution and representation of the field variables. The objectives of this work are to introduce the reader to the application of FEA in orthopedic analysis of the knee joint. A brief description of the model development process as well as a specific application to the investigation of knee joint stability in geometries with normal or compromised medial meniscal attachment is included. Significant increases in stretch of the anterior cruciate ligament were predicted in specimens with medial meniscus insufficiency (such behavior was confirmed in corresponding biomechanical testing). It can be concluded from this work that FE analysis of the knee can provide significant new information with which more effective clinical decisions can be made. Thieme Medical Publishers 333 Seventh Avenue, New York, NY 10001, USA.

Mechanism of Nitrogenase H 2 Formation by Metal-Hydride Protonation Probed by Mediated Electrocatalysis and H/D Isotope Effects

DOE Office of Scientific and Technical Information (OSTI.GOV)

Khadka, Nimesh; Milton, Ross D.; Shaw, Sudipta

Nitrogenase catalyzes the reduction of dinitrogen (N2) to ammonia (NH3) with obligatory reduction of protons (H+) to dihydrogen (H2) through a mechanism involving reductive elimination of two [Fe-H-Fe] bridging hydrides at its active site FeMo-cofactor. The overall rate-limiting step is associated with ATP-driven electron delivery from Fe protein, precluding isotope effect measurements on substrate reduction steps. Here, we use mediated bioelectrocatalysis to drive electron delivery to MoFe protein without Fe protein and ATP hydrolysis, thereby eliminating the normal rate-limiting step. The ratio of catalytic current in mixtures of H2O and D2O, the proton inventory, changes linearly with the D2O/H2O ratio,more » revealing that a single H/D is involved in the rate limiting step. Kinetic models, along with measurements that vary the electron/proton delivery rate and use different substrates, reveal that the rate-limiting step under these conditions is the H2 formation reaction. Altering the chemical environment around the active site FeMo-cofactor in the MoFe protein either by substituting nearby amino acids or transferring the isolated FeMo-cofactor into a different peptide matrix, changes the net isotope effect, but the proton inventory plot remains linear, consistent with an unchanging rate-limiting step. Density functional theory predicts a transition state for H2 formation where the proton from S-H+ moves to the hydride in Fe-H-, predicting the number and magnitude of the observed H/D isotope effect. This study not only reveals the mechanism of H2 formation, but also illustrates a strategy for mechanistic study that can be applied to other enzymes and to biomimetic complexes.« less

Crystal-melt interface mobility in bcc Fe: Linking molecular dynamics to phase-field and phase-field crystal modeling

NASA Astrophysics Data System (ADS)

Guerdane, M.; Berghoff, M.

2018-04-01

By combining molecular dynamics (MD) simulations with phase-field (PF) and phase-field crystal (PFC) modeling we study collision-controlled growth kinetics from the melt for pure Fe. The MD/PF comparison shows, on the one hand, that the PF model can be properly designed to reproduce quantitatively different aspects of the growth kinetics and anisotropy of planar and curved solid-liquid interfaces. On the other hand, this comparison demonstrates the ability of classical MD simulations to predict morphology and dynamics of moving curved interfaces up to a length scale of about 0.15 μ m . After mapping the MD model to the PF one, the latter permits to analyze the separate contribution of different anisotropies to the interface morphology. The MD/PFC agreement regarding the growth anisotropy and morphology extends the trend already observed for the here used PFC model in describing structural and elastic properties of bcc Fe.

Combined DFT and BS study on the exchange coupling of dinuclear sandwich-type POM: comparison of different functionals and reliability of structure modeling.

PubMed

Yin, Bing; Xue, GangLin; Li, JianLi; Bai, Lu; Huang, YuanHe; Wen, ZhenYi; Jiang, ZhenYi

2012-05-01

The exchange coupling of a group of three dinuclear sandwich-type polyoxomolybdates [MM'(AsMo7O27)2](12-) with MM' = CrCr, FeFe, FeCr are theoretically predicted from combined DFT and broken-symmetry (BS) approach. Eight different XC functionals are utilized to calculate the exchange-coupling constant J from both the full crystalline structures and model structures of smaller size. The comparison between theoretical values and accurate experimental results supports the applicability of DFT-BS method in this new type of sandwich-type dinuclear polyoxomolybdates. However, a careful choice of functionals is necessary to achieve the desired accuracy. The encouraging results obtained from calculations on model structures highlight the great potential of application of structure modeling in theoretical study of POM. Structural modeling may not only reduce the computational cost of large POM species but also be able to take into account the external field effect arising from solvent molecules in solution or counterions in crystal.

Predicting the mineral composition of dust aerosols: Insights from elemental composition measured at the Izaña Observatory

NASA Astrophysics Data System (ADS)

Pérez García-Pando, Carlos; Miller, Ron L.; Perlwitz, Jan P.; Rodríguez, Sergio; Prospero, Joseph M.

2016-10-01

Regional variations of dust mineral composition are fundamental to climate impacts but generally neglected in climate models. A challenge for models is that atlases of soil composition are derived from measurements following wet sieving, which destroys the aggregates potentially emitted from the soil. Aggregates are crucial to simulating the observed size distribution of emitted soil particles. We use an extension of brittle fragmentation theory in a global dust model to account for these aggregates. Our method reproduces the size-resolved dust concentration along with the approximately size-invariant fractional abundance of elements like Fe and Al in the decade-long aerosol record from the Izaña Observatory, off the coast of West Africa. By distinguishing between Fe in structural and free forms, we can attribute improved model behavior to aggregation of Fe and Al-rich clay particles. We also demonstrate the importance of size-resolved measurements along with elemental composition analysis to constrain models.

Dynamic analysis of I cross beam section dissimilar plate joined by TIG welding

NASA Astrophysics Data System (ADS)

Sani, M. S. M.; Nazri, N. A.; Rani, M. N. Abdul; Yunus, M. A.

2018-04-01

In this paper, finite element (FE) joint modelling technique for prediction of dynamic properties of sheet metal jointed by tungsten inert gas (TTG) will be presented. I cross section dissimilar flat plate with different series of aluminium alloy; AA7075 and AA6061 joined by TTG are used. In order to find the most optimum set of TTG welding dissimilar plate, the finite element model with three types of joint modelling were engaged in this study; bar element (CBAR), beam element and spot weld element connector (CWELD). Experimental modal analysis (EMA) was carried out by impact hammer excitation on the dissimilar plates that welding by TTG method. Modal properties of FE model with joints were compared and validated with model testing. CWELD element was chosen to represent weld model for TTG joints due to its accurate prediction of mode shapes and contains an updating parameter for weld modelling compare to other weld modelling. Model updating was performed to improve correlation between EMA and FEA and before proceeds to updating, sensitivity analysis was done to select the most sensitive updating parameter. After perform model updating, average percentage of error of the natural frequencies for CWELD model is improved significantly.

Evaluating structure selection in the hydrothermal growth of FeS 2 pyrite and marcasite

DOE PAGES

Kitchaev, Daniil A.; Ceder, Gerbrand

2016-12-14

While the ab initio prediction of the properties of solids and their optimization towards new proposed materials is becoming established, little predictive theory exists as to which metastable materials can be made and how, impeding their experimental realization. Here we propose a quasi-thermodynamic framework for predicting the hydrothermal synthetic accessibility of metastable materials and apply this model to understanding the phase selection between the pyrite and marcasite polymorphs of FeS 2. We demonstrate that phase selection in this system can be explained by the surface stability of the two phases as a function of ambient pH within nano-size regimes relevantmore » to nucleation. This result suggests that a first-principles understanding of nano-size phase stability in realistic synthesis environments can serve to explain or predict the synthetic accessibility of structural polymorphs, providing a guideline to experimental synthesis via efficient computational materials design.« less

Improvements to constitutive material model for fabrics

NASA Astrophysics Data System (ADS)

Morea, Mihai I.

2011-12-01

The high strength to weight ratio of woven fabric offers a cost effective solution to be used in a containment system for aircraft propulsion engines. Currently, Kevlar is the only Federal Aviation Administration (FAA) approved fabric for usage in systems intended to mitigate fan blade-out events. This research builds on an earlier constitutive model of Kevlar 49 fabric developed at Arizona State University (ASU) with the addition of new and improved modeling details. Latest stress strain experiments provided new and valuable data used to modify the material model post peak behavior. These changes reveal an overall improvement of the Finite Element (FE) model's ability to predict experimental results. First, the steel projectile is modeled using Johnson-Cook material model and provides a more realistic behavior in the FE ballistic models. This is particularly noticeable when comparing FE models with laboratory tests where large deformations in projectiles are observed. Second, follow-up analysis of the results obtained through the new picture frame tests conducted at ASU provides new values for the shear moduli and corresponding strains. The new approach for analysis of data from picture frame tests combines digital image analysis and a two-level factorial optimization formulation. Finally, an additional improvement in the material model for Kevlar involves checking the convergence at variation of mesh density of fabrics. The study performed and described herein shows the converging trend, therefore validating the FE model.

Improve regional distribution and source apportionment of PM2.5 trace elements in China using inventory-observation constrained emission factors.

PubMed

Ying, Qi; Feng, Miao; Song, Danlin; Wu, Li; Hu, Jianlin; Zhang, Hongliang; Kleeman, Michael J; Li, Xinghua

2018-05-15

Contributions to 15 trace elements in airborne particulate matter with aerodynamic diameters <2.5μm (PM 2.5 ) in China from five major source sectors (industrial sources, residential sources, transportation, power generation and windblown dust) were determined using a source-oriented Community Multiscale Air Quality (CMAQ) model. Using emission factors in the composite speciation profiles from US EPA's SPECIATE database for the five sources leads to relatively poor model performance at an urban site in Beijing. Improved predictions of the trace elements are obtained by using adjusted emission factors derived from a robust multilinear regression of the CMAQ predicted primary source contributions and observation at the urban site. Good correlations between predictions and observations are obtained for most elements studied with R>0.5, except for crustal elements Al, Si and Ca, particularly in spring. Predicted annual and seasonal average concentrations of Mn, Fe, Zn and Pb in Nanjing and Chengdu are also consistently improved using the adjusted emission factors. Annual average concentration of Fe is as high as 2.0μgm -3 with large contributions from power generation and transportation. Annual average concentration of Pb reaches 300-500ngm -3 in vast areas, mainly from residential activities, transportation and power generation. The impact of high concentrations of Fe on secondary sulfate formation and Pb on human health should be evaluated carefully in future studies. Copyright © 2017 Elsevier B.V. All rights reserved.

Modeling porosity reductions caused by mineral fouling in continuous-wall permeable reactive barriers.

PubMed

Li, Lin; Benson, Craig H; Lawson, Elizabeth M

2006-02-01

A study was conducted to assess key factors to include when modeling porosity reductions caused by mineral fouling in permeable reactive barriers (PRBs) containing granular zero valent iron. The public domain codes MODFLOW and RT3D were used and a geochemical algorithm was developed for RT3D to simulate geochemical reactions occurring in PRBs. Results of simulations conducted with the model show that the largest porosity reductions occur between the entrance and mid-plane of the PRB as a result of precipitation of carbonate minerals and that smaller porosity reductions occur between the mid-plane and exit face due to precipitation of ferrous hydroxide. These findings are consistent with field and laboratory observations, as well as modeling predictions made by others. Parametric studies were conducted to identify the most important variables to include in a model evaluating porosity reduction. These studies showed that three minerals (CaCO3, FeCO3, and Fe(OH)2 (am)) account for more than 99% of the porosity reductions that were predicted. The porosity reduction is sensitive to influent concentrations of HCO3-, Ca2+, CO3(2-), and dissolved oxygen, the anaerobic iron corrosion rate, and the rates of CaCO3 and FeCO3 formation. The predictions also show that porosity reductions in PRBs can be spatially variable and mineral forming ions penetrate deeper into the PRB as a result of flow heterogeneities, which reflects the balance between the rate of mass transport and geochemical reaction rates. Level of aquifer heterogeneity and the contrast in hydraulic conductivity between the aquifer and PRB are the most important hydraulic variables affecting porosity reduction. Spatial continuity of aquifer hydraulic conductivity is less significant.

Piezomagnetic behavior of Fe-Al-B alloys

NASA Astrophysics Data System (ADS)

Bormio-Nunes, Cristina; Hubert, Olivier

2015-11-01

For the first time, the piezomagnetic behavior of polycrystalline Fe-Al-B alloys is accessed. Piezomagnetic factors of up to 4.0 kA m-1/MPa were reached for an interval of applied compressive stresses between 0 and -140 MPa. The experimental results together with a powerful multiscale and biphasic modeling allowed the general understanding of the magnetostrictive and piezomagnetic behaviors of these materials. The magnetic and mechanical localizations as well as homogeneous stresses were considered in the modeling and are associated to the intrinsic presence of the Fe2B phase. The interplay of the magnetocrystalline anisotropy, initial susceptibility, saturation magnetostriction and texture were quantified by the model and compared to the experimental results. An improvement of the piezomagnetic factor to 15 kA m-1/MPa is predicted, for an alloy containing 20% of aluminum, by getting an adequate texture near < 100 > directions.

Finite Element Analysis of Plastic Deformation During Impression Creep

NASA Astrophysics Data System (ADS)

Naveena; Ganesh Kumar, J.; Mathew, M. D.

2015-04-01

Finite element (FE) analysis of plastic deformation associated with impression creep deformation of 316LN stainless steel was carried out. An axisymmetric FE model of 10 × 10 × 10 mm specimen with 1-mm-diameter rigid cylindrical flat punch was developed. FE simulation of impression creep deformation was performed by assuming elastic-plastic-power-law creep deformation behavior. Evolution of the stress with time under the punch during elastic, plastic, and creep processes was analyzed. The onset of plastic deformation was found to occur at a nominal stress about 1.12 times the yield stress of the material. The size of the developed plastic zone was predicted to be about three times the radius of the punch. The material flow behavior and the pile-up on specimen surface have been modeled.

Experimental and thermodynamic study of Co-Fe and Mn-Fe based mixed metal oxides for thermochemical energy storage application

NASA Astrophysics Data System (ADS)

André, Laurie; Abanades, Stéphane; Cassayre, Laurent

2017-06-01

Metal oxides are potential materials for thermochemical heat storage, and among them, cobalt oxide and manganese oxide are attracting attention. Furthermore, studies on mixed oxides are ongoing, as the synthesis of mixed oxides could be a way to answer the drawbacks of pure metal oxides, such as slow reaction kinetics, loss-in-capacity over cycles or sintering, selected for thermochemical heat storage application. The addition of iron oxide is under investigation and the obtained results are presented. This work proposes a comparison of thermodynamic modelling with experimental data in order to identify the impact of iron oxide addition to cobalt oxide and manganese oxide. Fe addition decreased the redox activity and energy storage capacity of Co3O4, whereas the cycling stability of Mn2O3 was significantly improved with added Fe amounts above 20 mol% while the energy storage capacity was unchanged. The thermodynamic modelling method to predict the behavior of the Mn-Fe-O and Co-Fe-O systems was validated, and the possibility to identify other mixed oxides becomes conceivable, by enabling the selection of transition metals additives for metal oxides destined for thermochemical energy storage applications.

Report on the Implementation of Homogeneous Nucleation Scheme in MARMOT-based Phase Field Simulation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Yulan; Hu, Shenyang Y.; Sun, Xin

2013-09-30

In this report, we summarized our effort in developing mesoscale phase field models for predicting precipitation kinetics in alloys during thermal aging and/or under irradiation in nuclear reactors. The first part focused on developing a method to predict the thermodynamic properties of critical nuclei such as the sizes and concentration profiles of critical nuclei, and nucleation barrier. These properties are crucial for quantitative simulations of precipitate evolution kinetics with phase field models. Fe-Cr alloy was chosen as a model alloy because it has valid thermodynamic and kinetic data as well as it is an important structural material in nuclear reactors.more » A constrained shrinking dimer dynamics (CSDD) method was developed to search for the energy minimum path during nucleation. With the method we are able to predict the concentration profiles of the critical nuclei of Cr-rich precipitates and nucleation energy barriers. Simulations showed that Cr concentration distribution in the critical nucleus strongly depends on the overall Cr concentration as well as temperature. The Cr concentration inside the critical nucleus is much smaller than the equilibrium concentration calculated by the equilibrium phase diagram. This implies that a non-classical nucleation theory should be used to deal with the nucleation of Cr precipitates in Fe-Cr alloys. The growth kinetics of both classical and non-classical nuclei was investigated by the phase field approach. A number of interesting phenomena were observed from the simulations: 1) a critical classical nucleus first shrinks toward its non-classical nucleus and then grows; 2) a non-classical nucleus has much slower growth kinetics at its earlier growth stage compared to the diffusion-controlled growth kinetics. 3) a critical classical nucleus grows faster at the earlier growth stage than the non-classical nucleus. All of these results demonstrated that it is critical to introduce the correct critical nuclei into phase field modeling in order to correctly capture the kinetics of precipitation. In most alloys the matrix phase and precipitate phase have different concentrations as well as different crystal structures. For example, Cu precipitates in FeCu alloys have fcc crystal structure while the matrix Fe-Cu solid solution has bcc structure at low temperature. The WBM model and KimS model, where both concentrations and order parameters are chosen to describe the microstructures, are commonly used to model precipitations in such alloys. The WBM and KimS models have not been implemented into Marmot yet. In the second part of this report, we focused on implementing the WBM and KimS models into Marmot. The Fe-Cu alloys, which are important structure materials in nuclear reactors, was taken as the model alloys to test the models.« less

In situ remediation-released zero-valent iron nanoparticles impair soil ecosystems health: A C. elegans biomarker-based risk assessment.

PubMed

Yang, Ying-Fei; Cheng, Yi-Hsien; Liao, Chung-Min

2016-11-05

There is considerable concern over the potential ecotoxicity to soil ecosystems posed by zero-valent iron nanoparticles (Fe(0) NPs) released from in situ environmental remediation. However, a lack of quantitative risk assessment has hampered the development of appropriate testing methods used in environmental applications. Here we present a novel, empirical approach to assess Fe(0) NPs-associated soil ecosystems health risk using the nematode Caenorhabditis elegans as a model organism. A Hill-based dose-response model describing the concentration-fertility inhibition relationships was constructed. A Weibull model was used to estimate thresholds as a guideline to protect C. elegans from infertility when exposed to waterborne or foodborne Fe(0) NPs. Finally, the risk metrics, exceedance risk (ER) and risk quotient (RQ) of Fe(0) NPs in various depths and distances from remediation sites can then be predicted. We showed that under 50% risk probability (ER=0.5), upper soil layer had the highest infertility risk (95% confidence interval: 13.18-57.40%). The margins of safety and acceptable criteria for soil ecosystems health for using Fe(0) NPs in field scale applications were also recommended. Results showed that RQs are larger than 1 in all soil layers when setting a stricter threshold of ∼1.02mgL(-1) of Fe(0) NPs. This C. elegans biomarker-based risk model affords new insights into the links between widespread use of Fe(0) NPs and environmental risk assessment and offers potential environmental implications of metal-based NPs for in situ remediation. Copyright © 2016 Elsevier B.V. All rights reserved.

Quantum chemical calculations to determine partitioning coefficients for HgCl2 on iron-oxide aerosols.

PubMed

Tacey, Sean A; Xu, Lang; Szilvási, Tibor; Schauer, James J; Mavrikakis, Manos

2018-04-30

Gas-to-particle phase partitioning controls the pathways for oxidized mercury deposition from the atmosphere to the Earth's surface. The propensity of oxidized mercury species to transition between these two phases is described by the partitioning coefficient (K p ). Experimental measurements of K p values for HgCl 2 in the presence of atmospheric aerosols are difficult and time-consuming. Quantum chemical calculations, therefore, offer a promising opportunity to efficiently estimate partitioning coefficients for HgCl 2 on relevant aerosols. In this study, density functional theory (DFT) calculations are used to predict K p values for HgCl 2 on relevant iron-oxide surfaces. The model is first verified using a NaCl(100) surface, showing good agreement between the calculated (2.8) and experimental (29-43) dimensionless partitioning coefficients at room temperature. Then, the methodology is applied to six atmospherically relevant terminations of α-Fe 2 O 3 (0001): OH-Fe-R, (OH) 3 -Fe-R, (OH) 3 -R, O-Fe-R, Fe-O 3 -R, and O 3 -R (where R denotes bulk ordering). The OH-Fe-R termination is predicted to be the most stable under typical atmospheric conditions, and on this surface termination, a dimensionless HgCl 2 K p value of 5.2 × 10 3 at 295 K indicates a strong preference for the particle phase. This work demonstrates DFT as a promising approach to obtain partitioning coefficients, which can lead to improved models for the transport of mercury, as well as for other atmospheric pollutant species, through and between the anthroposphere and troposphere. Copyright © 2018 Elsevier B.V. All rights reserved.

Donnan membrane speciation of Al, Fe, trace metals and REEs in coastal lowland acid sulfate soil-impacted drainage waters.

PubMed

Jones, Adele M; Xue, Youjia; Kinsela, Andrew S; Wilcken, Klaus M; Collins, Richard N

2016-03-15

Donnan dialysis has been applied to forty filtered drainage waters collected from five coastal lowland acid sulfate soil (CLASS) catchments across north-eastern NSW, Australia. Despite having average pH values<3.9, 78 and 58% of Al and total Fe, respectively, were present as neutral or negatively-charged species. Complementary isotope dilution experiments with (55)Fe and (26)Al demonstrated that only soluble (i.e. no colloidal) species were present. Trivalent rare earth elements (REEs) were also mainly present (>70%) as negatively-charged complexes. In contrast, the speciation of the divalent trace metals Co, Mn, Ni and Zn was dominated by positively-charged complexes and was strongly correlated with the alkaline earth metals Ca and Mg. Thermodynamic equilibrium speciation calculations indicated that natural organic matter (NOM) complexes dominated Fe(III) speciation in agreement with that obtained by Donnan dialysis. In the case of Fe(II), however, the free cation was predicted to dominate under thermodynamic equilibrium, whilst our results indicated that Fe(II) was mainly present as neutral or negatively-charged complexes (most likely with sulfate). For all other divalent metals thermodynamic equilibrium speciation calculations agreed well with the Donnan dialysis results. The proportion of Al and REEs predicted to be negatively-charged was also grossly underestimated, relative to the experimental results, highlighting possible inaccuracies in the stability constants developed for these trivalent Me(SO4)2(-) and/or Me-NOM complexes and difficulties in modeling complex environmental samples. These results will help improve metal mobility and toxicity models developed for CLASS-affected environments, and also demonstrate that Australian CLASS environments can discharge REEs at concentrations an order of magnitude greater than previously reported. Copyright © 2015 Elsevier B.V. All rights reserved.

Changing head model extent affects finite element predictions of transcranial direct current stimulation distributions

NASA Astrophysics Data System (ADS)

Indahlastari, Aprinda; Chauhan, Munish; Schwartz, Benjamin; Sadleir, Rosalind J.

2016-12-01

Objective. In this study, we determined efficient head model sizes relative to predicted current densities in transcranial direct current stimulation (tDCS). Approach. Efficiency measures were defined based on a finite element (FE) simulations performed using nine human head models derived from a single MRI data set, having extents varying from 60%-100% of the original axial range. Eleven tissue types, including anisotropic white matter, and three electrode montages (T7-T8, F3-right supraorbital, Cz-Oz) were used in the models. Main results. Reducing head volume extent from 100% to 60%, that is, varying the model’s axial range from between the apex and C3 vertebra to one encompassing only apex to the superior cerebellum, was found to decrease the total modeling time by up to half. Differences between current density predictions in each model were quantified by using a relative difference measure (RDM). Our simulation results showed that {RDM} was the least affected (a maximum of 10% error) for head volumes modeled from the apex to the base of the skull (60%-75% volume). Significance. This finding suggested that the bone could act as a bioelectricity boundary and thus performing FE simulations of tDCS on the human head with models extending beyond the inferior skull may not be necessary in most cases to obtain reasonable precision in current density results.

The Gaia-ESO Survey: Sodium and aluminium abundances in giants and dwarfs. Implications for stellar and Galactic chemical evolution

NASA Astrophysics Data System (ADS)

Smiljanic, R.; Romano, D.; Bragaglia, A.; Donati, P.; Magrini, L.; Friel, E.; Jacobson, H.; Randich, S.; Ventura, P.; Lind, K.; Bergemann, M.; Nordlander, T.; Morel, T.; Pancino, E.; Tautvaišienė, G.; Adibekyan, V.; Tosi, M.; Vallenari, A.; Gilmore, G.; Bensby, T.; François, P.; Koposov, S.; Lanzafame, A. C.; Recio-Blanco, A.; Bayo, A.; Carraro, G.; Casey, A. R.; Costado, M. T.; Franciosini, E.; Heiter, U.; Hill, V.; Hourihane, A.; Jofré, P.; Lardo, C.; de Laverny, P.; Lewis, J.; Monaco, L.; Morbidelli, L.; Sacco, G. G.; Sbordone, L.; Sousa, S. G.; Worley, C. C.; Zaggia, S.

2016-05-01

Context. Stellar evolution models predict that internal mixing should cause some sodium overabundance at the surface of red giants more massive than ~1.5-2.0 M⊙. The surface aluminium abundance should not be affected. Nevertheless, observational results disagree about the presence and/or the degree of Na and Al overabundances. In addition, Galactic chemical evolution models adopting different stellar yields lead to very different predictions for the behavior of [Na/Fe] and [Al/Fe] versus [Fe/H]. Overall, the observed trends of these abundances with metallicity are not well reproduced. Aims: We readdress both issues, using new Na and Al abundances determined within the Gaia-ESO Survey. Our aim is to obtain better observational constraints on the behavior of these elements using two samples: I) more than 600 dwarfs of the solar neighborhood and of open clusters and II) low- and intermediate-mass clump giants in six open clusters. Methods: Abundances were determined using high-resolution UVES spectra. The individual Na abundances were corrected for nonlocal thermodynamic equilibrium effects. For the Al abundances, the order of magnitude of the corrections was estimated for a few representative cases. For giants, the abundance trends with stellar mass are compared to stellar evolution models. For dwarfs, the abundance trends with metallicity and age are compared to detailed chemical evolution models. Results: Abundances of Na in stars with mass below ~2.0 M⊙, and of Al in stars below ~3.0 M⊙, seem to be unaffected by internal mixing processes. For more massive stars, the Na overabundance increases with stellar mass. This trend agrees well with predictions of stellar evolutionary models. For Al, our only cluster with giants more massive than 3.0 M⊙, NGC 6705, is Al enriched. However, this might be related to the environment where the cluster was formed. Chemical evolution models that well fit the observed [Na/Fe] vs. [Fe/H] trend in solar neighborhood dwarfs cannot simultaneously explain the run of [Al/Fe] with [Fe/H], and vice versa. The comparison with stellar ages is hampered by severe uncertainties. Indeed, reliable age estimates are available for only a half of the stars of the sample. We conclude that Al is underproduced by the models, except for stellar ages younger than about 7 Gyr. In addition, some significant source of late Na production seems to be missing in the models. Either current Na and Al yields are affected by large uncertainties, and/or some important Galactic source(s) of these elements has as yet not been taken into account. Based on observations made with the ESO/VLT, at Paranal Observatory, under program 188.B-3002 (The Gaia-ESO Public Spectroscopic Survey), and on data obtained from the ESO Archive originally observed under programs 60.A-9143, 076.B-0263 and 082.D-0726.Table 1 is only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (ftp://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/589/A115

Size-induced chemical and magnetic ordering in individual Fe-Au nanoparticles.

PubMed

Mukherjee, Pinaki; Manchanda, Priyanka; Kumar, Pankaj; Zhou, Lin; Kramer, Matthew J; Kashyap, Arti; Skomski, Ralph; Sellmyer, David; Shield, Jeffrey E

2014-08-26

Formation of chemically ordered compounds of Fe and Au is inhibited in bulk materials due to their limited mutual solubility. However, here we report the formation of chemically ordered L12-type Fe3Au and FeAu3 compounds in Fe-Au sub-10 nm nanoparticles, suggesting that they are equilibrium structures in size-constrained systems. The stability of these L12-ordered Fe3Au and FeAu3 compounds along with a previously discovered L10-ordered FeAu has been explained by a size-dependent equilibrium thermodynamic model. Furthermore, the spin ordering of these three compounds has been computed using ab initio first-principle calculations. All ordered compounds exhibit a substantial magnetization at room temperature. The Fe3Au had a high saturation magnetization of about 143.6 emu/g with a ferromagnetic spin structure. The FeAu3 nanoparticles displayed a low saturation magnetization of about 11 emu/g. This suggests a antiferromagnetic spin structure, with the net magnetization arising from uncompensated surface spins. First-principle calculations using the Vienna ab initio simulation package (VASP) indicate that ferromagnetic ordering is energetically most stable in Fe3Au, while antiferromagnetic order is predicted in FeAu and FeAu3, consistent with the experimental results.

Simulating Initial and Progressive Failure of Open-Hole Composite Laminates under Tension

NASA Astrophysics Data System (ADS)

Guo, Zhangxin; Zhu, Hao; Li, Yongcun; Han, Xiaoping; Wang, Zhihua

2016-12-01

A finite element (FE) model is developed for the progressive failure analysis of fiber reinforced polymer laminates. The failure criterion for fiber and matrix failure is implemented in the FE code Abaqus using user-defined material subroutine UMAT. The gradual degradation of the material properties is controlled by the individual fracture energies of fiber and matrix. The failure and damage in composite laminates containing a central hole subjected to uniaxial tension are simulated. The numerical results show that the damage model can be used to accurately predicte the progressive failure behaviour both qualitatively and quantitatively.

Inflow, Outflow, Yields, and Stellar Population Mixing in Chemical Evolution Models

NASA Astrophysics Data System (ADS)

Andrews, Brett H.; Weinberg, David H.; Schönrich, Ralph; Johnson, Jennifer A.

2017-02-01

Chemical evolution models are powerful tools for interpreting stellar abundance surveys and understanding galaxy evolution. However, their predictions depend heavily on the treatment of inflow, outflow, star formation efficiency (SFE), the stellar initial mass function, the SN Ia delay time distribution, stellar yields, and stellar population mixing. Using flexCE, a flexible one-zone chemical evolution code, we investigate the effects of and trade-offs between parameters. Two critical parameters are SFE and the outflow mass-loading parameter, which shift the knee in [O/Fe]-[Fe/H] and the equilibrium abundances that the simulations asymptotically approach, respectively. One-zone models with simple star formation histories follow narrow tracks in [O/Fe]-[Fe/H] unlike the observed bimodality (separate high-α and low-α sequences) in this plane. A mix of one-zone models with inflow timescale and outflow mass-loading parameter variations, motivated by the inside-out galaxy formation scenario with radial mixing, reproduces the two sequences better than a one-zone model with two infall epochs. We present [X/Fe]-[Fe/H] tracks for 20 elements assuming three different supernova yield models and find some significant discrepancies with solar neighborhood observations, especially for elements with strongly metallicity-dependent yields. We apply principal component abundance analysis to the simulations and existing data to reveal the main correlations among abundances and quantify their contributions to variation in abundance space. For the stellar population mixing scenario, the abundances of α-elements and elements with metallicity-dependent yields dominate the first and second principal components, respectively, and collectively explain 99% of the variance in the model. flexCE is a python package available at https://github.com/bretthandrews/flexCE.

Inflow, Outflow, Yields, and Stellar Population Mixing in Chemical Evolution Models

DOE Office of Scientific and Technical Information (OSTI.GOV)

Andrews, Brett H.; Weinberg, David H.; Schönrich, Ralph

Chemical evolution models are powerful tools for interpreting stellar abundance surveys and understanding galaxy evolution. However, their predictions depend heavily on the treatment of inflow, outflow, star formation efficiency (SFE), the stellar initial mass function, the SN Ia delay time distribution, stellar yields, and stellar population mixing. Using flexCE, a flexible one-zone chemical evolution code, we investigate the effects of and trade-offs between parameters. Two critical parameters are SFE and the outflow mass-loading parameter, which shift the knee in [O/Fe]–[Fe/H] and the equilibrium abundances that the simulations asymptotically approach, respectively. One-zone models with simple star formation histories follow narrow tracksmore » in [O/Fe]–[Fe/H] unlike the observed bimodality (separate high- α and low- α sequences) in this plane. A mix of one-zone models with inflow timescale and outflow mass-loading parameter variations, motivated by the inside-out galaxy formation scenario with radial mixing, reproduces the two sequences better than a one-zone model with two infall epochs. We present [X/Fe]–[Fe/H] tracks for 20 elements assuming three different supernova yield models and find some significant discrepancies with solar neighborhood observations, especially for elements with strongly metallicity-dependent yields. We apply principal component abundance analysis to the simulations and existing data to reveal the main correlations among abundances and quantify their contributions to variation in abundance space. For the stellar population mixing scenario, the abundances of α -elements and elements with metallicity-dependent yields dominate the first and second principal components, respectively, and collectively explain 99% of the variance in the model. flexCE is a python package available at https://github.com/bretthandrews/flexCE.« less

Data-driven reduced order models for effective yield strength and partitioning of strain in multiphase materials

NASA Astrophysics Data System (ADS)

Latypov, Marat I.; Kalidindi, Surya R.

2017-10-01

There is a critical need for the development and verification of practically useful multiscale modeling strategies for simulating the mechanical response of multiphase metallic materials with heterogeneous microstructures. In this contribution, we present data-driven reduced order models for effective yield strength and strain partitioning in such microstructures. These models are built employing the recently developed framework of Materials Knowledge Systems that employ 2-point spatial correlations (or 2-point statistics) for the quantification of the heterostructures and principal component analyses for their low-dimensional representation. The models are calibrated to a large collection of finite element (FE) results obtained for a diverse range of microstructures with various sizes, shapes, and volume fractions of the phases. The performance of the models is evaluated by comparing the predictions of yield strength and strain partitioning in two-phase materials with the corresponding predictions from a classical self-consistent model as well as results of full-field FE simulations. The reduced-order models developed in this work show an excellent combination of accuracy and computational efficiency, and therefore present an important advance towards computationally efficient microstructure-sensitive multiscale modeling frameworks.

Simulation of Semi-Solid Material Mechanical Behavior Using a Combined Discrete/Finite Element Method

NASA Astrophysics Data System (ADS)

Sistaninia, M.; Phillion, A. B.; Drezet, J.-M.; Rappaz, M.

2011-01-01

As a necessary step toward the quantitative prediction of hot tearing defects, a three-dimensional stress-strain simulation based on a combined finite element (FE)/discrete element method (DEM) has been developed that is capable of predicting the mechanical behavior of semisolid metallic alloys during solidification. The solidification model used for generating the initial solid-liquid structure is based on a Voronoi tessellation of randomly distributed nucleation centers and a solute diffusion model for each element of this tessellation. At a given fraction of solid, the deformation is then simulated with the solid grains being modeled using an elastoviscoplastic constitutive law, whereas the remaining liquid layers at grain boundaries are approximated by flexible connectors, each consisting of a spring element and a damper element acting in parallel. The model predictions have been validated against Al-Cu alloy experimental data from the literature. The results show that a combined FE/DEM approach is able to express the overall mechanical behavior of semisolid alloys at the macroscale based on the morphology of the grain structure. For the first time, the localization of strain in the intergranular regions is taken into account. Thus, this approach constitutes an indispensible step towards the development of a comprehensive model of hot tearing.

INFLUENCE OF MATERIAL MODELS ON PREDICTING THE FIRE BEHAVIOR OF STEEL COLUMNS.

PubMed

Choe, Lisa; Zhang, Chao; Luecke, William E; Gross, John L; Varma, Amit H

2017-01-01

Finite-element (FE) analysis was used to compare the high-temperature responses of steel columns with two different stress-strain models: the Eurocode 3 model and the model proposed by National Institute of Standards and Technology (NIST). The comparisons were made in three different phases. The first phase compared the critical buckling temperatures predicted using forty seven column data from five different laboratories. The slenderness ratios varied from 34 to 137, and the applied axial load was 20-60 % of the room-temperature capacity. The results showed that the NIST model predicted the buckling temperature as or more accurately than the Eurocode 3 model for four of the five data sets. In the second phase, thirty unique FE models were developed to analyze the W8×35 and W14×53 column specimens with the slenderness ratio about 70. The column specimens were tested under steady-heating conditions with a target temperature in the range of 300-600 °C. The models were developed by combining the material model, temperature distributions in the specimens, and numerical scheme for non-linear analyses. Overall, the models with the NIST material properties and the measured temperature variations showed the results comparable to the test data. The deviations in the results from two different numerical approaches (modified Newton Raphson vs. arc-length) were negligible. The Eurocode 3 model made conservative predictions on the behavior of the column specimens since its retained elastic moduli are smaller than those of the NIST model at elevated temperatures. In the third phase, the column curves calibrated using the NIST model was compared with those prescribed in the ANSI/AISC-360 Appendix 4. The calibrated curve significantly deviated from the current design equation with increasing temperature, especially for the slenderness ratio from 50 to 100.

Development of new vibration energy flow analysis software and its applications to vehicle systems

NASA Astrophysics Data System (ADS)

Kim, D.-J.; Hong, S.-Y.; Park, Y.-H.

2005-09-01

The Energy flow analysis (EFA) offers very promising results in predicting the noise and vibration responses of system structures in medium-to-high frequency ranges. We have developed the Energy flow finite element method (EFFEM) based software, EFADSC++ R4, for the vibration analysis. The software can analyze the system structures composed of beam, plate, spring-damper, rigid body elements and many other components developed, and has many useful functions in analysis. For convenient use of the software, the main functions of the whole software are modularized into translator, model-converter, and solver. The translator module makes it possible to use finite element (FE) model for the vibration analysis. The model-converter module changes FE model into energy flow finite element (EFFE) model, and generates joint elements to cover the vibrational attenuation in the complex structures composed of various elements and can solve the joint element equations by using the wave tra! nsmission approach very quickly. The solver module supports the various direct and iterative solvers for multi-DOF structures. The predictions of vibration for real vehicles by using the developed software were performed successfully.

Pathways for tailoring the magnetostructural behavior of FeRh-based systems

NASA Astrophysics Data System (ADS)

Barua, Radhika

2014-03-01

The prediction of phase transition temperatures in functional materials provides dual benefits of supplying insight into fundamental drivers underlying the phase transition, as well as enabling new and improved technological applications that employ the material. In this work, studies focused on understanding the magnetostructural phase transition of FeRh as a function of elemental substitution, provides guidance for tailoring phase transitions in this compound, with possible extensions to other intermetallic-based magnetostructural compounds. Clear trends in the magnetostructural temperatures (Tt) of alloys of composition Fe(Rh1-xMx) or (Fe1-xMx) Rh (M = 3 d, 4 d or 5 d transition metals), as reported in literature since 1961, were identified and confirmed as a function of the valence band electron concentration ((s + d) electrons/atom) of the system. It is observed that substitution of 3 dor 4 delements (x <= 6.5 at%) into B2-ordered FeRh compounds causes Ttto increase to a maximum around a critical valence band electron concentration (ev *) of 8.50 electrons/atom and then decrease. Substitution of 5 delements echoes this trend but with an overall increase in Ttand a shift in ev * to 8.52 electrons/atom. For ev>8.65 electrons/atom, FeRh-based alloys cease to adopt the B2-ordered crystallographic structure in favor of the chemically disordered A1-type structure or the ordered L10-type structure. This phenomenological model has been confirmed through synthesis and characterization of FeRh alloys with Cu, Ni and Au additions. The success of this model in confirming existing data trends in chemically-substituted FeRh and predicting new composition-transition temperature correlations emphasizes the strong interplay between the electronic spin configuration, the electronic band structure, and crystal lattice of this system. Further these results provide pathways for tailoring the magnetostructural behavior and the associated functional response of FeRh-based systems for potential technological applications. Research was performed under the auspices of the U.S. Department of Energy (Contract No. DE-SC0005250).

Prediction of beef color using time-domain nuclear magnetic resonance (TD-NMR) relaxometry data and multivariate analyses.

PubMed

Moreira, Luiz Felipe Pompeu Prado; Ferrari, Adriana Cristina; Moraes, Tiago Bueno; Reis, Ricardo Andrade; Colnago, Luiz Alberto; Pereira, Fabíola Manhas Verbi

2016-05-19

Time-domain nuclear magnetic resonance and chemometrics were used to predict color parameters, such as lightness (L*), redness (a*), and yellowness (b*) of beef (Longissimus dorsi muscle) samples. Analyzing the relaxation decays with multivariate models performed with partial least-squares regression, color quality parameters were predicted. The partial least-squares models showed low errors independent of the sample size, indicating the potentiality of the method. Minced procedure and weighing were not necessary to improve the predictive performance of the models. The reduction of transverse relaxation time (T 2 ) measured by Carr-Purcell-Meiboom-Gill pulse sequence in darker beef in comparison with lighter ones can be explained by the lower relaxivity Fe 2+ present in deoxymyoglobin and oxymyoglobin (red beef) to the higher relaxivity of Fe 3+ present in metmyoglobin (brown beef). These results point that time-domain nuclear magnetic resonance spectroscopy can become a useful tool for quality assessment of beef cattle on bulk of the sample and through-packages, because this technique is also widely applied to measure sensorial parameters, such as flavor, juiciness and tenderness, and physicochemical parameters, cooking loss, fat and moisture content, and instrumental tenderness using Warner Bratzler shear force. Copyright © 2016 John Wiley & Sons, Ltd. Copyright © 2016 John Wiley & Sons, Ltd.

Structure and Charge Hopping Dynamics in Green Rust

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wander, Matthew C; Rosso, Kevin M; Schoonen, Martin A

Green rust is a family of mixed-valent iron phases formed by a number of abiotic and biotic processes under alkaline suboxic conditions. Due to its high Fe 2+ content, green rust is a potentially important phase for pollution remediation by serving as a powerful electron donor for reductive transformation. However, mechanisms of oxidation of this material are poorly understood. An essential component of the green rust structure is a mixed-valent brucite-like Fe(OH) 2 sheet comprised of a two dimensional network of edge-sharing iron octahedra. Room temperature Mössbauer spectra show a characteristic signature for intermediate valence on the iron atoms inmore » this sheet, indicative of a Fe 2+-Fe 3+ valence interchange reaction faster than approximately 10 7 s -1. Using Fe(OH) 2 as structural analogue for reduced green rust, we performed Hartree-Fock calculations on periodic slab models and cluster representations to determine the structure and hopping mobility of Fe 3+ hole polarons in this material, providing a first principles assessment of the Fe 2+-Fe 3+ valence interchange reaction rate. The calculations show that among three possible symmetry unique iron-to-iron hops within a sheet, a hop to next-nearest neighbors at an intermediate distance of 5.6 Å is the fastest. The predicted rate is on the order of 10 12 s -1 consistent the Mössbauer-based constraint. All other possibilities, including hopping across interlayer spaces, are predicted to be slower than 10 7 s -1. Collectively, the findings suggest the possibility of hole self-diffusion along sheets as a mechanism for regeneration of lattice Fe 2+ sites, consistent with previous experimental observations of edge-inward progressive oxidation of green rust.« less

Behavior of Industrial Steel Rack Connections

NASA Astrophysics Data System (ADS)

Shah, S. N. R.; Ramli Sulong, N. H.; Khan, R.; Jumaat, M. Z.; Shariati, M.

2016-03-01

Beam-to-column connections (BCCs) used in steel pallet racks (SPRs) play a significant role to maintain the stability of rack structures in the down-aisle direction. The variety in the geometry of commercially available beam end connectors hampers the development of a generalized analytic design approach for SPR BCCs. The experimental prediction of flexibility in SPR BCCs is prohibitively expensive and difficult for all types of commercially available beam end connectors. A suitable solution to derive a particular uniform M-θ relationship for each connection type in terms of geometric parameters may be achieved through finite element (FE) modeling. This study first presents a comprehensive description of the experimental investigations that were performed and used as the calibration bases for the numerical study that constituted its main contribution. A three dimensioned (3D) non-linear finite element (FE) model was developed and calibrated against the experimental results. The FE model took into account material nonlinearities, geometrical properties and large displacements. Comparisons between numerical and experimental data for observed failure modes and M-θ relationship showed close agreement. The validated FE model was further extended to perform parametric analysis to identify the effects of various parameters which may affect the overall performance of the connection.

Melamine-based dendrimer amine-modified magnetic nanoparticles as an efficient Pb(II) adsorbent for wastewater treatment: Adsorption optimization by response surface methodology.

PubMed

Jiryaei Sharahi, Fatemeh; Shahbazi, Afsaneh

2017-12-01

Magnetic Fe 3 O 4 nanoparticles with an average diameter of 64 nm was synthesized solvothermically and subsequently modified with melamine-based dendrimer amine (MDA-Fe 3 O 4 ) via grafting method. The synthesized materials were characterized using DLS, SEM, XRD, FTIR, VSM, TGA and elemental analysis techniques. The MDA-Fe 3 O 4 was employed for the efficient removal of Pb(II) ions from an aqueous solution. The adsorption efficiency was investigated in relation to the independent variables of Pb(II) concentration (80-250 mg L -1 ), pH of the solution (3-7), adsorbent dosage (0.1-0.5 g L -1 ) and temperature (10-40 °C) via a central composite design (CCD) using response surface methodology (RSM). The significance of independent variables and their interactions was tested using ANOVA at a 95% confidence limit (α = 0.05). A second-order quadratic model was established to predict the adsorption efficiency. Under the optimum condition (initial Pb(II) concentration = 110 mg L -1 , MDA-Fe 3 O 4 dosage = 0.49 g L -1 , pH = 5 and temperature = 30 °C) a removal percentage of 85.6% was obtained. The isotherm data fitted well to the Freundlich model within the concentration range of the experimental study. A maximum adsorption capacity of 333.3 mg g -1 was predicted by the Langmuir model. The adsorption rate of Pb(II) ions onto MDA-Fe 3 O 4 was in good agreement with the pseudo-second-order model (R 2  = 0.999; k 2  = 4.7 × 10 -4  g mg -1 min -1 ). Thermodynamically, adsorption was spontaneous and endothermic. The MDA-Fe 3 O 4 was successfully regenerated using 0.3 M HCl with little loss of adsorption capacity (≈7%) for five successive adsorption cycles. Copyright © 2017 Elsevier Ltd. All rights reserved.

An Assessment of the General Applicability of the Relationship Between Nucleation of CO Bubbles and Mass Transfer of Phosphorus in Liquid Iron Alloys

NASA Astrophysics Data System (ADS)

Gu, Kezhuan; Dogan, Neslihan; Coley, Kenneth S.

2018-06-01

The current paper seeks to demonstrate the general applicability of the authors' recently developed treatment of surface renewal during decarburization of Fe-C-S alloys and its effect on the mass transport of phosphorus in the metal phase. The proposed model employs a quantitative model of CO bubble nucleation in the metal to predict the rate of surface renewal, which can then in turn be used to predict the mass-transfer coefficient for phosphorus. A model of mixed transport control in the slag and metal phases was employed to investigate the dephosphorization kinetics between a liquid iron alloy and oxidizing slag. Based on previous studies of the mass-transfer coefficient of FeO in the slag, it was possible to separate the mass transfer coefficient of phosphorus in metal phase, km , from the overall mass-transfer coefficient k_{{o}} . Using this approach, km was investigated under a wide range of conditions and shown to be represented reasonably by the mechanism proposed. The mass-transfer model was tested against results from the literature over a wide range of conditions. The analysis showed that the FeO content in the slag, silicon in the metal and the experimental temperature have strong impact on, km , almost entirely because of their effect on decarburization behavior.

Computer-Aided Design of Manufacturing Chain Based on Closed Die Forging for Hardly Deformable Cu-Based Alloys

NASA Astrophysics Data System (ADS)

Pietrzyk, Maciej; Kuziak, Roman; Pidvysots'kyy, Valeriy; Nowak, Jarosław; Węglarczyk, Stanisław; Drozdowski, Krzysztof

2013-07-01

Two copper-based alloys were considered, Cu-1 pct Cr and Cu-0.7 pct Cr-1 pct Si-2 pct Ni. The thermal, electrical, and mechanical properties of these alloys are given in the paper and compared to pure copper and steel. The role of aging and precipitation kinetics in hardening of the alloys is discussed based upon the developed model. Results of plastometric tests performed at various temperatures and various strain rates are presented. The effect of the initial microstructure on the flow stress was investigated. Rheologic models for the alloys were developed. A finite element (FE) model based on the Norton-Hoff visco-plastic flow rule was applied to the simulation of forging of the alloys. Analysis of the die wear for various processes of hot and cold forging is presented as well. A microstructure evolution model was implemented into the FE code, and the microstructure and mechanical properties of final products were predicted. Various variants of the manufacturing cycles were considered. These include different preheating schedules, hot forging, cold forging, and aging. All variants were simulated using the FE method and loads, die filling, tool wear, and mechanical properties of products were predicted. Three variants giving the best combination of forging parameters were selected and industrial trials were performed. The best manufacturing technology for the copper-based alloys is proposed.

An Assessment of the General Applicability of the Relationship Between Nucleation of CO Bubbles and Mass Transfer of Phosphorus in Liquid Iron Alloys

NASA Astrophysics Data System (ADS)

Gu, Kezhuan; Dogan, Neslihan; Coley, Kenneth S.

2018-02-01

The current paper seeks to demonstrate the general applicability of the authors' recently developed treatment of surface renewal during decarburization of Fe-C-S alloys and its effect on the mass transport of phosphorus in the metal phase. The proposed model employs a quantitative model of CO bubble nucleation in the metal to predict the rate of surface renewal, which can then in turn be used to predict the mass-transfer coefficient for phosphorus. A model of mixed transport control in the slag and metal phases was employed to investigate the dephosphorization kinetics between a liquid iron alloy and oxidizing slag. Based on previous studies of the mass-transfer coefficient of FeO in the slag, it was possible to separate the mass transfer coefficient of phosphorus in metal phase, km , from the overall mass-transfer coefficient k_{{o}} . Using this approach, km was investigated under a wide range of conditions and shown to be represented reasonably by the mechanism proposed. The mass-transfer model was tested against results from the literature over a wide range of conditions. The analysis showed that the FeO content in the slag, silicon in the metal and the experimental temperature have strong impact on, km , almost entirely because of their effect on decarburization behavior.

EXTREMELY METAL-POOR STARS AND A HIERARCHICAL CHEMICAL EVOLUTION MODEL

DOE Office of Scientific and Technical Information (OSTI.GOV)

Komiya, Yutaka

2011-07-20

Early phases of the chemical evolution of the Galaxy and formation history of extremely metal-poor (EMP) stars are investigated using hierarchical galaxy formation models. We build a merger tree of the Galaxy according to the extended Press-Schechter theory. We follow the chemical evolution along the tree and compare the model results to the metallicity distribution function and abundance ratio distribution of the Milky Way halo. We adopt three different initial mass functions (IMFs). In a previous study, we argued that the typical mass, M{sub md}, of EMP stars should be high, M{sub md} {approx} 10 M{sub sun}, based on studiesmore » of binary origin carbon-rich EMP stars. In this study, we show that only the high-mass IMF can explain an observed small number of EMP stars. For relative element abundances, the high-mass IMF and the Salpeter IMF predict similar distributions. We also investigate dependence on nucleosynthetic yields of supernovae (SNe). The theoretical SN yields by Kobayashi et al. and Chieffi and Limongi show reasonable agreement with observations for {alpha}-elements. Our model predicts a significant scatter of element abundances at [Fe/H] < -3. We adopted the stellar yields derived in the work of Francois et al., which produce the best agreement between the observational data and the one-zone chemical evolution model. Their yields well reproduce a trend of the averaged abundances of EMP stars but predict much larger scatter than do the observations. The model with hypernovae predicts Zn abundance, in agreement with the observations, but other models predict lower [Zn/Fe]. Ejecta from the hypernovae with large explosion energy is mixed in large mass and decreases the scatter of the element abundances.« less

Power flow as a complement to statistical energy analysis and finite element analysis

NASA Technical Reports Server (NTRS)

Cuschieri, J. M.

1987-01-01

Present methods of analysis of the structural response and the structure-borne transmission of vibrational energy use either finite element (FE) techniques or statistical energy analysis (SEA) methods. The FE methods are a very useful tool at low frequencies where the number of resonances involved in the analysis is rather small. On the other hand SEA methods can predict with acceptable accuracy the response and energy transmission between coupled structures at relatively high frequencies where the structural modal density is high and a statistical approach is the appropriate solution. In the mid-frequency range, a relatively large number of resonances exist which make finite element method too costly. On the other hand SEA methods can only predict an average level form. In this mid-frequency range a possible alternative is to use power flow techniques, where the input and flow of vibrational energy to excited and coupled structural components can be expressed in terms of input and transfer mobilities. This power flow technique can be extended from low to high frequencies and this can be integrated with established FE models at low frequencies and SEA models at high frequencies to form a verification of the method. This method of structural analysis using power flo and mobility methods, and its integration with SEA and FE analysis is applied to the case of two thin beams joined together at right angles.

Model calibration for a soft elastomeric capacitor sensor considering slippage under fatigue cracks

NASA Astrophysics Data System (ADS)

Kong, Xiangxiong; Li, Jian; Bennett, Caroline; Collins, William; Laflamme, Simon

2016-04-01

A newly-developed soft elastomeric capacitor (SEC) strain sensor has shown promise in fatigue crack monitoring. The SECs exhibit high levels of ductility and hence do not break under excessive strain when the substrate cracks due to slippage or de-bonding between the sensor and epoxy. The actual strain experienced by a SEC depends on the amount of slippage, which is difficult to simulate numerically, making it challenging to accurately predict the response of a SEC near a crack. In this paper, a two-step approach is proposed to simulate the capacitance response of a SEC. First, a finite element (FE) model of a steel compact tension specimen was analyzed under cyclic loading while the cracking process was simulated based on an element removal technique. Second, a rectangular boundary was defined near the crack region. The SEC outside the boundary was assumed to have perfect bond with the specimen, while that inside the boundary was assumed to deform freely due to slippage. A second FE model was then established to simulate the response of the SEC within the boundary subject to displacements at the boundary from the first FE model. The total simulated capacitance was computed from the model results by combining the computed capacitance inside and outside the boundary. The performance of the simulation incorporating slippage was evaluated by comparing the model results with the experimental data from the test performed on a compact tension specimen. The FE model considering slippage showed results that matched the experimental findings more closely than the FE model that did not consider slippage.

Tissue material properties and computational modelling of the human tibiofemoral joint: a critical review

PubMed Central

Akhtar, Riaz; Comerford, Eithne J.; Bates, Karl T.

2018-01-01

Understanding how structural and functional alterations of individual tissues impact on whole-joint function is challenging, particularly in humans where direct invasive experimentation is difficult. Finite element (FE) computational models produce quantitative predictions of the mechanical and physiological behaviour of multiple tissues simultaneously, thereby providing a means to study changes that occur through healthy ageing and disease such as osteoarthritis (OA). As a result, significant research investment has been placed in developing such models of the human knee. Previous work has highlighted that model predictions are highly sensitive to the various inputs used to build them, particularly the mathematical definition of material properties of biological tissues. The goal of this systematic review is two-fold. First, we provide a comprehensive summation and evaluation of existing linear elastic material property data for human tibiofemoral joint tissues, tabulating numerical values as a reference resource for future studies. Second, we review efforts to model tibiofemoral joint mechanical behaviour through FE modelling with particular focus on how studies have sourced tissue material properties. The last decade has seen a renaissance in material testing fuelled by development of a variety of new engineering techniques that allow the mechanical behaviour of both soft and hard tissues to be characterised at a spectrum of scales from nano- to bulk tissue level. As a result, there now exists an extremely broad range of published values for human tibiofemoral joint tissues. However, our systematic review highlights gaps and ambiguities that mean quantitative understanding of how tissue material properties alter with age and OA is limited. It is therefore currently challenging to construct FE models of the knee that are truly representative of a specific age or disease-state. Consequently, recent tibiofemoral joint FE models have been highly generic in terms of material properties even relying on non-human data from multiple species. We highlight this by critically evaluating current ability to quantitatively compare and model (1) young and old and (2) healthy and OA human tibiofemoral joints. We suggest that future research into both healthy and diseased knee function will benefit greatly from a subject- or cohort-specific approach in which FE models are constructed using material properties, medical imagery and loading data from cohorts with consistent demographics and/or disease states. PMID:29379690

Tissue material properties and computational modelling of the human tibiofemoral joint: a critical review.

PubMed

Peters, Abby E; Akhtar, Riaz; Comerford, Eithne J; Bates, Karl T

2018-01-01

Understanding how structural and functional alterations of individual tissues impact on whole-joint function is challenging, particularly in humans where direct invasive experimentation is difficult. Finite element (FE) computational models produce quantitative predictions of the mechanical and physiological behaviour of multiple tissues simultaneously, thereby providing a means to study changes that occur through healthy ageing and disease such as osteoarthritis (OA). As a result, significant research investment has been placed in developing such models of the human knee. Previous work has highlighted that model predictions are highly sensitive to the various inputs used to build them, particularly the mathematical definition of material properties of biological tissues. The goal of this systematic review is two-fold. First, we provide a comprehensive summation and evaluation of existing linear elastic material property data for human tibiofemoral joint tissues, tabulating numerical values as a reference resource for future studies. Second, we review efforts to model tibiofemoral joint mechanical behaviour through FE modelling with particular focus on how studies have sourced tissue material properties. The last decade has seen a renaissance in material testing fuelled by development of a variety of new engineering techniques that allow the mechanical behaviour of both soft and hard tissues to be characterised at a spectrum of scales from nano- to bulk tissue level. As a result, there now exists an extremely broad range of published values for human tibiofemoral joint tissues. However, our systematic review highlights gaps and ambiguities that mean quantitative understanding of how tissue material properties alter with age and OA is limited. It is therefore currently challenging to construct FE models of the knee that are truly representative of a specific age or disease-state. Consequently, recent tibiofemoral joint FE models have been highly generic in terms of material properties even relying on non-human data from multiple species. We highlight this by critically evaluating current ability to quantitatively compare and model (1) young and old and (2) healthy and OA human tibiofemoral joints. We suggest that future research into both healthy and diseased knee function will benefit greatly from a subject- or cohort-specific approach in which FE models are constructed using material properties, medical imagery and loading data from cohorts with consistent demographics and/or disease states.

Galactic evolution of oxygen. OH lines in 3D hydrodynamical model atmospheres

NASA Astrophysics Data System (ADS)

González Hernández, J. I.; Bonifacio, P.; Ludwig, H.-G.; Caffau, E.; Behara, N. T.; Freytag, B.

2010-09-01

Context. Oxygen is the third most common element in the Universe. The measurement of oxygen lines in metal-poor unevolved stars, in particular near-UV OH lines, can provide invaluable information about the properties of the Early Galaxy. Aims: Near-UV OH lines constitute an important tool to derive oxygen abundances in metal-poor dwarf stars. Therefore, it is important to correctly model the line formation of OH lines, especially in metal-poor stars, where 3D hydrodynamical models commonly predict cooler temperatures than plane-parallel hydrostatic models in the upper photosphere. Methods: We have made use of a grid of 52 3D hydrodynamical model atmospheres for dwarf stars computed with the code CO5BOLD, extracted from the more extended CIFIST grid. The 52 models cover the effective temperature range 5000-6500 K, the surface gravity range 3.5-4.5 and the metallicity range -3 < [Fe/H] < 0. Results: We determine 3D-LTE abundance corrections in all 52 3D models for several OH lines and ion{Fe}{i} lines of different excitation potentials. These 3D-LTE corrections are generally negative and reach values of roughly -1 dex (for the OH 3167 with excitation potential of approximately 1 eV) for the higher temperatures and surface gravities. Conclusions: We apply these 3D-LTE corrections to the individual O abundances derived from OH lines of a sample the metal-poor dwarf stars reported in Israelian et al. (1998, ApJ, 507, 805), Israelian et al. (2001, ApJ, 551, 833) and Boesgaard et al. (1999, AJ, 117, 492) by interpolating the stellar parameters of the dwarfs in the grid of 3D-LTE corrections. The new 3D-LTE [O/Fe] ratio still keeps a similar trend as the 1D-LTE, i.e., increasing towards lower [Fe/H] values. We applied 1D-NLTE corrections to 3D ion{Fe}{i} abundances and still see an increasing [O/Fe] ratio towards lower metallicites. However, the Galactic [O/Fe] ratio must be revisited once 3D-NLTE corrections become available for OH and Fe lines for a grid of 3D hydrodynamical model atmospheres.

An eFTD-VP framework for efficiently generating patient-specific anatomically detailed facial soft tissue FE mesh for craniomaxillofacial surgery simulation

PubMed Central

Zhang, Xiaoyan; Kim, Daeseung; Shen, Shunyao; Yuan, Peng; Liu, Siting; Tang, Zhen; Zhang, Guangming; Zhou, Xiaobo; Gateno, Jaime

2017-01-01

Accurate surgical planning and prediction of craniomaxillofacial surgery outcome requires simulation of soft tissue changes following osteotomy. This can only be achieved by using an anatomically detailed facial soft tissue model. The current state-of-the-art of model generation is not appropriate to clinical applications due to the time-intensive nature of manual segmentation and volumetric mesh generation. The conventional patient-specific finite element (FE) mesh generation methods are to deform a template FE mesh to match the shape of a patient based on registration. However, these methods commonly produce element distortion. Additionally, the mesh density for patients depends on that of the template model. It could not be adjusted to conduct mesh density sensitivity analysis. In this study, we propose a new framework of patient-specific facial soft tissue FE mesh generation. The goal of the developed method is to efficiently generate a high-quality patient-specific hexahedral FE mesh with adjustable mesh density while preserving the accuracy in anatomical structure correspondence. Our FE mesh is generated by eFace template deformation followed by volumetric parametrization. First, the patient-specific anatomically detailed facial soft tissue model (including skin, mucosa, and muscles) is generated by deforming an eFace template model. The adaptation of the eFace template model is achieved by using a hybrid landmark-based morphing and dense surface fitting approach followed by a thin-plate spline interpolation. Then, high-quality hexahedral mesh is constructed by using volumetric parameterization. The user can control the resolution of hexahedron mesh to best reflect clinicians’ need. Our approach was validated using 30 patient models and 4 visible human datasets. The generated patient-specific FE mesh showed high surface matching accuracy, element quality, and internal structure matching accuracy. They can be directly and effectively used for clinical simulation of facial soft tissue change. PMID:29027022

An eFTD-VP framework for efficiently generating patient-specific anatomically detailed facial soft tissue FE mesh for craniomaxillofacial surgery simulation.

PubMed

Zhang, Xiaoyan; Kim, Daeseung; Shen, Shunyao; Yuan, Peng; Liu, Siting; Tang, Zhen; Zhang, Guangming; Zhou, Xiaobo; Gateno, Jaime; Liebschner, Michael A K; Xia, James J

2018-04-01

Accurate surgical planning and prediction of craniomaxillofacial surgery outcome requires simulation of soft tissue changes following osteotomy. This can only be achieved by using an anatomically detailed facial soft tissue model. The current state-of-the-art of model generation is not appropriate to clinical applications due to the time-intensive nature of manual segmentation and volumetric mesh generation. The conventional patient-specific finite element (FE) mesh generation methods are to deform a template FE mesh to match the shape of a patient based on registration. However, these methods commonly produce element distortion. Additionally, the mesh density for patients depends on that of the template model. It could not be adjusted to conduct mesh density sensitivity analysis. In this study, we propose a new framework of patient-specific facial soft tissue FE mesh generation. The goal of the developed method is to efficiently generate a high-quality patient-specific hexahedral FE mesh with adjustable mesh density while preserving the accuracy in anatomical structure correspondence. Our FE mesh is generated by eFace template deformation followed by volumetric parametrization. First, the patient-specific anatomically detailed facial soft tissue model (including skin, mucosa, and muscles) is generated by deforming an eFace template model. The adaptation of the eFace template model is achieved by using a hybrid landmark-based morphing and dense surface fitting approach followed by a thin-plate spline interpolation. Then, high-quality hexahedral mesh is constructed by using volumetric parameterization. The user can control the resolution of hexahedron mesh to best reflect clinicians' need. Our approach was validated using 30 patient models and 4 visible human datasets. The generated patient-specific FE mesh showed high surface matching accuracy, element quality, and internal structure matching accuracy. They can be directly and effectively used for clinical simulation of facial soft tissue change.

The combined application of the Caco-2 cell bioassay coupled with in vivo (Gallus gallus) feeding trial represents an effective approach to predicting Fe bioavailability in humans

USDA-ARS?s Scientific Manuscript database

Research methods that predict Fe bioavailability for humans can be extremely useful in evaluating food fortification strategies, developing Fe-biofortified enhanced staple food crops and assessing the Fe bioavailability of meal plans that include such crops. In this review, research from four recent...

Effect of nickel on point defects diffusion in Fe – Ni alloys

DOE PAGES

Anento, Napoleon; Serra, Anna; Osetsky, Yury N.

2017-05-05

Iron-Nickel alloys are perspective alloys as nuclear energy structural materials because of their good radiation damage tolerance and mechanical properties. Understanding of experimentally observed features such as the effect of Ni content to radiation defects evolution is essential for developing predictive models of radiation. Recently an atomic-scale modelling study has revealed one particular mechanism of Ni effect related to the reduced mobility of clusters of interstitial atoms in Fe-Ni alloys. In this paper we present results of the microsecond-scale molecular dynamics study of point defects, i.e. vacancies and self-interstitial atoms, diffusion in Fe-Ni alloys. It is found that the additionmore » of Ni atoms affects diffusion processes: diffusion of vacancies is enhanced in the presence of Ni, whereas diffusion of interstitials is reduced and these effects increase at high Ni concentration and low temperature. As a result, the role of Ni solutes in radiation damage evolution in Fe-Ni alloys is discussed.« less

Toward a Mechanistic Understanding of Anaerobic Nitrate-Dependent Iron Oxidation: Balancing Electron Uptake and Detoxification

PubMed Central

Carlson, Hans K.; Clark, Iain C.; Melnyk, Ryan A.; Coates, John D.

2011-01-01

The anaerobic oxidation of Fe(II) by subsurface microorganisms is an important part of biogeochemical cycling in the environment, but the biochemical mechanisms used to couple iron oxidation to nitrate respiration are not well understood. Based on our own work and the evidence available in the literature, we propose a mechanistic model for anaerobic nitrate-dependent iron oxidation. We suggest that anaerobic iron-oxidizing microorganisms likely exist along a continuum including: (1) bacteria that inadvertently oxidize Fe(II) by abiotic or biotic reactions with enzymes or chemical intermediates in their metabolic pathways (e.g., denitrification) and suffer from toxicity or energetic penalty, (2) Fe(II) tolerant bacteria that gain little or no growth benefit from iron oxidation but can manage the toxic reactions, and (3) bacteria that efficiently accept electrons from Fe(II) to gain a growth advantage while preventing or mitigating the toxic reactions. Predictions of the proposed model are highlighted and experimental approaches are discussed. PMID:22363331

Finite element modeling of a 3D coupled foot-boot model.

PubMed

Qiu, Tian-Xia; Teo, Ee-Chon; Yan, Ya-Bo; Lei, Wei

2011-12-01

Increasingly, musculoskeletal models of the human body are used as powerful tools to study biological structures. The lower limb, and in particular the foot, is of interest because it is the primary physical interaction between the body and the environment during locomotion. The goal of this paper is to adopt the finite element (FE) modeling and analysis approaches to create a state-of-the-art 3D coupled foot-boot model for future studies on biomechanical investigation of stress injury mechanism, foot wear design and parachute landing fall simulation. In the modeling process, the foot-ankle model with lower leg was developed based on Computed Tomography (CT) images using ScanIP, Surfacer and ANSYS. Then, the boot was represented by assembling the FE models of upper, insole, midsole and outsole built based on the FE model of the foot-ankle, and finally the coupled foot-boot model was generated by putting together the models of the lower limb and boot. In this study, the FE model of foot and ankle was validated during balance standing. There was a good agreement in the overall patterns of predicted and measured plantar pressure distribution published in literature. The coupled foot-boot model will be fully validated in the subsequent works under both static and dynamic loading conditions for further studies on injuries investigation in military and sports, foot wear design and characteristics of parachute landing impact in military. Copyright © 2011 IPEM. Published by Elsevier Ltd. All rights reserved.

Connecting mechanics and bone cell activities in the bone remodeling process: an integrated finite element modeling.

PubMed

Hambli, Ridha

2014-01-01

Bone adaptation occurs as a response to external loadings and involves bone resorption by osteoclasts followed by the formation of new bone by osteoblasts. It is directly triggered by the transduction phase by osteocytes embedded within the bone matrix. The bone remodeling process is governed by the interactions between osteoblasts and osteoclasts through the expression of several autocrine and paracrine factors that control bone cell populations and their relative rate of differentiation and proliferation. A review of the literature shows that despite the progress in bone remodeling simulation using the finite element (FE) method, there is still a lack of predictive models that explicitly consider the interaction between osteoblasts and osteoclasts combined with the mechanical response of bone. The current study attempts to develop an FE model to describe the bone remodeling process, taking into consideration the activities of osteoclasts and osteoblasts. The mechanical behavior of bone is described by taking into account the bone material fatigue damage accumulation and mineralization. A coupled strain-damage stimulus function is proposed, which controls the level of autocrine and paracrine factors. The cellular behavior is based on Komarova et al.'s (2003) dynamic law, which describes the autocrine and paracrine interactions between osteoblasts and osteoclasts and computes cell population dynamics and changes in bone mass at a discrete site of bone remodeling. Therefore, when an external mechanical stress is applied, bone formation and resorption is governed by cells dynamic rather than adaptive elasticity approaches. The proposed FE model has been implemented in the FE code Abaqus (UMAT routine). An example of human proximal femur is investigated using the model developed. The model was able to predict final human proximal femur adaptation similar to the patterns observed in a human proximal femur. The results obtained reveal complex spatio-temporal bone adaptation. The proposed FEM model gives insight into how bone cells adapt their architecture to the mechanical and biological environment.

Experiments Using a Ground-Based Electrostatic Levitator and Numerical Modeling of Melt Convection for the Iron-Cobalt System in Support of Space Experiments

NASA Astrophysics Data System (ADS)

Lee, Jonghyun; SanSoucie, Michael P.

2017-08-01

Materials research is being conducted using an electromagnetic levitator installed in the International Space Station. Various metallic alloys were tested to elucidate unknown links among the structures, processes, and properties. To accomplish the mission of these space experiments, several ground-based activities have been carried out. This article presents some of our ground-based supporting experiments and numerical modeling efforts. Mass evaporation of Fe50Co50, one of flight compositions, was predicted numerically and validated by the tests using an electrostatic levitator (ESL). The density of various compositions within the Fe-Co system was measured with ESL. These results are being served as reference data for the space experiments. The convection inside a electromagnetically-levitated droplet was also modeled to predict the flow status, shear rate, and convection velocity under various process parameters, which is essential information for designing and analyzing the space experiments of some flight compositions influenced by convection.

A Fatigue Life Prediction Model of Welded Joints under Combined Cyclic Loading

NASA Astrophysics Data System (ADS)

Goes, Keurrie C.; Camarao, Arnaldo F.; Pereira, Marcos Venicius S.; Ferreira Batalha, Gilmar

2011-01-01

A practical and robust methodology is developed to evaluate the fatigue life in seam welded joints when subjected to combined cyclic loading. The fatigue analysis was conducted in virtual environment. The FE stress results from each loading were imported to fatigue code FE-Fatigue and combined to perform the fatigue life prediction using the S x N (stress x life) method. The measurement or modelling of the residual stresses resulting from the welded process is not part of this work. However, the thermal and metallurgical effects, such as distortions and residual stresses, were considered indirectly through fatigue curves corrections in the samples investigated. A tube-plate specimen was submitted to combined cyclic loading (bending and torsion) with constant amplitude. The virtual durability analysis result was calibrated based on these laboratory tests and design codes such as BS7608 and Eurocode 3. The feasibility and application of the proposed numerical-experimental methodology and contributions for the technical development are discussed. Major challenges associated with this modelling and improvement proposals are finally presented.

A statistical motion model based on biomechanical simulations for data fusion during image-guided prostate interventions.

PubMed

Hu, Yipeng; Morgan, Dominic; Ahmed, Hashim Uddin; Pendsé, Doug; Sahu, Mahua; Allen, Clare; Emberton, Mark; Hawkes, David; Barratt, Dean

2008-01-01

A method is described for generating a patient-specific, statistical motion model (SMM) of the prostate gland. Finite element analysis (FEA) is used to simulate the motion of the gland using an ultrasound-based 3D FE model over a range of plausible boundary conditions and soft-tissue properties. By applying principal component analysis to the displacements of the FE mesh node points inside the gland, the simulated deformations are then used as training data to construct the SMM. The SMM is used to both predict the displacement field over the whole gland and constrain a deformable surface registration algorithm, given only a small number of target points on the surface of the deformed gland. Using 3D transrectal ultrasound images of the prostates of five patients, acquired before and after imposing a physical deformation, to evaluate the accuracy of predicted landmark displacements, the mean target registration error was found to be less than 1.9 mm.

Modelling low velocity impact induced damage in composite laminates

NASA Astrophysics Data System (ADS)

Shi, Yu; Soutis, Constantinos

2017-12-01

The paper presents recent progress on modelling low velocity impact induced damage in fibre reinforced composite laminates. It is important to understand the mechanisms of barely visible impact damage (BVID) and how it affects structural performance. To reduce labour intensive testing, the development of finite element (FE) techniques for simulating impact damage becomes essential and recent effort by the composites research community is reviewed in this work. The FE predicted damage initiation and propagation can be validated by Non Destructive Techniques (NDT) that gives confidence to the developed numerical damage models. A reliable damage simulation can assist the design process to optimise laminate configurations, reduce weight and improve performance of components and structures used in aircraft construction.

On the relevance of modeling viscoelastic bending behavior in finite element forming simulation of continuously fiber reinforced thermoplastics

NASA Astrophysics Data System (ADS)

Dörr, Dominik; Schirmaier, Fabian J.; Henning, Frank; Kärger, Luise

2017-10-01

Finite Element (FE) forming simulation offers the possibility of a detailed analysis of the deformation behavior of multilayered thermoplastic blanks during forming, considering material behavior and process conditions. Rate-dependent bending behavior is a material characteristic, which is so far not considered in FE forming simulation of pre-impregnated, continuously fiber reinforced polymers (CFRPs). Therefore, an approach for modeling viscoelastic bending behavior in FE composite forming simulation is presented in this work. The presented approach accounts for the distinct rate-dependent bending behavior of e.g. thermoplastic CFRPs at process conditions. The approach is based on a Voigt-Kelvin (VK) and a generalized Maxwell (GM) approach, implemented within a FE forming simulation framework implemented in several user-subroutines of the commercially available FE solver Abaqus. The VK, GM, as well as purely elastic bending modeling approaches are parameterized according to dynamic bending characterization results for a PA6-CF UD-tape. It is found that only the GM approach is capable to represent the bending deformation characteristic for all of the considered bending deformation rates. The parameterized bending modeling approaches are applied to a hemisphere test and to a generic geometry. A comparison of the forming simulation results of the generic geometry to experimental tests show a good agreement between simulation and experiments. Furthermore, the simulation results reveal that especially a correct modeling of the initial bending stiffness is relevant for the prediction of wrinkling behavior, as a similar onset of wrinkles is observed for the GM, the VK and an elastic approach, fitted to the stiffness observed in the dynamic rheometer test for low curvatures. Hence, characterization and modeling of rate-dependent bending behavior is crucial for FE forming simulation of thermoplastic CFRPs.

Molecular Spintronics: Theory of Spin-Dependent Electron Transport in Fe/BDT/Fe Molecular Wire Systems

NASA Astrophysics Data System (ADS)

Dalgleish, Hugh; Kirczenow, George

2004-03-01

Metal/Molecule/Metal junction systems forming molecular wires are currently the focus of intense study. Recently, spin-dependent electron transport in molecular wires with magnetic Ni electrodes has been studied theoretically, and spin-valve effects have been predicted.* Here we explore theoretically another magnetic molecular wire system, namely, ferromagnetic Fe nano-contacts bridged with 1,4-benzene-dithiolate (BDT). We estimate the essential structural and electronic parameters for this system based on ab initio density functional calculations (DFT) for some simple model systems involving thiol groups and Fe clusters as well as semi-empirical considerations and the known electronic structure of bulk Fe. We then use Lippmann-Schwinger and Green's function techniques together with the Landauer formalism to study spin-dependent transport. *E. G. Emberly and G. Kirczenow, Chem. Phys. 281, 311 (2002); R. Pati, L. Senapati, P.M. Ajayan and S.K. Nayak, Phys. Rev. B68, 100407 (2003).

Off-plane polarization ordering in metal chalcogen diphosphates from bulk to monolayer

NASA Astrophysics Data System (ADS)

Song, Wenshen; Fei, Ruixiang; Yang, Li

2017-12-01

Vertically (off-plane) ferroelectric ordering in ultrathin films has been pursued for decades. We predict the existence of intrinsic vertical polarization orderings in ultrathin metal chalcogen-diphosphates (MCDs). Taking CuInP2Se6 as an example, the first-principles calculation and electrostatic-energy model show that, under the open-circuit boundary condition, the ground state of bulk CuInP2Se6 is ferroelectric (FE) while that of monolayer is antiferroelectric (AFE), and the critical thickness for this FE/AFE transition is around six layers. Interestingly, under the closed-circuit boundary condition, the FE state can hold even for monolayer. Particularly, because of the small energy difference but the large barrier between FE and AFE orderings, the FE state can be stabilized in a free-standing monolayer, giving rise to intrinsic, off-plane two-dimensional ferroelectrics. Applying Monte Carlo simulations, we further calculate the ferroelectric Curie temperature (Tc) and electric hysteresis.

Quantifying reactive transport processes governing arsenic mobility in a Bengal Delta aquifer

NASA Astrophysics Data System (ADS)

Rawson, Joey; Neidhardt, Harald; Siade, Adam; Berg, Michael; Prommer, Henning

2017-04-01

Over the last few decades significant progress has been made to characterize the extent and severity of groundwater arsenic pollution in S/SE Asia, and to understand the underlying geochemical processes. However, comparably little effort has been made to merge the findings from this research into quantitative frameworks that allow for a process-based quantitative analysis of observed arsenic behavior and predictions of its future fate. Therefore, this study developed and tested field-scale numerical modelling approaches to represent the primary and secondary geochemical processes associated with the reductive dissolution of Fe-oxy(hydr)oxides and the concomitant release of sorbed arsenic. We employed data from an in situ field experiment in the Bengal Delta Plain, which investigated the influence of labile organic matter (sucrose) on the mobility of Fe, Mn, and As. The data collected during the field experiment were used to guide our model development and to constrain the model parameterisation. Our results show that sucrose oxidation coupled to the reductive dissolution of Fe-oxy(hydr)oxides was accompanied by multiple secondary geochemical reactions that are not easily and uniquely identifiable and quantifiable. Those secondary reactions can explain the disparity between the observed Fe and As behavior. Our modelling results suggest that a significant fraction of the released As is scavenged through (co-)precipitation with newly formed Fe-minerals, specifically magnetite, rather than through sorption to pre-existing and freshly precipitated iron minerals.

Prediction of Fracture Initiation in Hot Compression of Burn-Resistant Ti-35V-15Cr-0.3Si-0.1C Alloy

NASA Astrophysics Data System (ADS)

Zhang, Saifei; Zeng, Weidong; Zhou, Dadi; Lai, Yunjin

2015-11-01

An important concern in hot working of metals is whether the desired deformation can be accomplished without fracture of the material. This paper builds a fracture prediction model to predict fracture initiation in hot compression of a burn-resistant beta-stabilized titanium alloy Ti-35V-15Cr-0.3Si-0.1C using a combined approach of upsetting experiments, theoretical failure criteria and finite element (FE) simulation techniques. A series of isothermal compression experiments on cylindrical specimens were conducted in temperature range of 900-1150 °C, strain rate of 0.01-10 s-1 first to obtain fracture samples and primary reduction data. Based on that, a comparison of eight commonly used theoretical failure criteria was made and Oh criterion was selected and coded into a subroutine. FE simulation of upsetting experiments on cylindrical specimens was then performed to determine the fracture threshold values of Oh criterion. By building a correlation between threshold values and the deforming parameters (temperature and strain rate, or Zener-Hollomon parameter), a new fracture prediction model based on Oh criterion was established. The new model shows an exponential decay relationship between threshold values and Zener-Hollomon parameter (Z), and the relative error of the model is less than 15%. This model was then applied successfully in the cogging of Ti-35V-15Cr-0.3Si-0.1C billet.

Model-based Analysis of Mixed Uranium(VI) Reduction by Biotic and Abiotic Pathways During in Situ Bioremediation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhao, Jiao; Scheibe, Timothy D.; Mahadevan, Radhakrishnan

2013-10-24

Uranium bioremediation has emerged as a potential strategy of cleanup of radionuclear contamination worldwide. An integrated geochemical & microbial community model is a promising approach to predict and provide insights into the bioremediation of a complicated natural subsurface. In this study, an integrated column-scale model of uranium bioremediation was developed, taking into account long-term interactions between biotic and abiotic processes. It is also combined with a comprehensive thermodynamic analysis to track the fate and cycling of biogenic species. As compared with other bioremediation models, the model increases the resolution of the connection of microbial community to geochemistry and establishes directmore » quantitative correlation between overall community evolution and geochemical variation, thereby accurately predicting the community dynamics under different sedimentary conditions. The thermodynamic analysis examined a recently identified homogeneous reduction of U(VI) by Fe(II) under dynamic sedimentary conditions across time and space. It shows that the biogenic Fe(II) from Geobacter metabolism can be removed rapidly by the biogenic sulphide from sulfate reducer metabolism, hence constituting one of the reasons that make the abiotic U(VI) reduction thermodynamically infeasible in the subsurface. Further analysis indicates that much higher influent concentrations of both Fe(II) and U(VI) than normal are required to for abiotic U(VI) reduction to be thermodynamically feasible, suggesting that the abiotic reduction cannot be an alternative to the biotic reduction in the remediation of uranium contaminated groundwater.« less

Assessment of compressive failure process of cortical bone materials using damage-based model.

PubMed

Ng, Theng Pin; R Koloor, S S; Djuansjah, J R P; Abdul Kadir, M R

2017-02-01

The main failure factors of cortical bone are aging or osteoporosis, accident and high energy trauma or physiological activities. However, the mechanism of damage evolution coupled with yield criterion is considered as one of the unclear subjects in failure analysis of cortical bone materials. Therefore, this study attempts to assess the structural response and progressive failure process of cortical bone using a brittle damaged plasticity model. For this reason, several compressive tests are performed on cortical bone specimens made of bovine femur, in order to obtain the structural response and mechanical properties of the material. Complementary finite element (FE) model of the sample and test is prepared to simulate the elastic-to-damage behavior of the cortical bone using the brittle damaged plasticity model. The FE model is validated in a comparative method using the predicted and measured structural response as load-compressive displacement through simulation and experiment. FE results indicated that the compressive damage initiated and propagated at central region where maximum equivalent plastic strain is computed, which coincided with the degradation of structural compressive stiffness followed by a vast amount of strain energy dissipation. The parameter of compressive damage rate, which is a function dependent on damage parameter and the plastic strain is examined for different rates. Results show that considering a similar rate to the initial slope of the damage parameter in the experiment would give a better sense for prediction of compressive failure. Copyright © 2016 Elsevier Ltd. All rights reserved.

The effect of ionic interactions on the oxidation of metals in natural waters

NASA Astrophysics Data System (ADS)

Millero, Frank J.

1985-02-01

The effect of ionic interactions of the major components of natural waters on the oxidation of Cu(I) and Fe(II) has been examined. The various ion pairs of these metals have been shown to have different rates of oxidation. For Fe(II), the chloride and sulfate ion pairs are not easily oxidized. The measured decrease in the rate constant at a fixed pH in chloride and sulfate solutions agrees very well with the values predicted. The effect of pH (6 to 8) on the oxidation of Fe(II) in water and seawater have been shown to follow the rate equation -d in [Fe(II)]/dt = k 1β 1α Fe/[H +] + k 2β 2α Fe/[H +] 2 where k1 and k2 are the pseudo first order rate constants, β1 and β2 are the hydrolysis constants for Fe(OH) + and Fe(OH) 0. The value of αFE is the fraction of free Fe 2+. The value of k1 (2.0 ±0.5 min-1) in water and seawater are similar within experimental error. The value of k2 (1.2 × 10 5 min -1) in seawater is 28% of its value in water in reasonable agreement with predictions using an ion pairing model. For the oxidation of Cu(I) a rate equation of the form -d ln [Cu(I)]/dt = k 0α Cu+ k 1β 1α Cu[Cl] was found where k0 (14.1 sec -1) and k1 (3.9 sec -1) are the pseudo first order rate constants for the oxidation of Cu + and CuCl 0, β1 is the formation constant for CuCl 0 and αCu is the fraction of free Cu +. Thus, unlike the results for Fe(II), Cu(I) chloride complexes have measurable rates of oxidation.

Computational chemistry of modified [MFe3S4] and [M2Fe2S4] clusters: assessment of trends in electronic structure and properties.

PubMed

Jensen, Kasper P; Ooi, Bee-Lean; Christensen, Hans E M

2008-12-18

The aim of this work is to understand the molecular evolution of iron-sulfur clusters in terms of electronic structure and function. Metal-substituted models of biological [Fe(4)S(4)] clusters in oxidation states [M(x)Fe(4-x)S(4)](3+/2+/1+) have been studied by density functional theory (M = Cr, Mn, Fe, Co, Ni, Cu, Zn, and Pd, with x = 1 or 2). Most of these clusters have not been characterized before. For those that have been characterized experimentally, very good agreement is obtained, implying that also the predicted structures and properties of new clusters are accurate. Mean absolute errors are 0.024 A for bond lengths ([Fe(4)S(4)], [NiFe(3)S(4)], [CoFe(3)S(4)]) and 0.09 V for shifts in reduction potentials relative to the [Fe(4)S(4)] cluster. All structures form cuboidal geometries similar to the all-iron clusters, except the Pd-substituted clusters, which instead form highly distorted trigonal and tetragonal local sites in compromised, pseudocuboidal geometries. In contrast to other electron-transfer sites, cytochromes, blue copper proteins, and smaller iron-sulfur clusters, we find that the [Fe(4)S(4)] clusters are very insensitive to metal substitution, displaying quite small changes in reorganization energies and reduction potentials upon substitution. Thus, the [Fe(4)S(4)] clusters have an evolutionary advantage in being robust to pollution from other metals, still retaining function. We analyze in detail the electronic structure of individual clusters and rationalize spin couplings and redox activity. Often, several configurations are very close in energy, implying possible use as spin-crossover systems, and spin states are predicted accurately in all but one case ([CuFe(3)S(4)]). The results are anticipated to be helpful in defining new molecular systems with catalytic and magnetic properties.

Computer simulations of postural change, water immersion and bedrest - An integrative approach for understanding the spaceflight response

NASA Technical Reports Server (NTRS)

Leonard, J. I.; Leach, C. S.; Rummel, J. A.

1982-01-01

Mathematical modeling techniques were used to simulate the fluid electrolyte (F-E) responses during gravity unloading. It is shown that the response to weightlessness can best be understood by separately examining the acute (hours to days) and chronic (days to weeks) phases, and assuming the presence of normal, although complex, feedback regulatory processes. Headward shifts of fluid are shown to be primarily responsible for acute body losses of extracellular F-E. Losses of body water are closely related to the volume of fluid shifts from the legs. A diuresis is predicted within the first several hours of hypogravity, and this may be obscured by a reduced F-E intake; on Skylab, early F-E losses occurred primarily by deficit intake.

Thermodynamic modeling and experimental validation of the Fe-Al-Ni-Cr-Mo alloy system

DOE Office of Scientific and Technical Information (OSTI.GOV)

Teng, Zhenke; Zhang, F; Miller, Michael K

2012-01-01

NiAl-type precipitate-strengthened ferritic steels have been known as potential materials for the steam turbine applications. In this study, thermodynamic descriptions of the B2-NiAl type nano-scaled precipitates and body-centered-cubic (BCC) Fe matrix phase for four alloys based on the Fe-Al-Ni-Cr-Mo system were developed as a function of the alloy composition at the aging temperature. The calculated phase structure, composition, and volume fraction were validated by the experimental investigations using synchrotron X-ray diffraction and atom probe tomography. With the ability to accurately predict the key microstructural features related to the mechanical properties in a given alloy system, the established thermodynamic model inmore » the current study may significantly accelerate the alloy design process of the NiAl-strengthened ferritic steels.« less

Structure and magnetic properties of oxychalcogenides A2F2Fe2OQ2 (A = Sr, Ba; Q = S, Se) with Fe2O square planar layers representing an antiferromagnetic checkerboard spin lattice.

PubMed

Kabbour, Houria; Janod, Etienne; Corraze, Benoît; Danot, Michel; Lee, Changhoon; Whangbo, Myung-Hwan; Cario, Laurent

2008-07-02

The oxychalcogenides A2F2Fe2OQ2 (A = Sr, Ba; Q = S, Se), which contain Fe2O square planar layers of the anti-CuO2 type, were predicted using a modular assembly of layered secondary building units and subsequently synthesized. The physical properties of these compounds were characterized using magnetic susceptibility, electrical resistivity, specific heat, (57)Fe Mossbauer, and powder neutron diffraction measurements and also by estimating their exchange interactions on the basis of first-principles density functional theory electronic structure calculations. These compounds are magnetic semiconductors that undergo a long-range antiferromagnetic ordering below 83.6-106.2 K, and their magnetic properties are well-described by a two-dimensional Ising model. The dominant antiferromagnetic spin exchange interaction between S = 2 Fe(2+) ions occurs through corner-sharing Fe-O-Fe bridges. Moreover, the calculated spin exchange interactions show that the A2F2Fe2OQ2 (A = Sr, Ba; Q = S, Se) compounds represent a rare example of a frustrated antiferromagnetic checkerboard lattice.

Accurate abundance determinations in S stars

NASA Astrophysics Data System (ADS)

Neyskens, P.; Van Eck, S.; Plez, B.; Goriely, S.; Siess, L.; Jorissen, A.

2011-12-01

S-type stars are thought to be the first objects, during their evolution on the asymptotic giant branch (AGB), to experience s-process nucleosynthesis and third dredge-ups, and therefore to exhibit s-process signatures in their atmospheres. Until present, the modeling of these processes is subject to large uncertainties. Precise abundance determinations in S stars are of extreme importance for constraining e.g., the depth and the formation of the 13C pocket. In this paper a large grid of MARCS model atmospheres for S stars is used to derive precise abundances of key s-process elements and iron. A first estimation of the atmospheric parameters is obtained using a set of well-chosen photometric and spectroscopic indices for selecting the best model atmosphere of each S star. Abundances are derived from spectral line synthesis, using the selected model atmosphere. Special interest is paid to technetium, an element without stable isotopes. Its detection in stars is considered as the best possible signature that the star effectively populates the thermally-pulsing AGB (TP-AGB) phase of evolution. The derived Tc/Zr abundances are compared, as a function of the derived [Zr/Fe] overabundances, with AGB stellar model predictions. The computed [Zr/Fe] overabundances are in good agreement with the AGB stellar evolution model predictions, while the Tc/Zr abundances are slightly over-predicted. This discrepancy can help to set stronger constraints on nucleosynthesis and mixing mechanisms in AGB stars.

Evidence for Ni-56 yields Co-56 yields Fe-56 decay in type Ia supernovae

NASA Technical Reports Server (NTRS)

Kuchner, Marc J.; Kirshner, Robert P.; Pinto, Philip A.; Leibundgut, Bruno

1994-01-01

In the prevailing picture of Type Ia supernovae (SN Ia), their explosive burning produces Ni-56, and the radioactive decay chain Ni-56 yields Co-56 yields Fe-56 powers the subsequent emission. We test a central feature of this theory by measuring the relative strengths of a (Co III) emission feature near 5900 A and a (Fe III) emission feature near 4700 A. We measure 38 spectra from 13 SN Ia ranging from 48 to 310 days after maximum light. When we compare the observations with a simple multilevel calculation, we find that the observed Fe/Co flux ratio evolves as expected when the Fe-56/Co-56 abundance ratio follows from Ni-56 yields Co-56 yields Fe-56 decay. From this agreement, we conclude that the cobalt and iron atoms we observe through SN Ia emission lines are produced by the radioactive decay of Ni-56, just as predicted by a wide range of models for SN Ia explosions.

Evaluation of Neutron Reactions on Iron Isotopes for CIELO and ENDF/B-VIII.0

DOE PAGES

Herman, M.; Trkov, A.; Capote, R.; ...

2018-02-01

A new suite of evaluations for 54,56,57,58Fe has been developed in the framework of the CIELO international collaboration. New resolved resonance ranges were evaluated for 54Fe and 57Fe, while modifications were applied to resonances in 56Fe. The low energy part of the 56Fe file is almost totally based on measurements. At higher energies in 56Fe and in the whole fast neutron range for minor isotopes the evaluation consists of model predictions carefully adjusted to available experimental data. We also make use of the high quality and well experimentally-constrained dosimetry evaluations from the IRDFF library. Special attention was dedicated to themore » elastic angular distributions, which were found to affect results of the integral benchmarking. The new set of iron evaluations was developed in concert with other CIELO evaluations and they were tested together in the integral experiments before being adopted for the ENDF/B-VIII.0 library.« less

Evaluation of Neutron Reactions on Iron Isotopes for CIELO and ENDF/B-VIII.0

NASA Astrophysics Data System (ADS)

Herman, M.; Trkov, A.; Capote, R.; Nobre, G. P. A.; Brown, D. A.; Arcilla, R.; Danon, Y.; Plompen, A.; Mughabghab, S. F.; Jing, Q.; Zhigang, G.; Tingjin, L.; Hanlin, L.; Xichao, R.; Leal, L.; Carlson, B. V.; Kawano, T.; Sin, M.; Simakov, S. P.; Guber, K.

2018-02-01

A new suite of evaluations for 54,56,57,58Fe has been developed in the framework of the CIELO international collaboration. New resolved resonance ranges were evaluated for 54Fe and 57Fe, while modifications were applied to resonances in 56Fe. The low energy part of the 56Fe file is almost totally based on measurements. At higher energies in 56Fe and in the whole fast neutron range for minor isotopes the evaluation consists of model predictions carefully adjusted to available experimental data. We also make use of the high quality and well experimentally-constrained dosimetry evaluations from the IRDFF library. Special attention was dedicated to the elastic angular distributions, which were found to affect results of the integral benchmarking. The new set of iron evaluations was developed in concert with other CIELO evaluations and they were tested together in the integral experiments before being adopted for the ENDF/B-VIII.0 library.

Evaluation of Neutron Reactions on Iron Isotopes for CIELO and ENDF/B-VIII.0

DOE Office of Scientific and Technical Information (OSTI.GOV)

Herman, M.; Trkov, A.; Capote, R.

A new suite of evaluations for 54,56,57,58Fe has been developed in the framework of the CIELO international collaboration. New resolved resonance ranges were evaluated for 54Fe and 57Fe, while modifications were applied to resonances in 56Fe. The low energy part of the 56Fe file is almost totally based on measurements. At higher energies in 56Fe and in the whole fast neutron range for minor isotopes the evaluation consists of model predictions carefully adjusted to available experimental data. We also make use of the high quality and well experimentally-constrained dosimetry evaluations from the IRDFF library. Special attention was dedicated to themore » elastic angular distributions, which were found to affect results of the integral benchmarking. The new set of iron evaluations was developed in concert with other CIELO evaluations and they were tested together in the integral experiments before being adopted for the ENDF/B-VIII.0 library.« less

High energy irradiations simulating cosmic-ray-induced planetary gamma ray production. I - Fe target

NASA Technical Reports Server (NTRS)

Metzger, A. E.; Parker, R. H.; Yellin, J.

1986-01-01

Two thick Fe targets were bombarded by a series of 6 GeV proton irradiations for the purpose of simulating the cosmic ray bombardment of planetary objects in space. Gamma ray energy spectra were obtained with a germanium solid state detector during the bombardment, and 46 of the gamma ray lines were ascribed to the Fe targets. A comparison between observed and predicted values showed good agreement for Fe lines from neutron inelastic scattering and spallation reactions, and less satisfactory agreement for neutron capture reactions, the latter attributed to the difference in composition between the Fe target and the mean lunar abundance used in the modeling. Through an analysis of the irradiation results together with continuum data obtained in lunar orbit, it was found that 100 hours of measurement with a current instrument should generate a spectrum containing approximately 20 lines due to Fe alone, with a 2-sigma sensitivity for detection of about 0.2 percent.

Solubility Model for Ferrous Iron Hydroxide, Hibbingite, Siderite, and Chukanovite in High Saline Solutions of Sodium Chloride, Sodium Sulfate, and Sodium Carbonate

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kim, Sungtae; Marrs, Cassandra; Nemer, Martin

Here, a solubility model is presented for ferrous iron hydroxide (Fe(OH) 2(s)), hibbingite (Fe 2Cl(OH) 3(s)), siderite (FeCO 3(s)), and chukanovite (Fe 2CO 3(OH) 2(s)). The Pitzer activity coefficient equation was utilized in developing the model to account for the excess free energies of aqueous species in the background solutions of high ionic strength. Solubility limiting minerals were analyzed before and after experiments using X-ray diffraction. Formation of Fe(OH) 2(s) was observed in the experiments that were initiated with Fe 2Cl(OH) 3(s) in Na 2SO 4 solution. Coexistence of siderite and chukanovite was observed in the experiments in Na 2COmore » 3 + NaCl solutions. Two equilibrium constants that had been reported by us for the dissolution of Fe(OH) 2(s) and Fe 2Cl(OH) 3(s) (Nemer et al.) were rederived in this paper, using newer thermodynamic data selected from the literature to maintain internal consistency of the series of our data analyses in preparation, including this paper. Three additional equilibrium constants for the following reactions were determined in this paper: dissolution of siderite and chukanovite and dissociation of the aqueous species Fe(CO 3) 2 –2. Five Pitzer interaction parameters were derived in this paper: β (0), β (1), and C φ parameters for the species pair Fe +2/SO 4 –2; β (0) and β (1) parameters for the species pair Na+/Fe(CO3)2–2. Our model predicts that, among the four inorganic ferrous iron minerals, siderite is the stable mineral in two WIPP-related brines (WIPP: Waste Isolation Pilot Plant), i.e., GWB and ERDA6 (Brush and Domski), and the electrochemical equilibrium between elemental iron and siderite provides a low oxygen fugacity (10 –91.2 atm) that can keep the actinides at their lowest oxidation states. (Nemer et al., Brush and Domski; references numbered 1 and 2 in the main text).« less

Solubility Model for Ferrous Iron Hydroxide, Hibbingite, Siderite, and Chukanovite in High Saline Solutions of Sodium Chloride, Sodium Sulfate, and Sodium Carbonate

DOE PAGES

Kim, Sungtae; Marrs, Cassandra; Nemer, Martin; ...

2017-11-20

Here, a solubility model is presented for ferrous iron hydroxide (Fe(OH) 2(s)), hibbingite (Fe 2Cl(OH) 3(s)), siderite (FeCO 3(s)), and chukanovite (Fe 2CO 3(OH) 2(s)). The Pitzer activity coefficient equation was utilized in developing the model to account for the excess free energies of aqueous species in the background solutions of high ionic strength. Solubility limiting minerals were analyzed before and after experiments using X-ray diffraction. Formation of Fe(OH) 2(s) was observed in the experiments that were initiated with Fe 2Cl(OH) 3(s) in Na 2SO 4 solution. Coexistence of siderite and chukanovite was observed in the experiments in Na 2COmore » 3 + NaCl solutions. Two equilibrium constants that had been reported by us for the dissolution of Fe(OH) 2(s) and Fe 2Cl(OH) 3(s) (Nemer et al.) were rederived in this paper, using newer thermodynamic data selected from the literature to maintain internal consistency of the series of our data analyses in preparation, including this paper. Three additional equilibrium constants for the following reactions were determined in this paper: dissolution of siderite and chukanovite and dissociation of the aqueous species Fe(CO 3) 2 –2. Five Pitzer interaction parameters were derived in this paper: β (0), β (1), and C φ parameters for the species pair Fe +2/SO 4 –2; β (0) and β (1) parameters for the species pair Na+/Fe(CO3)2–2. Our model predicts that, among the four inorganic ferrous iron minerals, siderite is the stable mineral in two WIPP-related brines (WIPP: Waste Isolation Pilot Plant), i.e., GWB and ERDA6 (Brush and Domski), and the electrochemical equilibrium between elemental iron and siderite provides a low oxygen fugacity (10 –91.2 atm) that can keep the actinides at their lowest oxidation states. (Nemer et al., Brush and Domski; references numbered 1 and 2 in the main text).« less

Melting relations in the system FeCO3-MgCO3 and thermodynamic modelling of Fe-Mg carbonate melts

NASA Astrophysics Data System (ADS)

Kang, Nathan; Schmidt, Max W.; Poli, Stefano; Connolly, James A. D.; Franzolin, Ettore

2016-09-01

To constrain the thermodynamics and melting relations of the siderite-magnesite (FeCO3-MgCO3) system, 27 piston cylinder experiments were conducted at 3.5 GPa and 1170-1575 °C. Fe-rich compositions were also investigated with 13 multi-anvil experiments at 10, 13.6 and 20 GPa, 1500-1890 °C. At 3.5 GPa, the solid solution siderite-magnesite coexists with melt over a compositional range of X Mg (=Mg/(Mg + Fetot)) = 0.38-1.0, while at ≥10 GPa solid solution appears to be complete. At 3.5 GPa, the system is pseudo-binary because of the limited stability of siderite or liquid FeCO3, Fe-rich carbonates decomposing at subsolidus conditions to magnetite-magnesioferrite solid solution, graphite and CO2. Similar reactions also occur with liquid FeCO3 resulting in melt species with ferric iron components, but the decomposition of the liquid decreases in importance with pressure. At 3.5 GPa, the metastable melting temperature of pure siderite is located at 1264 °C, whereas pure magnesite melts at 1629 °C. The melting loop is non-ideal on the Fe side where the dissociation reaction resulting in Fe3+ in the melt depresses melting temperatures and causes a minimum. Over the pressure range of 3.5-20 GPa, this minimum is 20-35 °C lower than the (metastable) siderite melting temperature. By merging all present and previous experimental data, standard state (298.15 K, 1 bar) thermodynamic properties of the magnesite melt (MgCO3L) end member are calculated and the properties of (Fe,Mg)CO3 melt fit by a regular solution model with an interaction parameter of -7600 J/mol. The solution model reproduces the asymmetric melting loop and predicts the thermal minimum at 1240 °C near the siderite side at X Mg = 0.2 (3.5 GPa). The solution model is applicable to pressures reaching to the bottom of the upper mantle and allows calculation of phase relations in the FeO-MgO-O2-C system.

Local Magnetism in Strongly Correlated Electron Systems with Orbital Degrees of Freedom

NASA Astrophysics Data System (ADS)

Ducatman, Samuel Charles

The central aim of my research is to explain the connection between the macroscopic behavior and the microscopic physics of strongly correlated electron systems with orbital degrees of freedom through the use of effective models. My dissertation focuses on the sub-class of these materials where electrons appear to be localized by interactions, and magnetic ions have well measured magnetic moments. This suggests that we can capture the low-energy physics of the material by employing a minimal model featuring localized spins which interact with each other through exchange couplings. I describe Fe1+y Te and beta-Li2IrO3 with effective models primarily focusing on the spins of the magnetic ions, in this case Fe and Ir, respectively. The goal with both materials is to gain insight and make predictions for experimentalists. In chapter 2, I focus on Fe1+yTe. I describe why we believe the magnetic ground state of this material, with an observed Bragg peak at Q +/- pi/2, pi/2), can be described by a Heisenberg model with 1st, 2nd, and 3rd neighbor interactions. I present two possible ground states of this model in the small J1 limit, the bicollinear and plaquette states. In order to predict which ground state the model prefers, I calculate the spin wave spectrum with 1/S corrections, and I find the model naturally selects the "plaquette state." I give a brief description of the ways this result could be tested using experimental techniques such as polarized neutron scattering. In chapter 3, I extend the model used in chapter 2. This is necessary because the Heisenberg model we employed cannot explain why Fe1+yTe undergoes a phase transition as y is increased. We add an additional elements to our calculation; we assume that electrons in some of the Fe 3D orbitals have selectively localized while others remain itinerant. We write a new Hamiltonian, where localized moments acquire a new long-range RKKY-like interaction from interactions with the itinerant electrons. We are able to reproduce the phase diagram found from experimentalists, and make predictions about how Fe1+y Te could potentially be driven into a "stripe" magnetic ground state. In chapter 4, I examine another strongly correlated material, beta-Li 2IrO3, which exhibits Kitaev physics. I begin with a minimal model employing nearest neighbor isotropic and anisotropic exchange couplings between neighboring Iridium ions. I calculate the phase diagram, and find two states. I characterize both states in terms of spins along the zigzag chains of the hyperhoneycomb lattice, and calculate linear spin waves for both states. I find that, besides for special points in our phase diagram, the excitations are gapped. As the spectrum has many branches, I calculate the dynamic structure factor to find which branches of the spin wave spectrum have the highest intensity. It will be interesting to compare my dynamic structure factor results to single crystal inelastic neutron scattering, which to this point has not been performed for beta-Li2IrO3.

Testing the role of metal hydrolysis in the anomalous electrodeposition of Ni-Fe alloys

DOE Office of Scientific and Technical Information (OSTI.GOV)

Harris, T.M.; St. Clair, J.

1996-12-01

With the objective of testing several models of the anomalous codeposition (ACD) encountered in the electrodeposition of nickel-iron alloys, the effects of bath pH and complexing agents on the composition of deposits were examined. When the pH of the base line bath was increased from 3.0 to 5.0, the Ni/Fe mass ratio of the deposit increased (i.e., the deposition became less anomalous). The presence of tartrate ion in the bath produced a slight decrease in the Ni/Fe of the deposit. This complexing agent complexes ferric ion and thus prevents its precipitation but has little interaction with ferrous ion or nickelmore » ion under the electrodeposition conditions examined. The addition of ethylenediamine to the bath produced a significant increase in the Ni/Fe mass ratio. This complexing agent does not interact significantly with ferric ion or ferrous ion under the test conditions. None of these observations are consistent with the Dahms and Croll model of ACD. The effects of pH and tartaric acid on the deposit composition are consistent with the predictions of the Grande and Talbot model and the Matlosz model. The effect of ethylenediamine is not consistent with the Grande and Talbot model, but may be interpreted within the framework of the Matlosz model and the Hessami and Tobias model.« less

Artificial neural networks for AC losses prediction in superconducting round filaments

NASA Astrophysics Data System (ADS)

Leclerc, J.; Makong Hell, L.; Lorin, C.; Masson, P. J.

2016-06-01

An extensive and fast method to estimate superconducting AC losses within a superconducting round filament carrying an AC current and subjected to an elliptical magnetic field (both rotating and oscillating) is presented. Elliptical fields are present in rotating machine stators and being able to accurately predict AC losses in fully superconducting machines is paramount to generating realistic machine designs. The proposed method relies on an analytical scaling law (ASL) combined with two artificial neural network (ANN) estimators taking 9 input parameters representing the superconductor, external field and transport current characteristics. The ANNs are trained with data generated by finite element (FE) computations with a commercial software (FlexPDE) based on the widely accepted H-formulation. After completion, the model is validated through comparison with additional randomly chosen data points and compared for simple field configurations to other predictive models. The loss estimation discrepancy is about 3% on average compared to the FEA analysis. The main advantages of the model compared to FE simulations is the fast computation time (few milliseconds) which allows it to be used in iterated design processes of fully superconducting machines. In addition, the proposed model provides a higher level of fidelity than the scaling laws existing in literature usually only considering pure AC field.

A Demonstration using Low-kt Fatigue Specimens of a Method for Predicting the Fatigue Behaviour of Corroded Aircraft Components

DTIC Science & Technology

2013-03-01

This third random variable, with some optimisation, means that the second model can predict the mean and scatter of the observed fatigue lives. KIDS...Barishpolsky [65] studied this effect using a FE model of ellipsoidal voids and cracked or decohered ellipsoidal inclusions in an elastic body . They...Specifically, the first strike is long and thin, the second is square and the third is short and wide. Five centroid positions (d = 0, 30, 38 and

QSAR STUDY OF THE REDUCTION OF NITROAROMATICS BY FE (II) SPECIES

EPA Science Inventory

The development of predictive models for the reductive transformation of nitroaromatics requires further clarification of the effect of environmentally relevant variables on reaction kinetics and the identification of readily available molecular descriptors for calculating reacti...

Improved analysis tool for concrete pavement : [project summary].

DOT National Transportation Integrated Search

2017-10-01

University of Florida researchers developed 3D-FE models to more accurately predict the behavior of concrete slabs. They also followed up on a project to characterize strain gauge performance for a Florida Department of Transportation (FDOT) concrete...

DOE Office of Scientific and Technical Information (OSTI.GOV)

Briggs, Samuel A.; Edmondson, Philip D.; Littrell, Kenneth C.

Here, FeCrAl alloys are currently under consideration for accident-tolerant fuel cladding applications in light water reactors owing to their superior high-temperature oxidation and corrosion resistance compared to the Zr-based alloys currently employed. However, their performance could be limited by precipitation of a Cr-rich α' phase that tends to embrittle high-Cr ferritic Fe-based alloys. In this study, four FeCrAl model alloys with 10–18 at.% Cr and 5.8–9.3 at.% Al were neutron-irradiated to nominal damage doses up to 7.0 displacements per atom at a target temperature of 320 °C. Small angle neutron scattering techniques were coupled with atom probe tomography to assessmore » the composition and morphology of the resulting α' precipitates. It was demonstrated that Al additions partially destabilize the α' phase, generally resulting in precipitates with lower Cr contents when compared with binary Fe-Cr systems. The precipitate morphology evolution with dose exhibited a transient coarsening regime akin to previously observed behavior in aged Fe-Cr alloys. Similar behavior to predictions of the LSW/UOKV models suggests that α' precipitation in irradiated FeCrAl is a diffusion-limited process with coarsening mechanisms similar to those in thermally aged high-Cr ferritic alloys.« less

Prediction of Forming Limit Diagram for Seamed Tube Hydroforming Based on Thickness Gradient Criterion

NASA Astrophysics Data System (ADS)

Chen, Xianfeng; Lin, Zhongqin; Yu, Zhongqi; Chen, Xinping; Li, Shuhui

2011-08-01

This study establishes the forming limit diagram (FLD) for QSTE340 seamed tube hydroforming by finite element method (FEM) simulation. FLD is commonly obtained from experiment, theoretical calculation and FEM simulation. But for tube hydroforming, both of the experimental and theoretical means are restricted in the application due to the equipment costs and the lack of authoritative theoretical knowledge. In this paper, a novel approach of predicting forming limit using thickness gradient criterion (TGC) is presented for seamed tube hydroforming. Firstly, tube bulge tests and uniaxial tensile tests are performed to obtain the stress-strain curve for tube three parts. Then one FE model for a classical tube free hydroforming and another FE model for a novel experimental apparatus by applying the lateral compression force and the internal pressure are constructed. After that, the forming limit strain is calculated based on TGC in the FEM simulation. Good agreement between the simulation and experimental results is indicated. By combining the TGC and FEM, an alternative way of predicting forming limit with enough accuracy and convenience is provided.

Reference values of fractional excretion of exhaled nitric oxide among non-smokers and current smokers.

PubMed

Torén, Kjell; Murgia, Nicola; Schiöler, Linus; Bake, Björn; Olin, Anna-Carin

2017-08-25

Fractional exhaled nitric oxide (FE NO ) is used to assess of airway inflammation; diagnose asthma and monitor adherence to advised therapy. Reliable and accurate reference values for FE NO are needed for both non-smoking and current smoking adults in the clinical setting. The present study was performed to establish reference adult FE NO values among never-smokers, former smokers and current smokers. FE NO was measured in 5265 subjects aged 25-75 years in a general-population study, using a chemiluminescence (Niox ™) analyser according to the guidelines of the American Thoracic Society and the European Respiratory Society. Atopy was based on the presence of immunoglobulin E (IgE) antibodies to common inhalant allergens (measured using Phadiatop® test). Spirometry without bronchodilation was performed and forced vital capacity (FVC), forced expired volume in 1 s (FEV 1 ) and the ratio of FEV 1 to FVC values were obtained. After excluding subjects with asthma, chronic bronchitis, spirometric airway obstruction and current cold, 3378 subjects remained. Equations for predictions of FE NO values were modelled using nonparametric regression models. FE NO levels were similar in never-smokers and former smokers, and these two groups were therefore merged into a group termed "non-smokers". Reference equations, including the 5th and 95th percentiles, were generated for female and male non-smokers, based on age, height and atopy. Regression models for current smokers were unstable. Hence, the proposed reference values for current smokers are based on the univariate distribution of FE NO and fixed cut-off limits. Reference values for FE NO among respiratory healthy non-smokers should be outlined stratified for gender using individual reference values. For current smokers separate cut-off limits are proposed.

Local and average structure of Mn- and La-substituted BiFeO{sub 3}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jiang, Bo; Selbach, Sverre M., E-mail: selbach@ntnu.no

2017-06-15

The local and average structure of solid solutions of the multiferroic perovskite BiFeO{sub 3} is investigated by synchrotron X-ray diffraction (XRD) and electron density functional theory (DFT) calculations. The average experimental structure is determined by Rietveld refinement and the local structure by total scattering data analyzed in real space with the pair distribution function (PDF) method. With equal concentrations of La on the Bi site or Mn on the Fe site, La causes larger structural distortions than Mn. Structural models based on DFT relaxed geometry give an improved fit to experimental PDFs compared to models constrained by the space groupmore » symmetry. Berry phase calculations predict a higher ferroelectric polarization than the experimental literature values, reflecting that structural disorder is not captured in either average structure space group models or DFT calculations with artificial long range order imposed by periodic boundary conditions. Only by including point defects in a supercell, here Bi vacancies, can DFT calculations reproduce the literature results on the structure and ferroelectric polarization of Mn-substituted BiFeO{sub 3}. The combination of local and average structure sensitive experimental methods with DFT calculations is useful for illuminating the structure-property-composition relationships in complex functional oxides with local structural distortions. - Graphical abstract: The experimental and simulated partial pair distribution functions (PDF) for BiFeO{sub 3}, BiFe{sub 0.875}Mn{sub 0.125}O{sub 3}, BiFe{sub 0.75}Mn{sub 0.25}O{sub 3} and Bi{sub 0.9}La{sub 0.1}FeO{sub 3}.« less

Fast estimation of Colles' fracture load of the distal section of the radius by homogenized finite element analysis based on HR-pQCT.

PubMed

Hosseini, Hadi S; Dünki, Andreas; Fabech, Jonas; Stauber, Martin; Vilayphiou, Nicolas; Pahr, Dieter; Pretterklieber, Michael; Wandel, Jasmin; Rietbergen, Bert van; Zysset, Philippe K

2017-04-01

Fractures of the distal section of the radius (Colles' fractures) occur earlier in life than other osteoporotic fractures. Therefore, they can be interpreted as a warning signal for later, more deleterious fractures of vertebral bodies or the femoral neck. In the past decade, the advent of HR-pQCT allowed a detailed architectural analysis of the distal radius and an automated but time-consuming estimation of its strength with linear micro-finite element (μFE) analysis. Recently, a second generation of HR-pQCT scanner (XtremeCT II, SCANCO Medical, Switzerland) with a resolution beyond 61 μm became available for even more refined biomechanical investigations in vivo. This raises the question how biomechanical outcome variables compare between the original (LR) and the new (HR) scanner resolution. Accordingly, the aim of this work was to validate experimentally a patient-specific homogenized finite element (hFE) analysis of the distal section of the human radius for the fast prediction of Colles' fracture load based on the last generation HR-pQCT. Fourteen pairs of fresh frozen forearms (mean age = 77.5±9) were scanned intact using the high (61 μm) and the low (82 μm) resolution protocols that correspond to the new and original HR-pQCT systems. From each forearm, the 20mm most distal section of the radius were dissected out, scanned with μCT at 16.4 μm and tested experimentally under compression up to failure for assessment of stiffness and ultimate load. Linear and nonlinear hFE models together with linear micro finite element (μFE) models were then generated based on the μCT and HR-pQCT reconstructions to predict the aforementioned mechanical properties of 24 sections. Precision errors of the short term reproducibility of the FE analyses were measured based on the repeated scans of 12 sections. The calculated failure loads correlated strongly with those measured in the experiments: accounting for donor as a random factor, the nonlinear hFE provided a marginal coefficient of determination (R m 2 ) of 0.957 for the high resolution (HR) and 0.948 for the low resolution (LR) protocols, the linear hFE with R m 2 of 0.957 for the HR and 0.947 for the LR protocols. Linear μFE predictions of the ultimate load were similar with an R m 2 of 0.950 for the HR and 0.954 for the LR protocols, respectively. Nonlinear hFE strength computation led to precision errors of 2.2 and 2.3% which were higher than the ones calculated based on the linear hFE (1.6 and 1.9%) and linear μFE (1.2 and 1.6%) for the HR and LR protocols respectively. Computation of the fracture load with nonlinear hFE demanded in average 6h of CPU time which was 3 times faster than with linear μFE, while computation with linear hFE took only a few minutes. This study delivers an extensive experimental and numerical validation for the application of an accurate and fast hFE diagnostic tool to help in identifying individuals who may be at risk of an osteoporotic wrist fracture and to follow up pharmacological and other treatments in such patients. Copyright © 2017 Elsevier Inc. All rights reserved.

Structure and conformational dynamics of scaffolded DNA origami nanoparticles

DTIC Science & Technology

2017-05-08

all-atom molecular dynamics and coarse-grained finite element modeling to DX-based nanoparticles to elucidate their fine-scale and global conforma... finite element (FE) modeling approach CanDo is also routinely used to predict the 3D equilibrium conformation of programmed DNA assemblies based on a...model with both experimental cryo-electron microscopy (cryo-EM) data and all-atom modeling. MATERIALS AND METHODS Lattice-free finite element model

How do operating conditions affect As(III) removal by iron electrocoagulation?

PubMed

Delaire, Caroline; Amrose, Susan; Zhang, Minghui; Hake, James; Gadgil, Ashok

2017-04-01

Iron electrocoagulation (Fe-EC) has been shown to effectively remove arsenic from contaminated groundwater at low cost and has the potential to improve access to safe drinking water for millions of people. Understanding how operating conditions, such as the Fe dosage rate and the O 2 recharge rate, affect arsenic removal at different pH values is crucial to maximize the performance of Fe-EC under economic constraints. In this work, we improved upon an existing computational model to investigate the combined effects of pH, Fe dosage rate, and O 2 recharge rate on arsenic removal in Fe-EC. We showed that the impact of the Fe dosage rate strongly depends on pH and on the O 2 recharge rate, which has important practical implications. We identified the process limiting arsenic removal (As(III) oxidation versus As(V) adsorption) at different pH values, which allowed us to interpret the effect of operating conditions on Fe-EC performance. Finally, we assessed the robustness of the trends predicted by the model, which assumes a constant pH, against lab experiments reproducing more realistic conditions where pH is allowed to drift during treatment as a result of equilibration with atmospheric CO 2 . Our results provide a nuanced understanding of how operating conditions impact arsenic removal by Fe-EC and can inform decisions regarding the operation of this technology in a range of groundwaters. Copyright © 2017 Elsevier Ltd. All rights reserved.

Normal and Pathological NCAT Image and PhantomData Based onPhysiologically Realistic Left Ventricle Finite-Element Models

DOE Office of Scientific and Technical Information (OSTI.GOV)

Veress, Alexander I.; Segars, W. Paul; Weiss, Jeffrey A.

2006-08-02

The 4D NURBS-based Cardiac-Torso (NCAT) phantom, whichprovides a realistic model of the normal human anatomy and cardiac andrespiratory motions, is used in medical imaging research to evaluate andimprove imaging devices and techniques, especially dynamic cardiacapplications. One limitation of the phantom is that it lacks the abilityto accurately simulate altered functions of the heart that result fromcardiac pathologies such as coronary artery disease (CAD). The goal ofthis work was to enhance the 4D NCAT phantom by incorporating aphysiologically based, finite-element (FE) mechanical model of the leftventricle (LV) to simulate both normal and abnormal cardiac motions. Thegeometry of the FE mechanical modelmore » was based on gated high-resolutionx-ray multi-slice computed tomography (MSCT) data of a healthy malesubject. The myocardial wall was represented as transversely isotropichyperelastic material, with the fiber angle varying from -90 degrees atthe epicardial surface, through 0 degreesat the mid-wall, to 90 degreesat the endocardial surface. A time varying elastance model was used tosimulate fiber contraction, and physiological intraventricular systolicpressure-time curves were applied to simulate the cardiac motion over theentire cardiac cycle. To demonstrate the ability of the FE mechanicalmodel to accurately simulate the normal cardiac motion as well abnormalmotions indicative of CAD, a normal case and two pathologic cases weresimulated and analyzed. In the first pathologic model, a subendocardialanterior ischemic region was defined. A second model was created with atransmural ischemic region defined in the same location. The FE baseddeformations were incorporated into the 4D NCAT cardiac model through thecontrol points that define the cardiac structures in the phantom whichwere set to move according to the predictions of the mechanical model. Asimulation study was performed using the FE-NCAT combination toinvestigate how the differences in contractile function between thesubendocardial and transmural infarcts manifest themselves in myocardialSPECT images. The normal FE model produced strain distributions that wereconsistent with those reported in the literature and a motion consistentwith that defined in the normal 4D NCAT beating heart model based ontagged MRI data. The addition of a subendocardial ischemic region changedthe average transmural circumferential strain from a contractile value of0.19 to a tensile value of 0.03. The addition of a transmural ischemicregion changed average circumferential strain to a value of 0.16, whichis consistent with data reported in the literature. Model resultsdemonstrated differences in contractile function between subendocardialand transmural infarcts and how these differences in function aredocumented in simulated myocardial SPECT images produced using the 4DNCAT phantom. In comparison to the original NCAT beating heart model, theFE mechanical model produced a more accurate simulation for the cardiacmotion abnormalities. Such a model, when incorporated into the 4D NCATphantom, has great potential for use in cardiac imaging research. Withits enhanced physiologically-based cardiac model, the 4D NCAT phantom canbe used to simulate realistic, predictive imaging data of a patientpopulation with varying whole-body anatomy and with varying healthy anddiseased states of the heart that will provide a known truth from whichto evaluate and improve existing and emerging 4D imaging techniques usedin the diagnosis of cardiac disease.« less

Thermal stability comparison of nanocrystalline Fe-based binary alloy pairs

DOE PAGES

Clark, Blythe G.; Hattar, Khalid Mikhiel; Marshall, Michael Thomas; ...

2016-03-24

Here, the widely recognized property improvements of nanocrystalline (NC) materials have generated significant interest, yet have been difficult to realize in engineering applications due to the propensity for grain growth in these interface-dense systems. While traditional pathways to thermal stabilization can slow the mobility of grain boundaries, recent theories suggest that solute segregation in NC alloy can reduce the grain boundary energy such that thermodynamic stabilization is achieved. Following the predictions of Murdock et al., here we compare for the first time the thermal stability of a predicted NC stable alloy (Fe-10at.% Mg) with a predicted non-NC stable alloy (Fe-10at.%more » Cu) using the same processing and characterization methodologies. Results indicate improved thermal stability of the Fe-Mg alloy in comparison to the Fe-Cu, and observed microstructures are consistent with those predicted by Monte Carlo simulations.« less

A study on plastic wrinkling in thin-walled tube bending via an energy-based wrinkling prediction model

NASA Astrophysics Data System (ADS)

Li, H; Yang, H; Zhan, M

2009-04-01

Thin-walled tube bending is an advanced technology for producing precision bent tube parts in aerospace, aviation and automobiles, etc. With increasing demands of bending tubes with a larger tube diameter and a smaller bending radius, wrinkling instability is a critical issue to be solved urgently for improving the bending limit and forming quality in this process. In this study, by using the energy principle, combined with analytical and finite element (FE) numerical methods, an energy-based wrinkling prediction model for thin-walled tube bending is developed. A segment shell model is proposed to consider the critical wrinkling region, which captures the deformation features of the tube bending process. The dissipation energy created by the reaction forces at the tube-dies interface for restraining the compressive instability is also included in the prediction model, which can be numerically calculated via FE simulation. The validation of the model is performed and its physical significance is evaluated from various aspects. Then the plastic wrinkling behaviors in thin-walled tube bending are addressed. From the energy viewpoint, the effect of the basic parameters including the geometrical and material parameters on the onset of wrinkling is identified. In particular, the influence of multi-tools constraints such as clearance and friction at various interfaces on the wrinkling instability is obtained. The study provides instructive understanding of the plastic wrinkling instability and the model may be suitable for the wrinkling prediction of a doubly-curved shell in the complex forming process with contact conditions.

Predicting the Crystal Structure and Phase Transitions in High-Entropy Alloys

NASA Astrophysics Data System (ADS)

King, D. M.; Middleburgh, S. C.; Edwards, L.; Lumpkin, G. R.; Cortie, M.

2015-06-01

High-entropy alloys (HEAs) have advantageous properties compared with other systems as a result of their chemistry and crystal structure. The transition between a face-centered cubic (FCC) and body-centered cubic (BCC) structure in the Al x CoCrFeNi high-entropy alloy system has been investigated on the atomic scale in this work. The Al x CoCrFeNi system, as well as being a useful system itself, can also be considered a model HEA material. Ordering in the FCC structure was investigated, and an order-disorder transition was predicted at ~600 K. It was found that, at low temperatures, an ordered lattice is favored over a truly random lattice. The fully disordered BCC structure was found to be unstable. When partial ordering was imposed (lowering the symmetry), with Al and Ni limited specific sites of the BCC system, the BCC packing was stabilized. Decomposition of the ordered BCC single phase into a dual phase (Al-Ni rich and Fe-Cr rich) is also considered.

Application of an asymmetric finite element model of the C2-T1 cervical spine for evaluating the role of soft tissues in stability.

PubMed

Erbulut, D U; Zafarparandeh, I; Lazoglu, I; Ozer, A F

2014-07-01

Different finite element models of the cervical spine have been suggested for evaluating the roles of ligaments, facet joints, and disks in the stability of cervical spine under sagittal moments. However, no comprehensive study on the response of the full cervical spine that has used a detailed finite element (FE) model (C2-T1) that considers the asymmetry about the mid-sagittal plane has been reported. The aims of this study were to consider asymmetry in a FE model of the full cervical spine and to investigate the influences of ligaments, facet joints, and disk nucleus on the stability of the asymmetric model during flexion and extension. The model was validated against various published in vitro studies and FE studies for the three main loading planes. Next, the C4-C5 level was modified to simulate different cases to investigate the role of the soft tissues in segmental stability. The FE model predicted that excluding the interspinous ligament (ISL) from the index level would cause excessive instability during flexion and that excluding the posterior longitudinal ligament (PLL) or the ligamentum flavum (LF) would not affect segmental rotation. During extension, motion increased when the facet joints were excluded. The model without disk nucleus was unstable compared to the intact model at lower loads and exhibited a similar rotation response at higher loads. Copyright © 2014 IPEM. Published by Elsevier Ltd. All rights reserved.

Oxygen-isotopic Compositions of Low-FeO relicts in High-FeO Host Chondrules in Acfer 094, a Type 3.0 Carbonaceous Chondrite Closely Related to CM

NASA Technical Reports Server (NTRS)

Rubin, Alan E.; Kunihiro, Tak; Wasson, John T.

2006-01-01

With one exception, the low-FeO relict olivine grains within high-FeO porphyritic chondrules in the type 3.0 Acfer 094 carbonaceous chondrite have DELTA O-17 ( = delta O-17 - 0.52 X delta O-18) values that are substantially more negative than those of the high-FeO olivine host materials. These results are similar to observations made earlier on chondrules in C03.0 chondrites and are consistent with two independent models: (1) Nebular solids evolved from low-FeO, low-DELTA O-17 compositions towards high-FeO, more positive DELTA O-17 compositions; and (2) the range of compositions resulted from the mixing of two independently formed components. The two models predict different trajectories on a DELTA O-17 vs. log Fe/Mg (olivine) diagram, but our sample set has too few values at intermediate Fe/Mg ratios to yield a definitive answer. Published data showing that Acfer 094 has higher volatile contents than CO chondrites suggest a closer link to CM chondrites. This is consistent with the high modal matrix abundance in Acfer 094 (49 vol.%). Acfer 094 may be an unaltered CM chondrite or an exceptionally matrix-rich CO chondrite. Chondrules in Acfer 094 and in CO and CM carbonaceous chondrites appear to sample the same population. Textural differences between Acfer 094 and CM chondrites are largely attributable to the high degree of hydrothermal alteration that the CM chondrites experienced in an asteroidal setting.

Demonstration and Analysis of Materials Processing by Ablation Plasma Ion Implantation (APII)

NASA Astrophysics Data System (ADS)

Qi, B.; Gilgenbach, R. M.; Lau, Y. Y.; Jones, M. C.; Lian, J.; Wang, L. M.; Doll, G. L.; Lazarides, A.

2001-10-01

Experiments have demonstrated laser-ablated Fe ion implantation into Si substrates. Baseline laser deposited films (0 kV) showed an amorphous Fe-Si film overlying the Si substrate with a top layer of nanocrystalline Fe. APII films exhibited an additional Fe ion-induced damage layer, extending 7.6 nm below the Si surface. The overlying Fe-Si layer and Fe top layer were amorphized by fast ions. Results were confirmed by XPS vs Ar ion etching time for depth profile of the deposited films. XPS showed primarily Fe (top layer), transitioning to roughly equal Fe/Si , then mostly Si with lower Fe (implanted region). These data clearly prove Fe ion implantation into Si, verifying the feasibility of APII as an ion acceleration and implantation process [1]. SRIM simulations predict about 20 percent deeper Fe ion penetration than data, due to:(a) Subsequent ions must pass through the Fe film deposited by earlier ions, and (b) the bias voltage has a slow rise and fall time. Theoretical research has developed the scaling laws for APII [2]. Recently, a model has successfully explained the shortening of the decay time in the high voltage pulse with the laser ablation plasma. This reduces the theoretical RC time constant, which agrees with the experimental data. * Research supported by National Science Foundation Grant CTS-9907106 [1] Appl. Phys. Lett. 78, 3785 (2001) [2] Appl. Phys. Lett. 78, 706 (2001)),

Eccentric loading of microtensile specimens

NASA Technical Reports Server (NTRS)

Trapp, Mark A.

2004-01-01

Ceramic materials have a lower density than most metals and are capable of performing at extremely high temperatures. The utility of these materials is obvious; however, the fracture strength of brittle materials is not easily predicted and often varies greatly. Characteristically, brittle materials lack ductility and do not yield as other materials. Ceramics materials are naturally populated with microscopic cracks due to fabrication techniques. Upon application of a load, stress concentration occurs at the root of these cracks and fracture will eventually occur at some not easily predicted strength. In order to use ceramics in any application some design methodology must exist from which a component can be placed into service. This design methodology is CARES/LIFE (Ceramics Analysis and Reliability Evaluation of Structures) which has been developed and refined at NASA over the last several decades. The CARES/LIFE computer program predicts the probability of failure of a ceramic component over its service life. CARES combines finite element results from a commercial FE (finite element) package such as ANSYS and experimental results to compute the abovementioned probability of failure. Over the course of several tests CARES has had great success in predicting the life of various ceramic components and has been used throughout industry. The latest challenge is to verify that CARES is valid for MEMS (Micro-Electro Mechanical Systems). To investigate a series of microtensile specimens were fractured in the laboratory. From this data, material parameters were determined and used to predict a distribution of strength for other specimens that exhibit a known stress concentration. If the prediction matches the experimental results then these parameters can be applied to a desired component outside of the laboratory. During testing nearly half of the tensile Specimens fractured at a location that was not expected and hence not captured in the FE model. It has been my duty to investigate the nature of this phenomenon in hopes of finding a better correlation between theory and empirical results. To investigate I built complete FE models of all of the tensile specimens using ANSYS. It is suspected that some misalignment naturally occurs during testing and thus additional bending stresses are present in the specimens. I modeled this eccentric loading and ran several FE trials using ANSYS/PDS (a probabilistic design system in ANSYS). My objective this summer has been familiarize myself with the CARES/LIFE program in hopes of using it in conjunction with ANSYS to help verify that CARES is applicable to MEMS-scale (greater that 1 micron, less than 1 millimeter) components.

Potential for microbial H2 and metal transformations associated with novel bacteria and archaea in deep terrestrial subsurface sediments.

PubMed

Hernsdorf, Alex W; Amano, Yuki; Miyakawa, Kazuya; Ise, Kotaro; Suzuki, Yohey; Anantharaman, Karthik; Probst, Alexander; Burstein, David; Thomas, Brian C; Banfield, Jillian F

2017-08-01

Geological sequestration in deep underground repositories is the prevailing proposed route for radioactive waste disposal. After the disposal of radioactive waste in the subsurface, H 2 may be produced by corrosion of steel and, ultimately, radionuclides will be exposed to the surrounding environment. To evaluate the potential for microbial activities to impact disposal systems, we explored the microbial community structure and metabolic functions of a sediment-hosted ecosystem at the Horonobe Underground Research Laboratory, Hokkaido, Japan. Overall, we found that the ecosystem hosted organisms from diverse lineages, including many from the phyla that lack isolated representatives. The majority of organisms can metabolize H 2 , often via oxidative [NiFe] hydrogenases or electron-bifurcating [FeFe] hydrogenases that enable ferredoxin-based pathways, including the ion motive Rnf complex. Many organisms implicated in H 2 metabolism are also predicted to catalyze carbon, nitrogen, iron and sulfur transformations. Notably, iron-based metabolism is predicted in a novel lineage of Actinobacteria and in a putative methane-oxidizing ANME-2d archaeon. We infer an ecological model that links microorganisms to sediment-derived resources and predict potential impacts of microbial activity on H 2 consumption and retardation of radionuclide migration.

Mechanics of the tapered interference fit in dental implants.

PubMed

Bozkaya, Dinçer; Müftü, Sinan

2003-11-01

In evaluation of the long-term success of a dental implant, the reliability and the stability of the implant-abutment interface plays a great role. Tapered interference fits provide a reliable connection method between the abutment and the implant. In this work, the mechanics of the tapered interference fits were analyzed using a closed-form formula and the finite element (FE) method. An analytical solution, which is used to predict the contact pressure in a straight interference, was modified to predict the contact pressure in the tapered implant-abutment interface. Elastic-plastic FE analysis was used to simulate the implant and abutment material behavior. The validity and the applicability of the analytical solution were investigated by comparisons with the FE model for a range of problem parameters. It was shown that the analytical solution could be used to determine the pull-out force and loosening-torque with 5-10% error. Detailed analysis of the stress distribution due to tapered interference fit, in a commercially available, abutment-implant system was carried out. This analysis shows that plastic deformation in the implant limits the increase in the pull-out force that would have been otherwise predicted by higher interference values.

Fe-Distribution and Hydrogen Generation During Serpentinization

NASA Astrophysics Data System (ADS)

Klein, F.; Bach, W.; Jöns, N.; McCollom, T.; Berquó, T.; Moskowitz, B.

2009-04-01

Serpentinization of peridotite generates large amounts of dihydrogen (H2,aq), indicated by the presence of Ni-Fe alloys and low-sulfur-fugacity sulfides, e. g. awaruite and pentlandite, in serpentinites. Hydrogen is produced when ferrous iron in olivine is oxidized by water to ferric iron in secondary magnetite and serpentine. This process is strongly dependent on bulk rock composition, water-to-rock ratio and temperature. These relations were examined in thermodynamic reaction path models (using the EQ3/6 computer code) with dunitic and harzburgitic rock compositions. The model results were compared with electron microprobe analyses, bulk magnetization measurements, and Mößbauer spectroscopy of partially to fully serpentinized dunites and harzburgites from Ocean Drilling Program Leg 209, Hole 1274A, Mid-Atlantic Ridge 15 °N. These samples have mesh rims that reveal a distinct in-to-out zoning, starting with brucite (Mg# 80) at the interface with olivine, then a zone of serpentine (Mg# 95) + brucite ± magnetite, and finally serpentine + magnetite in the outermost mesh rim. The composition of co-existing serpentine and brucite in pseudomorphic mesh rims is virtually constant in most samples from 32 to 147 meters below seafloor, suggesting similar alteration conditions of olivine downhole. Bulk magnetization measurements of microdrilled mesh rims in combination with thin section petrography revealed a positive correlation of magnetite content with extent of serpentinization. Where relic olivine is present, the magnetite content is significantly lower then in fully serpentinized rocks. In these domains with sparse magnetite, Mößbauer spectra revealed Fe3+/‘ Fe values between 0.30 and 0.48 for paramagnetic minerals in the mesh rims (i. e., secondary hydrous phases). In heavily to completely serpentinized rocks with abundant magnetite, Fe3+/‘ Fe values of the paramagnetic phases are consistently higher and range from 0.53 to 0.68. In the EQ3/6 runs, a serpentine solid solution model that includes greenalite and hisingerite (Fe2Si2O5(OH)4) was used in investigating the distribution of iron between serpentine and magnetite and its oxidation state in serpentine. Our model computations predict that above 330 °C and water activities near unity, the dissolution of olivine and coeval formation of serpentine, magnetite and dihydrogen is significantly obstructed by the dearth of silica. At these temperatures, hydrogen fugacities are too low for awaruite and pentlandite to be stable. When temperatures drop below 320-330 °C, brucite becomes stable and hydrogen generation is facilitated, because the reaction of olivine to serpentine, magnetite and brucite requires no external silica. The MgO-FeO-Fe2O3-SiO2-H2O and Fe-Ni-Co-O-S phase relations observed in the mesh rims suggest that serpentine and brucite from Hole 1274A likely formed at temperatures between 150 and 250 °C and water-to-rock ratios (w/r) between 5 and 0.1. However, formation of awaruite must have taken place during main stage serpentinization at temperatures between 200-250 °C and w/r < 1, when alteration conditions were sufficiently reducing. Likewise, the model predicts the Fe3+/‘ Fe ratios of mesh-rim serpentine/brucite observed in incompletely serpentinized rocks of serpentine (0.3 to 0.5) at low w/r ratios and T < 250 °C. The calculation results furthermore indicate that elevated Fe3+/‘ Fe ratios (0.5 to 0.7) measured in fully serpentinized rocks appear to correspond to higher w/r ratios and less reducing conditions. Our study indicates that unprecedented details about the reaction sequences during serpentinization may be obtained from merging careful petrographic, magnetic, and spectroscopic analyses with comprehensive thermodynamic modeling.

Relative coronal abundances derived from X-ray observations 3: The effect of cascades on the relative intensity of Fe (XVII) line fluxes, and a revised iron abundance

NASA Technical Reports Server (NTRS)

Walker, A. B. C., Jr.; Rugge, H. R.; Weiss, K.

1974-01-01

Permitted lines in the optically thin coronal X-ray spectrum were analyzed to find the distribution of coronal material, as a function of temperature, without special assumptions concerning coronal conditions. The resonance lines of N, O, Ne, Na, Mg, Al, Si, S, and Ar which dominate the quiet coronal spectrum below 25A were observed. Coronal models were constructed and the relative abundances of these elements were determined. The intensity in the lines of the 2p-3d transitions near 15A was used in conjunction with these coronal models, with the assumption of coronal excitation, to determine the Fe XVII abundance. The relative intensities of the 2p-3d Fe XVII lines observed in the corona agreed with theoretical prediction. Using a more complete theoretical model, and higher resolution observations, a revised calculation of iron abundance relative to hydrogen of 0.000026 was made.

Statistical Optimization of Reactive Plasma Cladding to Synthesize a WC-Reinforced Fe-Based Alloy Coating

NASA Astrophysics Data System (ADS)

Wang, Miqi; Zhou, Zehua; Wu, Lintao; Ding, Ying; Xu, Feilong; Wang, Zehua

2018-04-01

A new compound Fe-W-C powder for reactive plasma cladding was fabricated by precursor carbonization process using sucrose as a precursor. The application of quadratic general rotary unitized design was highlighted to develop a mathematical model to predict and accomplish the desired surface hardness of plasma-cladded coating. The microstructure and microhardness of the coating with optimal parameters were also investigated. According to the developed empirical model, the optimal process parameters were determined as follows: 1.4 for C/W atomic ratio, 20 wt.% for W content, 130 A for scanning current and 100 mm/min (1.67 mm/s) for scanning rate. The confidence level of the model was 99% according to the results of the F-test and lack-of-fit test. Microstructural study showed that the dendritic structure was comprised of a mechanical mixture of α-Fe and carbides, while the interdendritic structure was a eutectic of α-Fe and carbides in the composite coating with optimal parameters. WC phase generation can be confirmed from the XRD pattern. Due to good preparation parameters, the average microhardness of cladded coating can reach 1120 HV0.1, which was four times the substrate microhardness.

Computational Modeling of Blast Wave Transmission Through Human Ear.

PubMed

Leckness, Kegan; Nakmali, Don; Gan, Rong Z

2018-03-01

Hearing loss has become the most common disability among veterans. Understanding how blast waves propagate through the human ear is a necessary step in the development of effective hearing protection devices (HPDs). This article presents the first 3D finite element (FE) model of the human ear to simulate blast wave transmission through the ear. The 3D FE model of the human ear consisting of the ear canal, tympanic membrane, ossicular chain, and middle ear cavity was imported into ANSYS Workbench for coupled fluid-structure interaction analysis in the time domain. Blast pressure waveforms recorded external to the ear in human cadaver temporal bone tests were applied at the entrance of the ear canal in the model. The pressure waveforms near the tympanic membrane (TM) in the canal (P1) and behind the TM in the middle ear cavity (P2) were calculated. The model-predicted results were then compared with measured P1 and P2 waveforms recorded in human cadaver ears during blast tests. Results show that the model-derived P1 waveforms were in an agreement with the experimentally recorded waveforms with statistic Kurtosis analysis. The FE model will be used for the evaluation of HPDs in future studies.

Method for Vibration Response Simulation and Sensor Placement Optimization of a Machine Tool Spindle System with a Bearing Defect

PubMed Central

Cao, Hongrui; Niu, Linkai; He, Zhengjia

2012-01-01

Bearing defects are one of the most important mechanical sources for vibration and noise generation in machine tool spindles. In this study, an integrated finite element (FE) model is proposed to predict the vibration responses of a spindle bearing system with localized bearing defects and then the sensor placement for better detection of bearing faults is optimized. A nonlinear bearing model is developed based on Jones' bearing theory, while the drawbar, shaft and housing are modeled as Timoshenko's beam. The bearing model is then integrated into the FE model of drawbar/shaft/housing by assembling equations of motion. The Newmark time integration method is used to solve the vibration responses numerically. The FE model of the spindle-bearing system was verified by conducting dynamic tests. Then, the localized bearing defects were modeled and vibration responses generated by the outer ring defect were simulated as an illustration. The optimization scheme of the sensor placement was carried out on the test spindle. The results proved that, the optimal sensor placement depends on the vibration modes under different boundary conditions and the transfer path between the excitation and the response. PMID:23012514

Modelling and Analysis on Biomechanical Dynamic Characteristics of Knee Flexion Movement under Squatting

PubMed Central

Wang, Jianping; Tao, Kun; Li, Huanyi; Wang, Chengtao

2014-01-01

The model of three-dimensional (3D) geometric knee was built, which included femoral-tibial, patellofemoral articulations and the bone and soft tissues. Dynamic finite element (FE) model of knee was developed to simulate both the kinematics and the internal stresses during knee flexion. The biomechanical experimental system of knee was built to simulate knee squatting using cadaver knees. The flexion motion and dynamic contact characteristics of knee were analyzed, and verified by comparing with the data from in vitro experiment. The results showed that the established dynamic FE models of knee are capable of predicting kinematics and the contact stresses during flexion, and could be an efficient tool for the analysis of total knee replacement (TKR) and knee prosthesis design. PMID:25013852

An integrated approach to investigate the hydrological behavior of the Santa Fe River Basin, north central Florida

NASA Astrophysics Data System (ADS)

Vibhava, F.; Graham, W. D.; De Rooij, R.; Maxwell, R. M.; Martin, J. B.; Cohen, M. J.

2011-12-01

The Santa Fe River Basin (SFRB) consists of three linked hydrologic units: the upper confined region (UCR), semi-confined transitional region (Cody Escarpment, CE) and lower unconfined region (LUR). Contrasting geological characteristics among these units affect streamflow generation processes. In the UCR, surface runoff and surficial stores dominate whereas in the LCR minimal surface runoff occurs and flow is dominated by groundwater sources and sinks. In the CE region the Santa Fe River (SFR) is captured entirely by a sinkhole into the Floridan aquifer, emerging as a first magnitude spring 6 km to the south. In light of these contrasting hydrological settings, developing a predictive, basin scale, physically-based hydrologic simulation model remains a research challenge. This ongoing study aims to assess the ability of a fully-coupled, physically-based three-dimensional hydrologic model (PARFLOW-CLM), to predict hydrologic conditions in the SFRB. The assessment will include testing the model's ability to adequately represent surface and subsurface flow sources, flow paths, and travel times within the basin as well as the surface-groundwater exchanges throughout the basin. In addition to simulating water fluxes, we also are collecting high resolution specific conductivity data at 10 locations throughout the river. Our objective is to exploit hypothesized strong end-member separation between riverine source water geochemistry to further refine the PARFLOW-CLM representation of riverine mixing and delivery dynamics.

Comparison of explicit finite element and mechanical simulation of the proximal femur during dynamic drop-tower testing.

PubMed

Ariza, O; Gilchrist, S; Widmer, R P; Guy, P; Ferguson, S J; Cripton, P A; Helgason, B

2015-01-21

Current screening techniques based on areal bone mineral density (aBMD) measurements are unable to identify the majority of people who sustain hip fractures. Biomechanical examination of such events may help determine what predisposes a hip to be susceptible to fracture. Recently, drop-tower simulations of in-vitro sideways falls have allowed the study of the mechanical response of the proximal human femur at realistic impact speeds. This technique has created an opportunity to validate explicit finite element (FE) models against dynamic test data. This study compared the outcomes of 15 human femoral specimens fractured using a drop tower with complementary specimen-specific explicit FE analysis. Correlation coefficient and root mean square error (RMSE) were found to be moderate for whole bone stiffness comparison (R(2)=0.3476 and 22.85% respectively). No correlation was found between experimentally and computationally predicted peak force, however, energy absorption comparison produced moderate correlation and RMSE (R(2)=0.4781 and 29.14% respectively). By comparing predicted strain maps to high speed video data we demonstrated the ability of the FE models to detect vulnerable portions of the bones. Based on our observations, we conclude that there exists a need to extend the current apparent level material models for bone to cover higher strain rates than previously tested experimentally. Copyright © 2014 Elsevier Ltd. All rights reserved.

Mathematical modelling and numerical simulation of forces in milling process

NASA Astrophysics Data System (ADS)

Turai, Bhanu Murthy; Satish, Cherukuvada; Prakash Marimuthu, K.

2018-04-01

Machining of the material by milling induces forces, which act on the work piece material, tool and which in turn act on the machining tool. The forces involved in milling process can be quantified, mathematical models help to predict these forces. A lot of research has been carried out in this area in the past few decades. The current research aims at developing a mathematical model to predict forces at different levels which arise machining of Aluminium6061 alloy. Finite element analysis was used to develop a FE model to predict the cutting forces. Simulation was done for varying cutting conditions. Different experiments was designed using Taguchi method. A L9 orthogonal array was designed and the output was measure for the different experiments. The same was used to develop the mathematical model.

Coercivity of die upset NdFeB magnets: A strong pinning model

NASA Astrophysics Data System (ADS)

Pinkerton, F. E.; Fuerst, C. D.

1990-09-01

We show that the temperature dependence of the intrinsic coercivity Hci( T) between 5 and 600 K in a die-upset NdFeB magnet is in good agreement with a model for strong domain wall pinning by a random array of pinning sites proposed by Gaunt [P. Gaunt, Phil. Mag. B48 (1983) 261]. The model includes both the temperature dependence of the intrinsic magnetic properties of the Nd 2Fe 14B phase and the effects of thermal activation of domain walls over the pinning barrier. The pinning sites are modeled as nonmagnetic planar inhomogeneities at the boundaries aetween platelet-shaped Nd 2Fe 14B grains. We develop an expression for the maximum pinning force per site, f, and derive the model prediction that (H ci/γH A) {1}/{2} varies linearly with (T/γ) {2}/{3}, where HA and γ are the magnetocrystalline anisotropy and the domain wall energy per unit area of the Nd 2Fe 14B phase, respectively. The model is in good agreement with the observed Hci values over a broad temperature range from 200 to 477 K. Deviations from the model below 200 K are an artifact of the axial-to-conical spin reorientation in Nd 2Fe 14B at low temperature. Deviations at high temperature most likely occur because the strong pinning model is no longer valid close to the Curie temperature (585 K).

Fe-Cluster Compounds of Chalcogenides: Candidates for Rare-Earth-Free Permanent Magnet and Magnetic Nodal-Line Topological Material.

PubMed

Zhao, Xin; Wang, Cai-Zhuang; Kim, Minsung; Ho, Kai-Ming

2017-12-04

Fe-cluster-based crystal structures are predicted for chalcogenides Fe 3 X 4 (X = S, Se, Te) using an adaptive genetic algorithm. Topologically different from the well-studied layered structures of iron chalcogenides, the newly predicted structures consist of Fe clusters that are either separated by the chalcogen atoms or connected via sharing of the vertex Fe atoms. Using first-principles calculations, we demonstrate that these structures have competitive or even lower formation energies than the experimentally synthesized Fe 3 X 4 compounds and exhibit interesting magnetic and electronic properties. In particular, we show that Fe 3 Te 4 can be a good candidate as a rare-earth-free permanent magnet and Fe 3 S 4 can be a magnetic nodal-line topological material.

Computer predictions on Rh-based double perovskites with unusual electronic and magnetic properties

NASA Astrophysics Data System (ADS)

Halder, Anita; Nafday, Dhani; Sanyal, Prabuddha; Saha-Dasgupta, Tanusri

2018-03-01

In search for new magnetic materials, we make computer prediction of structural, electronic and magnetic properties of yet-to-be synthesized Rh-based double perovskite compounds, Sr(Ca)2BRhO6 (B=Cr, Mn, Fe). We use combination of evolutionary algorithm, density functional theory, and statistical-mechanical tool for this purpose. We find that the unusual valence of Rh5+ may be stabilized in these compounds through formation of oxygen ligand hole. Interestingly, while the Cr-Rh and Mn-Rh compounds are predicted to be ferromagnetic half-metals, the Fe-Rh compounds are found to be rare examples of antiferromagnetic and metallic transition-metal oxide with three-dimensional electronic structure. The computed magnetic transition temperatures of the predicted compounds, obtained from finite temperature Monte Carlo study of the first principles-derived model Hamiltonian, are found to be reasonably high. The prediction of favorable growth condition of the compounds, reported in our study, obtained through extensive thermodynamic analysis should be useful for future synthesize of this interesting class of materials with intriguing properties.

DLVO and XDLVO calculations for bacteriophage MS2 adhesion to iron oxide particles.

PubMed

Park, Jeong-Ann; Kim, Song-Bae

2015-10-01

In this study, batch experiments were performed to examine the adhesion of bacteriophage MS2 to three iron oxide particles (IOP1, IOP2 and IOP3) with different particle properties. The characteristics of MS2 and iron oxides were analyzed using various techniques to construct the classical DLVO and XDLVO potential energy profiles between MS2 and iron oxides. X-ray diffractometry peaks indicated that IOP1 was mainly composed of maghemite (γ-Fe2O3), but also contained some goethite (α-FeOOH). IOP2 was composed of hematite (α-Fe2O3) and IOP3 was composed of iron (Fe), magnetite (Fe3O4) and iron oxide (FeO). Transmission electron microscope images showed that the primary particle size of IOP1 (γ-Fe2O3) was 12.3±4.1nm. IOP2 and IOP3 had primary particle sizes of 167±35nm and 484±192nm, respectively. A surface angle analyzer demonstrated that water contact angles of IOP1, IOP2, IOP3 and MS2 were 44.83, 64.00, 34.33 and 33.00°, respectively. A vibrating sample magnetometer showed that the magnetic saturations of IOP1, IOP2 and IOP3 were 176.87, 17.02 and 946.85kA/m, respectively. Surface potentials measured in artificial ground water (AGW; 0.075mM CaCl2, 0.082mM MgCl2, 0.051mM KCl, and 1.5mM NaHCO3; pH7.6) indicated that iron oxides and MS2 were negatively charged in AGW (IOP1=-0.0185V; IOP2=-0.0194V; IOP3=-0.0301V; MS2=-0.0245V). Batch experiments demonstrated that MS2 adhesion to iron oxides was favorable in the order of IOP1>IOP2>IOP3. This tendency was well predicted by the classical DLVO model. In the DLVO calculations, both the sphere-plate and sphere-sphere geometries predicted the same trend of MS2 adhesion to iron oxides. Additionally, noticeable differences were not found between the DLVO and XDLVO interaction energy profiles, indicating that hydrophobic interactions did not play a major role; electrostatic interactions, however, did influence MS2 adhesion to iron oxides. Furthermore, the aggregation of iron oxides was investigated with a modified XDLVO model. This model included magnetic interactions between the particles in order to predict the aggregation of iron oxides. Even though iron oxide particle aggregation could occur under experimental conditions, the DLVO model results using primary particle size were more suitable for the interactions between MS2 and the iron oxides because of fast sorption of MS2 onto the surfaces of iron oxides. Copyright © 2015 Elsevier B.V. All rights reserved.

Modeling impacts of management on carbon sequestration and trace gas emissions in forested wetland ecosystems

Treesearch

Changsheng Li; Jianbo Cui

2004-01-01

A process- based model, Wetland-DNDC, was modified to enhance its capacity to predict the impacts of management practices on carbon sequestration in and trace gas emissions from forested wetland ecosystems. The modifications included parameterization of management practices fe.g., forest harvest, chopping, burning, water management, fertilization, and tree planting),...

Dietary Iron Bioavailability: Agreement between Estimation Methods and Association with Serum Ferritin Concentrations in Women of Childbearing Age

PubMed Central

Dias, Gisele Cristina; Morimoto, Juliana Massami; Marchioni, Dirce Maria Lobo; Colli, Célia

2018-01-01

Predictive iron bioavailability (FeBio) methods aimed at evaluating the association between diet and body iron have been proposed, but few studies explored their validity and practical usefulness in epidemiological studies. In this cross-sectional study involving 127 women (18–42 years) with presumably steady-state body iron balance, correlations were checked among various FeBio estimates (probabilistic approach and meal-based and diet-based algorithms) and serum ferritin (SF) concentrations. Iron deficiency was defined as SF < 15 µg/L. Pearson correlation, Friedman test, and linear regression were employed. Iron intake and prevalence of iron deficiency were 10.9 mg/day and 12.6%. Algorithm estimates were strongly correlated (0.69≤ r ≥0.85; p < 0.001), although diet-based models (8.5–8.9%) diverged from meal-based models (11.6–12.8%; p < 0.001). Still, all algorithms underestimated the probabilistic approach (17.2%). No significant association was found between SF and FeBio from Monsen (1978), Reddy (2000), and Armah (2013) algorithms. Nevertheless, there was a 30–37% difference in SF concentrations between women stratified at extreme tertiles of FeBio from Hallberg and Hulthén (2000) and Collings’ (2013) models. The results demonstrate discordance of FeBio from probabilistic approach and algorithm methods while suggesting two models with best performances to rank individuals according to their bioavailable iron intakes. PMID:29883384

Comparison of Austenite Decomposition Models During Finite Element Simulation of Water Quenching and Air Cooling of AISI 4140 Steel

NASA Astrophysics Data System (ADS)

Babu, K.; Prasanna Kumar, T. S.

2014-08-01

An indigenous, non-linear, and coupled finite element (FE) program has been developed to predict the temperature field and phase evolution during heat treatment of steels. The diffusional transformations during continuous cooling of steels were modeled using Johnson-Mehl-Avrami-Komogorov equation, and the non-diffusion transformation was modeled using Koistinen-Marburger equation. Cylindrical quench probes made of AISI 4140 steel of 20-mm diameter and 50-mm long were heated to 1123 K (850 °C), quenched in water, and cooled in air. The temperature history during continuous cooling was recorded at the selected interior locations of the quench probes. The probes were then sectioned at the mid plane and resultant microstructures were observed. The process of water quenching and air cooling of AISI 4140 steel probes was simulated with the heat flux boundary condition in the FE program. The heat flux for air cooling process was calculated through the inverse heat conduction method using the cooling curve measured during air cooling of a stainless steel 304L probe as an input. The heat flux for the water quenching process was calculated from a surface heat flux model proposed for quenching simulations. The isothermal transformation start and finish times of different phases were taken from the published TTT data and were also calculated using Kirkaldy model and Li model and used in the FE program. The simulated cooling curves and phases using the published TTT data had a good agreement with the experimentally measured values. The computation results revealed that the use of published TTT data was more reliable in predicting the phase transformation during heat treatment of low alloy steels than the use of the Kirkaldy or Li model.

Data-driven train set crash dynamics simulation

NASA Astrophysics Data System (ADS)

Tang, Zhao; Zhu, Yunrui; Nie, Yinyu; Guo, Shihui; Liu, Fengjia; Chang, Jian; Zhang, Jianjun

2017-02-01

Traditional finite element (FE) methods are arguably expensive in computation/simulation of the train crash. High computational cost limits their direct applications in investigating dynamic behaviours of an entire train set for crashworthiness design and structural optimisation. On the contrary, multi-body modelling is widely used because of its low computational cost with the trade-off in accuracy. In this study, a data-driven train crash modelling method is proposed to improve the performance of a multi-body dynamics simulation of train set crash without increasing the computational burden. This is achieved by the parallel random forest algorithm, which is a machine learning approach that extracts useful patterns of force-displacement curves and predicts a force-displacement relation in a given collision condition from a collection of offline FE simulation data on various collision conditions, namely different crash velocities in our analysis. Using the FE simulation results as a benchmark, we compared our method with traditional multi-body modelling methods and the result shows that our data-driven method improves the accuracy over traditional multi-body models in train crash simulation and runs at the same level of efficiency.

The Influence of Welding Parameters on the Nugget Formation of Resistance Spot Welding of Inconel 625 Sheets

NASA Astrophysics Data System (ADS)

Rezaei Ashtiani, Hamid Reza; Zarandooz, Roozbeh

2015-09-01

A 2D axisymmetric electro-thermo-mechanical finite element (FE) model is developed to investigate the effect of current intensity, welding time, and electrode tip diameter on temperature distributions and nugget size in resistance spot welding (RSW) process of Inconel 625 superalloy sheets using ABAQUS commercial software package. The coupled electro-thermal analysis and uncoupled thermal-mechanical analysis are used for modeling process. In order to improve accuracy of simulation, material properties including physical, thermal, and mechanical properties have been considered to be temperature dependent. The thickness and diameter of computed weld nuggets are compared with experimental results and good agreement is observed. So, FE model developed in this paper provides prediction of quality and shape of the weld nuggets and temperature distributions with variation of each process parameter, suitably. Utilizing this FE model assists in adjusting RSW parameters, so that expensive experimental process can be avoided. The results show that increasing welding time and current intensity lead to an increase in the nugget size and electrode indentation, whereas increasing electrode tip diameter decreases nugget size and electrode indentation.

Single-trabecula building block for large-scale finite element models of cancellous bone.

PubMed

Dagan, D; Be'ery, M; Gefen, A

2004-07-01

Recent development of high-resolution imaging of cancellous bone allows finite element (FE) analysis of bone tissue stresses and strains in individual trabeculae. However, specimen-specific stress/strain analyses can include effects of anatomical variations and local damage that can bias the interpretation of the results from individual specimens with respect to large populations. This study developed a standard (generic) 'building-block' of a trabecula for large-scale FE models. Being parametric and based on statistics of dimensions of ovine trabeculae, this building block can be scaled for trabecular thickness and length and be used in commercial or custom-made FE codes to construct generic, large-scale FE models of bone, using less computer power than that currently required to reproduce the accurate micro-architecture of trabecular bone. Orthogonal lattices constructed with this building block, after it was scaled to trabeculae of the human proximal femur, provided apparent elastic moduli of approximately 150 MPa, in good agreement with experimental data for the stiffness of cancellous bone from this site. Likewise, lattices with thinner, osteoporotic-like trabeculae could predict a reduction of approximately 30% in the apparent elastic modulus, as reported in experimental studies of osteoporotic femora. Based on these comparisons, it is concluded that the single-trabecula element developed in the present study is well-suited for representing cancellous bone in large-scale generic FE simulations.

Removal of Crystal Violet by Using Reduced-Graphene-Oxide-Supported Bimetallic Fe/Ni Nanoparticles (rGO/Fe/Ni): Application of Artificial Intelligence Modeling for the Optimization Process.

PubMed

Ruan, Wenqian; Hu, Jiwei; Qi, Jimei; Hou, Yu; Cao, Rensheng; Wei, Xionghui

2018-05-22

Reduced-graphene-oxide-supported bimetallic Fe/Ni nanoparticles were synthesized in this study for the removal of crystal violet (CV) dye from aqueous solutions. This material was characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM) coupled with energy dispersive spectroscopy (EDS), Raman spectroscopy, N₂-sorption, and X-ray photoelectron spectroscopy (XPS). The influence of independent parameters (namely, initial dye concentration, initial pH, contact time, and temperature) on the removal efficiency were investigated via Box⁻Behnken design (BBD). Artificial intelligence (i.e., artificial neural network, genetic algorithm, and particle swarm optimization) was used to optimize and predict the optimum conditions and obtain the maximum removal efficiency. The zero point of charge (pH ZPC ) of rGO/Fe/Ni composites was determined by using the salt addition method. The experimental equilibrium data were fitted well to the Freundlich model for the evaluation of the actual behavior of CV adsorption, and the maximum adsorption capacity was estimated as 2000.00 mg/g. The kinetic study discloses that the adsorption processes can be satisfactorily described by the pseudo-second-order model. The values of Gibbs free energy change (Δ G ⁰), entropy change (Δ S ⁰), and enthalpy change (Δ H ⁰) demonstrate the spontaneous and endothermic nature of the adsorption of CV onto rGO/Fe/Ni composites.

Impurity effect of iron(III) on the growth of potassium sulfate crystal in aqueous solution

NASA Astrophysics Data System (ADS)

Kubota, Noriaki; Katagiri, Ken-ichi; Yokota, Masaaki; Sato, Akira; Yashiro, Hitoshi; Itai, Kazuyoshi

1999-01-01

Growth rates of the {1 1 0} faces of a potassium sulfate crystal were measured in a flow cell in the presence of traces of impurity Fe(III) (up to 2 ppm) over the range of pH=2.5-6.0. The growth rate was significantly suppressed by the impurity. The effect became stronger as the impurity concentration was increased and at pH<5. It became weaker with increasing supersaturation. It also became weaker as the pH was increased and at pH>5 it finally disappeared completely. The concentration and supersaturation effects on the impurity action were reasonably explained with a model proposed by Kubota and Mullin [J. Crystal Growth, 152 (1995) 203]. The surface coverage of the active sites by Fe(III) is estimated to increase linearly on increasing its concentration in solution in the range examined by growth experiments. The impurity effectiveness factor is confirmed to increase inversely proportional to the supersaturation as predicted by the model. Apart from the discussion based on the model, the pH effect on the impurity action is qualitatively explained by assuming that the first hydrolysis product of aqua Fe(III) complex compound, [Fe(H 2O) 5(OH)] 2+, is both growth suppression and adsorption active, but the second hydrolysis product, [Fe(H 2O) 4(OH) 2] +, is only adsorption active.

Modelling approach for anisotropic inter-ply slippage in finite element forming simulation of thermoplastic UD-tapes

NASA Astrophysics Data System (ADS)

Dörr, Dominik; Faisst, Markus; Joppich, Tobias; Poppe, Christian; Henning, Frank; Kärger, Luise

2018-05-01

Finite Element (FE) forming simulation offers the possibility of a detailed analysis of thermoforming processes by means of constitutive modelling of intra- and inter-ply deformation mechanisms, which makes manufacturing defects predictable. Inter-ply slippage is a deformation mechanism, which influences the forming behaviour and which is usually assumed to be isotropic in FE forming simulation so far. Thus, the relative (fibre) orientation between the slipping plies is neglected for modelling of frictional behaviour. Characterization results, however, reveal a dependency of frictional behaviour on the relative orientation of the slipping plies. In this work, an anisotropic model for inter-ply slippage is presented, which is based on an FE forming simulation approach implemented within several user subroutines of the commercially available FE solver Abaqus. This approach accounts for the relative orientation between the slipping plies for modelling frictional behaviour. For this purpose, relative orientation of the slipping plies is consecutively evaluated, since it changes during forming due to inter-ply slipping and intra-ply shearing. The presented approach is parametrized based on characterization results with and without relative orientation for a thermoplastic UD-tape (PA6-CF) and applied to forming simulation of a generic geometry. Forming simulation results reveal an influence of the consideration of relative fibre orientation on the simulation results. This influence, however, is small for the considered geometry.

Solar Cycle Response and Long-Term Trends in the Mesospheric Metal Layers

NASA Technical Reports Server (NTRS)

Dawkins, E. C. M.; Plane, J. M. C.; Chipperfield, M.; Feng, W.; Marsh, D. R.; Hoffner, J.; Janches, D.

2016-01-01

The meteoric metal layers (Na, Fe, and K) which form as a result of the ablation of incoming meteors act as unique tracers for chemical and dynamical processes that occur within the upper mesosphere lower thermosphere region. In this work, we examine whether these metal layers are sensitive Fe indicators of decadal long-term changes within the upper atmosphere. Output from a whole-atmosphere climate model is used to assess the response of the Na, K, and Fe layers across a 50 year period (1955-2005). At short timescales, the K layer has previously been shown to exhibit a very different seasonal behavior compared to the other metals. Here we show that this unusual behavior is also exhibited at longer time scales (both the 11 year solar cycle and 50 year periods), where K displays a much more pronounced response to atmospheric temperature changes than either Na or Fe. The contrasting solar cycle behavior of the K and Na layers predicted by the model is confirmed using satellite and lidar observations for the period 2004-2013.

Prediction of thermal conductivity of polyvinylpyrrolidone (PVP) electrospun nanocomposite fibers using artificial neural network and prey-predator algorithm.

PubMed

Khan, Waseem S; Hamadneh, Nawaf N; Khan, Waqar A

2017-01-01

In this study, multilayer perception neural network (MLPNN) was employed to predict thermal conductivity of PVP electrospun nanocomposite fibers with multiwalled carbon nanotubes (MWCNTs) and Nickel Zinc ferrites [(Ni0.6Zn0.4) Fe2O4]. This is the second attempt on the application of MLPNN with prey predator algorithm for the prediction of thermal conductivity of PVP electrospun nanocomposite fibers. The prey predator algorithm was used to train the neural networks to find the best models. The best models have the minimal of sum squared error between the experimental testing data and the corresponding models results. The minimal error was found to be 0.0028 for MWCNTs model and 0.00199 for Ni-Zn ferrites model. The predicted artificial neural networks (ANNs) responses were analyzed statistically using z-test, correlation coefficient, and the error functions for both inclusions. The predicted ANN responses for PVP electrospun nanocomposite fibers were compared with the experimental data and were found in good agreement.

Geometry control of long-span continuous girder concrete bridge during construction through finite element model updating

NASA Astrophysics Data System (ADS)

Wu, Jie; Yan, Quan-sheng; Li, Jian; Hu, Min-yi

2016-04-01

In bridge construction, geometry control is critical to ensure that the final constructed bridge has the consistent shape as design. A common method is by predicting the deflections of the bridge during each construction phase through the associated finite element models. Therefore, the cambers of the bridge during different construction phases can be determined beforehand. These finite element models are mostly based on the design drawings and nominal material properties. However, the accuracy of these bridge models can be large due to significant uncertainties of the actual properties of the materials used in construction. Therefore, the predicted cambers may not be accurate to ensure agreement of bridge geometry with design, especially for long-span bridges. In this paper, an improved geometry control method is described, which incorporates finite element (FE) model updating during the construction process based on measured bridge deflections. A method based on the Kriging model and Latin hypercube sampling is proposed to perform the FE model updating due to its simplicity and efficiency. The proposed method has been applied to a long-span continuous girder concrete bridge during its construction. Results show that the method is effective in reducing construction error and ensuring the accuracy of the geometry of the final constructed bridge.

Abundance Patterns in S-type AGB Stars: Setting Constraints on Nucleosynthesis and Stellar Evolution Models

NASA Astrophysics Data System (ADS)

Neyskens, P.; van Eck, S.; Plez, B.; Goriely, S.; Siess, L.; Jorissen, A.

2011-09-01

During evolution on the AGB, stars of type S are the first to experience s-process nucleosynthesis and the third dredge-up, and therefore to exhibit s-process signatures in their atmospheres. Their high mass-loss rates (10-7 to 10-6 M⊙/year) make them major contributors to the AGB nucleosynthesis yields at solar metallicity. Precise abundance determinations in S stars are of the utmost importance for constraining e.g. the third dredge-up luminosity and efficiency (which has been only crudely parameterized in current nucleosynthetic models so far). Here, dedicated S-star model atmospheres are used to determine precise abundances of key s-process elements, and to set constraints on nucleosynthesis and stellar evolution models. Special interest is paid to technetium, an element with no stable isotopes. Its detection is considered the best signature that the star effectively populates the thermally-pulsing AGB phase of evolution. The derived Tc/Zr abundances are compared, as a function of the derived [Zr/Fe] overabundances, with AGB stellar model predictions. The [Zr/Fe] overabundances are in good agreement with model predictions, while the Tc/Zr abundances are slightly overpredicted. This discrepancy can help to set better constraints on nucleosynthesis and stellar evolution models of AGB stars.

The use of artificial neural network (ANN) for the prediction and simulation of oil degradation in wastewater by AOP.

PubMed

Mustafa, Yasmen A; Jaid, Ghydaa M; Alwared, Abeer I; Ebrahim, Mothana

2014-06-01

The application of advanced oxidation process (AOP) in the treatment of wastewater contaminated with oil was investigated in this study. The AOP investigated is the homogeneous photo-Fenton (UV/H2O2/Fe(+2)) process. The reaction is influenced by the input concentration of hydrogen peroxide H2O2, amount of the iron catalyst Fe(+2), pH, temperature, irradiation time, and concentration of oil in the wastewater. The removal efficiency for the used system at the optimal operational parameters (H2O2 = 400 mg/L, Fe(+2) = 40 mg/L, pH = 3, irradiation time = 150 min, and temperature = 30 °C) for 1,000 mg/L oil load was found to be 72%. The study examined the implementation of artificial neural network (ANN) for the prediction and simulation of oil degradation in aqueous solution by photo-Fenton process. The multilayered feed-forward networks were trained by using a backpropagation algorithm; a three-layer network with 22 neurons in the hidden layer gave optimal results. The results show that the ANN model can predict the experimental results with high correlation coefficient (R (2) = 0.9949). The sensitivity analysis showed that all studied variables (H2O2, Fe(+2), pH, irradiation time, temperature, and oil concentration) have strong effect on the oil degradation. The pH was found to be the most influential parameter with relative importance of 20.6%.

Fe-Cluster Compounds of Chalcogenides: Candidates for Rare-Earth-Free Permanent Magnet and Magnetic Nodal-Line Topological Material

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhao, Xin; Wang, Cai-Zhuang; Kim, Minsung

Here, Fe-cluster-based crystal structures are predicted for chalcogenides Fe 3X 4 (X = S, Se, Te) using an adaptive genetic algorithm. Topologically different from the well-studied layered structures of iron chalcogenides, the newly predicted structures consist of Fe clusters that are either separated by the chalcogen atoms or connected via sharing of the vertex Fe atoms. Additionally, using first-principles calculations, we demonstrate that these structures have competitive or even lower formation energies than the experimentally synthesized Fe 3X 4 compounds and exhibit interesting magnetic and electronic properties. In particular, we show that Fe 3X 4 can be a good candidatemore » as a rare-earth-free permanent magnet and Fe 3X 4 can be a magnetic nodal-line topological material.« less

Fe-Cluster Compounds of Chalcogenides: Candidates for Rare-Earth-Free Permanent Magnet and Magnetic Nodal-Line Topological Material

DOE PAGES

Zhao, Xin; Wang, Cai-Zhuang; Kim, Minsung; ...

2017-11-13

Here, Fe-cluster-based crystal structures are predicted for chalcogenides Fe 3X 4 (X = S, Se, Te) using an adaptive genetic algorithm. Topologically different from the well-studied layered structures of iron chalcogenides, the newly predicted structures consist of Fe clusters that are either separated by the chalcogen atoms or connected via sharing of the vertex Fe atoms. Additionally, using first-principles calculations, we demonstrate that these structures have competitive or even lower formation energies than the experimentally synthesized Fe 3X 4 compounds and exhibit interesting magnetic and electronic properties. In particular, we show that Fe 3X 4 can be a good candidatemore » as a rare-earth-free permanent magnet and Fe 3X 4 can be a magnetic nodal-line topological material.« less

Multi-scale simulation of radiation damage accumulation and subsequent hardening in neutron-irradiated α-Fe

DOE PAGES

Dunn, Aaron; Dingreville, Remi; Capolungo, Laurent

2015-11-27

A hierarchical methodology is introduced to predict the effects of radiation damage and irradiation conditions on the yield stress and internal stress heterogeneity developments in polycrystalline α-Fe. Simulations of defect accumulation under displacement cascade damage conditions are performed using spatially resolved stochastic cluster dynamics. The resulting void and dislocation loop concentrations and average sizes are then input into a crystal plasticity formulation that accounts for the change in critical resolved shear stress due to the presence of radiation induced defects. The simulated polycrystalline tensile tests show a good match to experimental hardening data over a wide range of irradiation doses.more » With this capability, stress heterogeneity development and the effect of dose rate on hardening is investigated. The model predicts increased hardening at higher dose rates for low total doses. By contrast, at doses above 10 –2 dpa when cascade overlap becomes significant, the model does not predict significantly different hardening for different dose rates. In conclusion, the development of such a model enables simulation of radiation damage accumulation and associated hardening without relying on experimental data as an input under a wide range of irradiation conditions such as dose, dose rate, and temperature.« less

The role of carbon solubility in Fe-C nano-clusters on the growth of small single-walled carbon nanotubes

NASA Astrophysics Data System (ADS)

Curtarolo, Stefano; Awasthy, Neha; Setyawan, Wahyu; Mora, Elena; Tokune, Toshio; Bolton, Kim; Harutyunyan, Avetik

2008-03-01

Various diameters of alumina-supported Fe catalysts are used to grow single-walled carbon nanotubes (SWCNTs) with chemical vapor decomposition. We find that the reduction of the catalyst size requires an increase of the minimum temperature necessary for the growth. We address this phenomenon in terms of solubility of C in Fe nanoclusters and, by using first principles calculations, we devise a simple model to predict the behavior of the phases competing for stability in Fe-C nanoclusters at low temperature. We show that, as a function particles size, there are three scenarios compatible with steady state-, limited- and no-growth of SWCNTs, corresponding to unaffected, reduced and no solubility of C in the particles. The result raises previously unknown concerns about the growth feasibility of small and very-long SWCNTs within the current Fe CVD technology, and suggests new strategies in the search of better catalysts. Research supported by Honda R.I. and NSF.

A Computationally-Efficient Inverse Approach to Probabilistic Strain-Based Damage Diagnosis

NASA Technical Reports Server (NTRS)

Warner, James E.; Hochhalter, Jacob D.; Leser, William P.; Leser, Patrick E.; Newman, John A

2016-01-01

This work presents a computationally-efficient inverse approach to probabilistic damage diagnosis. Given strain data at a limited number of measurement locations, Bayesian inference and Markov Chain Monte Carlo (MCMC) sampling are used to estimate probability distributions of the unknown location, size, and orientation of damage. Substantial computational speedup is obtained by replacing a three-dimensional finite element (FE) model with an efficient surrogate model. The approach is experimentally validated on cracked test specimens where full field strains are determined using digital image correlation (DIC). Access to full field DIC data allows for testing of different hypothetical sensor arrangements, facilitating the study of strain-based diagnosis effectiveness as the distance between damage and measurement locations increases. The ability of the framework to effectively perform both probabilistic damage localization and characterization in cracked plates is demonstrated and the impact of measurement location on uncertainty in the predictions is shown. Furthermore, the analysis time to produce these predictions is orders of magnitude less than a baseline Bayesian approach with the FE method by utilizing surrogate modeling and effective numerical sampling approaches.

Central Elemental Abundance Ratios In the Perseus Cluster: Resonant Scattering or SN Ia Enrichment?

NASA Technical Reports Server (NTRS)

Dupke, Renato A.; Arnaud, Keith; White, Nicholas E. (Technical Monitor)

2001-01-01

We have determined abundance ratios in the core of the Perseus Cluster for several elements. These ratios indicate a central dominance of Type 1a supernova (SN Ia) ejects similar to that found for A496, A2199 and A3571. Simultaneous analysis of ASCA spectra from SIS1, GIS2, and GIS3 shows that the ratio of Ni to Fe abundances is approx. 3.4 +/- 1.1 times solar within the central 4'. This ratio is consistent with (and more precise than) that observed in other clusters whose central regions are dominated by SN Ia ejecta. Such a large Ni overabundance is predicted by "convective deflagration" explosion models for SNe Ia such as W7 but is inconsistent with delayed detonation models. We note that with current instrumentation the Ni K(alpha) line is confused with Fe K(beta) and that the Ni overabundance we observe has been interpreted by others as an anomalously large ratio of Fe K(beta) to Fe K(alpha) caused by resonant scattering in the Fe K(alpha) line. We argue that a central enhancement of SN Ia ejecta and hence a high ratio of Ni to Fe abundances are naturally explained by scenarios that include the generation of chemical gradients by suppressed SN Ia winds or ram pressure stripping of cluster galaxies. It is not necessary to suppose that the intracluster gas is optically thick to resonant scattering of the Fe K(alpha) line.

Chelate-Modified Fenton Reaction for the Degradation of Trichloroethylene in Aqueous and Two-Phase Systems

PubMed Central

Lewis, Scott; Lynch, Andrew; Bachas, Leonidas; Hampson, Steve; Ormsbee, Lindell; Bhattacharyya, Dibakar

2009-01-01

Abstract The primary objective of this research was to model and understand the chelate-modified Fenton reaction for the destruction of trichloroethylene (TCE) present in both the aqueous and organic (in the form of droplets) phases. The addition of a nontoxic chelate (L), such as citrate or gluconic acid, allows for operation at near-neutral pH and controlled release of Fe(II)/Fe(III). For the standard Fenton reaction at low pH in two-phase systems, an optimum H2O2:Fe(II) molar ratio was found to be between 1:1 and 2:1. Experimentation proved the chelate-modified Fenton reaction effectively dechlorinated TCE in both the aqueous and organic phases at pH 6–7 using low H2O2:Fe(II) molar ratios (4:1 to 8:1). Increasing the L:Fe ratio was found to decrease the rate of H2O2 degradation in both Fe(II) and Fe(III) systems at near-neutral pH. Generalized models were developed to predict the concentration of TCE in the aqueous phase and TCE droplet radius as a function of time using literature-reported hydroxyl radical reaction kinetics and mass transfer relationships. Additional aspects of this work include the reusability of the Fe–citrate complex under repeated H2O2 injections in real water systems as well as packed column studies for simulated groundwater injection. PMID:20418966

Superconductivity pairing mechanism from cobalt impurity doping in FeSe: Spin (s±) or orbital (s++) fluctuation

NASA Astrophysics Data System (ADS)

Urata, T.; Tanabe, Y.; Huynh, K. K.; Yamakawa, Y.; Kontani, H.; Tanigaki, K.

2016-01-01

In high-superconducting transition temperature (Tc) iron-based superconductors, interband sign reversal (s±) and sign preserving (s++) s -wave superconducting states have been primarily discussed as the plausible superconducting mechanism. We study Co impurity scattering effects on the superconductivity in order to achieve an important clue on the pairing mechanism using single-crystal Fe1 -xCoxSe and depict a phase diagram of a FeSe system. Both superconductivity and structural transition/orbital order are suppressed by the Co replacement on the Fe sites and disappear above x = 0.036. These correlated suppressions represent a common background physics behind these physical phenomena in the multiband Fermi surfaces of FeSe. By comparing experimental data and theories so far proposed, the suppression of Tc against the residual resistivity is shown to be much weaker than that predicted in the case of general sign reversal and full gap s± models. The origin of the superconducting paring in FeSe is discussed in terms of its multiband electronic structure.

Diel behavior of iron and other heavy metals in a mountain stream with acidic to neutral pH: Fisher Creek, Montana, USA

USGS Publications Warehouse

Gammons, C.H.; Nimick, D.A.; Parker, S.R.; Cleasby, T.E.; McCleskey, R. Blaine

2005-01-01

Three simultaneous 24-h samplings at three sites over a downstream pH gradient were conducted to examine diel fluctuations in heavy metal concentrations in Fisher Creek, a small mountain stream draining abandoned mine lands in Montana. Average pH values at the upstream (F1), middle (F2), and downstream (F3) monitoring stations were 3.31, 5.46, and 6.80, respectively. The downstream increase in pH resulted in precipitation of hydrous ferric oxide (HFO) and hydrous aluminum oxide (HAO) on the streambed. At F1 and F2, Fe showed strong diel cycles in dissolved concentration and Fe(II)/Fe(III) ratio; these cycles were attributed to daytime photoreduction of Fe(III) to Fe(II), reoxidation of Fe(II) to Fe(III), and temperature-dependent hydrolysis and precipitation of HFO. At the near-neutral downstream station, no evidence of Fe(III) photoreduction was observed, and suspended particles of HFO dominated the total Fe load. HFO precipitation rates between F2 and F3 were highest in the afternoon, due in part to reoxidation of a midday pulse of Fe2+ formed by photoreduction in the upper, acidic portions of the stream. Dissolved concentrations of Fe(II) and Cu decreased tenfold and 2.4-fold, respectively, during the day at F3. These changes were attributed to sorption onto fresh HFO surfaces. Results of surface complexation modeling showed good agreement between observed and predicted Cu concentrations at F3, but only when adsorption enthalpies were added to the thermodynamic database to take into account diel temperature variations. The field and modeling results illustrate that the degree to which trace metals adsorb onto actively forming HFO is strongly temperature dependent. This study is an example of how diel Fe cycles caused by redox and hydrolysis reactions can induce a diel cycle in a trace metal of toxicological importance in downstream waters. Copyright ?? 2005 Elsevier Ltd.

High temperature annealing of fission tracks in fluorapatite, Santa Fe Springs oil field, Los Angeles Basin, California

USGS Publications Warehouse

Naeser, Nancy D.; Crowley, Kevin D.; McCulloh, Thane H.; Reaves, Chris M.; ,

1990-01-01

Annealing of fission tracks is a kinetic process dependent primarily on temperature and to a laser extent on time. Several kinetic models of apatite annealing have been proposed. The predictive capabilities of these models for long-term geologic annealing have been limited to qualitative or semiquantitative at best, because of uncertainties associated with (1) the extrapolation of laboratory observations to geologic conditions, (2) the thermal histories of field samples, and (3) to some extent, the effect of apatite composition on reported annealing temperatures. Thermal history in the Santa Fe Springs oil field, Los Angeles Basin, California, is constrained by an exceptionally well known burial history and present-day temperature gradient. Sediment burial histories are continuous and tightly constrained from about 9 Ma to present, with an important tie at 3.4 Ma. No surface erosion and virtually no uplift were recorded during or since deposition of these sediments, so the burial history is simple and uniquely defined. Temperature gradient (???40??C km-1) is well established from oil-field operations. Fission-track data from the Santa Fe Springs area should thus provide one critical field test of kinetic annealing models for apatite. Fission-track analysis has been performed on apatites from sandstones of Pliocene to Miocene age from a deep drill hole at Santa Fe Springs. Apatite composition, determined by electron microprobe, is fluorapatite [average composition (F1.78Cl0.01OH0.21)] with very low chlorine content [less than Durango apatite; sample means range from 0.0 to 0.04 Cl atoms, calculated on the basis of 26(O, F, Cl, OH)], suggesting that the apatite is not unusually resistant to annealing. Fission tracks are preserved in these apatites at exceptionally high present-day temperatures. Track loss is not complete until temperatures reach the extreme of 167-178??C (at 3795-4090 m depth). The temperature-time annealing relationships indicated by the new data from Santa Fe Springs conflict with predictions based on previously published, commonly used, kinetic annealing models for apatite. Work is proceeding on samples from another area of the basin that may resolve this discrepancy.

Manufacturing of diamond windows for synchrotron radiation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schildkamp, W.; Nikitina, L.

2012-09-15

A new diamond window construction is presented and explicit manufacturing details are given. This window will increase the power dissipation by about a factor of 4 over present day state of the art windows to absorb 600 W of power. This power will be generated by in-vacuum undulators with the storage ring ALBA operating at a design current of 400 mA. Extensive finite element (FE) calculations are included to predict the windows behavior accompanied by explanations for the chosen boundary conditions. A simple linear model was used to cross-check the FE calculations.

Comparative analysis of international standards for the fatigue testing of posterior spinal fixation systems: the importance of preload in ISO 12189.

PubMed

La Barbera, Luigi; Ottardi, Claudia; Villa, Tomaso

2015-10-01

Preclinical evaluation of the mechanical reliability of fixation devices is a mandatory activity before their introduction into market. There are two standardized protocols for preclinical testing of spinal implants. The American Society for Testing Materials (ASTM) recommends the F1717 standard, which describes a vertebrectomy condition that is relatively simple to implement, whereas the International Organization for Standardization (ISO) suggests the 12189 standard, which describes a more complex physiological anterior support-based setup. Moreover, ASTM F1717 is nowadays well established, whereas ISO 12189 has received little attention: A few studies tried to accurately describe the ISO experimental procedure through numeric models, but these studies totally neglect the recommended precompression step. This study aimed to build up a reliable, validated numeric model capable of describing the stress on the rods of a spinal fixator assembled according to ISO 12189 standard procedure. Such a model would more adequately represent the in vitro testing condition. This study used finite element (FE) simulations and experimental validation testing. An FE model of the ISO setup was built to calculate the stress on the rods. Simulation was validated by comparison with experimental strain gauges measurements. The same fixator has been previously virtually mounted in an L2-L4 FE model of the lumbar spine, and stresses in the rods were calculated when the spine was subjected to physiological forces and moments. The comparison between the FE predictions and experimental measurements is in good agreement, thus confirming the suitability of the FE method to evaluate the stresses in the device. The initial precompression induces a significant extension of the assembled construct. As the applied load increases, the initial extension is gradually compensated, so that at peak load the rods are bent in flexion: The final stress value predicted is thus reduced to about 50%, if compared with the previous model where the precompression was not considered. Neglecting the initial preload due to the assembly of the overall construct according to ISO 12189 standard could lead to an overestimation of the stress on the rods up to 50%. To correctly describe the state of stress on the posterior spinal fixator, tested according to the ISO procedure, it is important to take into account the initial preload due to the assembly of the overall construct. Copyright © 2015 Elsevier Inc. All rights reserved.

First-Principles Study of Thermodynamic and Magnetic Properties of Alloys

NASA Astrophysics Data System (ADS)

Zhuravlev, Ivan

The standard theoretical framework for predicting phase diagrams and other thermodynamic properties of alloys requires an adequate representation of the formation enthalpy. An important part of the formation enthalpy in size-mismatched alloys comes from atomic relaxations. The harmonic Kanzaki-Krivoglaz-Khachaturyan model of strain-induced interaction is generalized to concentrated size-mismatched alloys and adapted to first-principles calculations. The configuration dependence of both Kanzaki forces and force constants is represented by real-space cluster expansions that can be constructed based on the calculated forces. Developed configuration-dependent lattice deformation model is implemented for the fcc lattice and applied to Cu1-x Aux and Fe1-x Ptx alloys for concentrations x = 0.25, 0.5, and 0.75. The model is further adapted to concentration wave analysis and Monte Carlo. Good agreement with experiment is found for all systems except CuAu3 and FePt3. The structural and ordering energetics are studied in Au-Fe alloys by combining DFT calculations with effective Hamiltonian techniques: a cluster expansion with structural filters, and CLDM. The phase separation tendency in Au-Fe persists even if the fcc-bcc decomposition is suppressed. The relative stability of disordered bcc and fcc phases observed in nanoparticles is reproduced, but the fully ordered L10 AuFe, L12 Au3Fe, and L1 2 AuFe3 structures are unstable in DFT. Effects of magnetism on the chemical ordering are also discussed. Magnetocrystalline anisotropy is one of the key properties of a magnetic material. Understanding of its temperature and concentration dependence is a challenging theoretical problem with implications for the design of better materials for permanent magnets and other applications. The origins of the anomalous temperature dependence of magnetocrystalline anisotropy in (Fe 1-xCox)2B alloys are elucidated using first-principles calculations within the disordered local moment model. Excellent agreement with experimental data is obtained. Electronic structure calculations are used to examine the magnetic properties of Fe2P-based alloys and the mechanisms through which the Curie temperature and magnetocrystalline anisotropy can be optimized for specific applications. It is found that at elevated temperatures the magnetic interaction in pure Fe2P develops a pronounced two-dimensional character. Co-alloying of Fe2P with Co (or Ni) and Si is suggested as a strategy for maximizing the magnetocrystalline anisotropy above room temperature.

Numerical Calculation Method for Prediction of Ground-borne Vibration near Subway Tunnel

NASA Astrophysics Data System (ADS)

Tsuno, Kiwamu; Furuta, Masaru; Abe, Kazuhisa

This paper describes the development of prediction method for ground-borne vibration from railway tunnels. Field measurement was carried out both in a subway shield tunnel, in the ground and on the ground surface. The generated vibration in the tunnel was calculated by means of the train/track/tunnel interaction model and was compared with the measurement results. On the other hand, wave propagation in the ground was calculated utilizing the empirical model, which was proposed based on the relationship between frequency and material damping coefficient α in order to predict the attenuation in the ground in consideration of frequency characteristics. Numerical calculation using 2-dimensinal FE analysis was also carried out in this research. The comparison between calculated and measured results shows that the prediction method including the model for train/track/tunnel interaction and that for wave propagation is applicable to the prediction of train-induced vibration propagated from railway tunnel.

Monitoring, field experiments, and geochemical modeling of Fe(II) oxidation kinetics in a stream dominated by net-alkaline coal-mine drainage, Pennsylvania, USA

USGS Publications Warehouse

Cravotta, Charles A.

2015-01-01

Watershed-scale monitoring, field aeration experiments, and geochemical equilibrium and kinetic modeling were conducted to evaluate interdependent changes in pH, dissolved CO2, O2, and Fe(II) concentrations that typically take place downstream of net-alkaline, circumneutral coal-mine drainage (CMD) outfalls and during aerobic treatment of such CMD. The kinetic modeling approach, using PHREEQC, accurately simulates observed variations in pH, Fe(II) oxidation, alkalinity consumption, and associated dissolved gas concentrations during transport downstream of the CMD outfalls (natural attenuation) and during 6-h batch aeration tests on the CMD using bubble diffusers (enhanced attenuation). The batch aeration experiments demonstrated that aeration promoted CO2 outgassing, thereby increasing pH and the rate of Fe(II) oxidation. The rate of Fe(II) oxidation was accurately estimated by the abiotic homogeneous oxidation rate law −d[Fe(II)]/dt = k1·[O2]·[H+]−2·[Fe(II)] that indicates an increase in pH by 1 unit at pH 5–8 and at constant dissolved O2 (DO) concentration results in a 100-fold increase in the rate of Fe(II) oxidation. Adjusting for sample temperature, a narrow range of values for the apparent homogeneous Fe(II) oxidation rate constant (k1′) of 0.5–1.7 times the reference value of k1 = 3 × 10−12 mol/L/min (for pH 5–8 and 20 °C), reported by Stumm and Morgan (1996), was indicated by the calibrated models for the 5-km stream reach below the CMD outfalls and the aerated CMD. The rates of CO2 outgassing and O2ingassing in the model were estimated with first-order asymptotic functions, whereby the driving force is the gradient of the dissolved gas concentration relative to equilibrium with the ambient atmosphere. Although the progressive increase in DO concentration to saturation could be accurately modeled as a kinetic function for the conditions evaluated, the simulation of DO as an instantaneous equilibrium process did not affect the model results for Fe(II) or pH. In contrast, the model results for pH and Fe(II) were sensitive to the CO2 mass transfer rate constant (kL,CO2a). The value of kL,CO2a estimated for the stream (0.010 min−1) was within the range for the batch aeration experiments (0–0.033 min−1). These results indicate that the abiotic homogeneous Fe(II) oxidation rate law, with adjustments for variations in temperature and CO2 outgassing rate, may be applied to predict changes in aqueous iron and pH for net-alkaline, ferruginous waters within a stream (natural conditions) or a CMD treatment system (engineered conditions).

GenePRIMP: Improving Microbial Gene Prediction Quality

ScienceCinema

Pati, Amrita

2018-01-24

Amrita Pati of the DOE Joint Genome Institute's Genome Biology group talks about a computational pipeline that evaluates the accuracy of gene models in genomes and metagenomes at different stages of finishing at the "Sequencing, Finishing, Analysis in the Future" meeting in Santa Fe, NM.

The existence of a temperature-driven solid solution in LixFePO4 for 0 <= x <= 1

NASA Astrophysics Data System (ADS)

Delacourt, Charles; Poizot, Philippe; Tarascon, Jean-Marie; Masquelier, Christian

2005-03-01

Lithium-ion batteries have revolutionized the powering of portable electronics. Electrode reactions in these electrochemical systems are based on reversible insertion/deinsertion of Li+ ions into the host electrode material with a concomitant addition/removal of electrons into the host. If such batteries are to find a wider market such as the automotive industry, less expensive positive electrode materials will be required, among which LiFePO4 is a leading contender. An intriguing fundamental problem is to understand the fast electrochemical response from the poorly electronic conducting two-phase LiFePO4/FePO4 system. In contrast to the well-documented two-phase nature of this system at room temperature, we give the first experimental evidence of a solid solution LixFePO4 (0 <= x <= 1) at 450 °C, and two new metastable phases at room temperature with Li0.75FePO4 and Li0.5FePO4 composition. These experimental findings challenge theorists to improve predictive models commonly used in the field. Our results may also lead to improved performances of these electrodes at elevated temperatures.

Spectroscopic, potentiometric and theoretical studies on the binding properties of a novel tripodal polycatechol-imine ligand towards iron(III)

NASA Astrophysics Data System (ADS)

Kanungo, B. K.; Sahoo, Suban K.; Baral, Minati

2008-12-01

A novel multidentate tripodal ligand, cis, cis-1,3,5-tris[(2,3-dihydroxybenzylidene)aminomethyl]cyclohexane (TDBAC, L) containing one catechol unit in each arms of a tripodal amine, cis, cis-1,3,5-tris(aminomethyl)cyclohexane was investigated as a chelator for iron(III) through potentiometric and spectrophotometric methods in an aqueous medium of 0.1N ionic strength and 25 ± 1 °C as well as in ethanol by continuous variation method. From pH metric in water, three protonation constants characterized for the three-hydroxyl groups of the catechol units at ortho were used as input data to evaluate the stability constants of the complexes. Formation of monomeric complexes FeLH 3, FeLH 2, FeLH and FeL were depicted. In ethanol, formation of complexes FeL, Fe 2L and Fe 3L were characterized. Structures of the complexes were explained by using the experimental evidences and predicted through molecular modeling calculations. The ligand showed potential to coordinate iron(III) through three imine nitrogens and three catecholic oxygens at ortho to form a tris(iminocatecholate) type complex.

Prediction of La0.6Sr0.4Co0.2Fe0.8O3 cathode microstructures during sintering: Kinetic Monte Carlo (KMC) simulations calibrated by artificial neural networks

NASA Astrophysics Data System (ADS)

Yan, Zilin; Kim, Yongtae; Hara, Shotaro; Shikazono, Naoki

2017-04-01

The Potts Kinetic Monte Carlo (KMC) model, proven to be a robust tool to study all stages of sintering process, is an ideal tool to analyze the microstructure evolution of electrodes in solid oxide fuel cells (SOFCs). Due to the nature of this model, the input parameters of KMC simulations such as simulation temperatures and attempt frequencies are difficult to identify. We propose a rigorous and efficient approach to facilitate the input parameter calibration process using artificial neural networks (ANNs). The trained ANN reduces drastically the number of trial-and-error of KMC simulations. The KMC simulation using the calibrated input parameters predicts the microstructures of a La0.6Sr0.4Co0.2Fe0.8O3 cathode material during sintering, showing both qualitative and quantitative congruence with real 3D microstructures obtained by focused ion beam scanning electron microscopy (FIB-SEM) reconstruction.

Field-Induced Magnetic Phase Transitions in a Triangular Lattice Antiferromagnet CuFeO 2 up to 14.5 T

NASA Astrophysics Data System (ADS)

Mitsuda, Setsuo; Mase, Motoshi; Prokes, K.; Kitazawa, Hideaki; Katori, H.

2000-11-01

Neutron diffraction studies on a frustrated triangular lattice antiferromagnet (TLA) CuFeO2 have been performed under an applied magnetic field up to 14.5 T. The first-field-induced state was found to be not the commensurate 5-sublattice (↑↑↑↓↓) magnetic state but rather an incommensurate complex helical state reflecting the Heisenberg spin character of orbital singlet Fe3+ magnetic ions. In contrast, the second-field-induced state was found to be the 5-sublattice (↑↑↑↓↓) magnetic state predicted by the two-dimensional (2D) Ising spin TLA model with competing exchange interactions up to the 3rd neighbors.

A physics-based crystallographic modeling framework for describing the thermal creep behavior of Fe-Cr alloys

DOE PAGES

Wen, Wei; Capolungo, Laurent; Patra, Anirban; ...

2017-02-23

In this work, a physics-based thermal creep model is developed based on the understanding of the microstructure in Fe-Cr alloys. This model is associated with a transition state theory based framework that considers the distribution of internal stresses at sub-material point level. The thermally activated dislocation glide and climb mechanisms are coupled in the obstacle-bypass processes for both dislocation and precipitate-type barriers. A kinetic law is proposed to track the dislocation densities evolution in the subgrain interior and in the cell wall. The predicted results show that this model, embedded in the visco-plastic self-consistent (VPSC) framework, captures well the creepmore » behaviors for primary and steady-state stages under various loading conditions. We also discuss the roles of the mechanisms involved.« less

Uncertainties in modeling low-energy neutrino-induced reactions on iron-group nuclei

NASA Astrophysics Data System (ADS)

Paar, N.; Suzuki, T.; Honma, M.; Marketin, T.; Vretenar, D.

2011-10-01

Charged-current neutrino-nucleus cross sections for 54,56Fe and 58,60Ni are calculated and compared using frameworks based on relativistic and Skyrme energy-density functionals and on the shell model. The current theoretical uncertainties in modeling neutrino-nucleus cross sections are assessed in relation to the predicted Gamow-Teller transition strength and available data, to multipole decomposition of the cross sections, and to cross sections averaged over the Michel flux and Fermi-Dirac distribution. By employing different microscopic approaches and models, the decay-at-rest (DAR) neutrino-56Fe cross section and its theoretical uncertainty are estimated to be <σ>th=(258±57)×10-42cm2, in very good agreement with the experimental value <σ>exp=(256±108±43)×10-42cm2.

MnFe2O4-graphene oxide magnetic nanoparticles as a high-performance adsorbent for rare earth elements: Synthesis, isotherms, kinetics, thermodynamics and desorption.

PubMed

Ghobadi, Misagh; Gharabaghi, Mahdi; Abdollahi, Hadi; Boroumand, Zohreh; Moradian, Marzieh

2018-06-05

In recent decades, considerable amounts of rare earth elements have been used and then released into industrial wastewater, which caused serious environmental problems. In this work, in order to recycle rare earth cations (La 3+ and Ce 3+ ) from aqueous solutions, MnFe 2 O 4 -Graphene oxide magnetic nanoparticles were synthesized and after characterization studies, their adsorption isotherms, kinetics, thermodynamics and desorption were comprehensively investigated. Characterized was performed using XRD, FE-SEM, FT-IR, Raman spectroscopy, VSM, BET and DLS. REE adsorption on MnFe 2 O 4 -GO was studied for the first time in the present work and the maximum adsorption capacity at the optimum condition (room temperature and pH = 7) for La 3+ and Ce 3+ were 1001 and 982 mg/g respectively, and the reactions were completed within 20 min. In addition, the adsorption data were well matched with the Langmuir model and the adsorption kinetics were fitted with the pseudo-second order model. The thermodynamic parameters were calculated and the reactions were found to be endothermic and spontaneous. Moreover, the Dubinin-Radushkevich model predicted chemical ion-exchange adsorption. Desorption studies also demonstrated that MnFe 2 O 4 -GO can be regenerated for multiple reuses. Overall, high adsorption capacity, chemical stability, reusability, fast kinetics, easy magnetic separation, and simple synthesis method indicated that MnFe 2 O 4 -GO is a high-performance adsorbent for REE. Copyright © 2018. Published by Elsevier B.V.

Application of granular activated carbon/MnFe2O4 composite immobilized on C. glutamicum MTCC 2745 to remove As(III) and As(V): Kinetic, mechanistic and thermodynamic studies

NASA Astrophysics Data System (ADS)

Podder, M. S.; Majumder, C. B.

2016-01-01

The main objective of the present study was to investigate the efficiency of Corynebacterium glutamicum MTCC 2745 immobilized on granular activated carbon/MnFe2O4 (GAC/MnFe2O4) composite to treat high concentration of arsenic bearing wastewater. Non-linear regression analysis was done for determining the best-fit kinetic model on the basis of three correlation coefficients and three error functions and also for predicting the parameters involved in kinetic models. The results showed that Fractal-like mixed 1,2 order model for As(III) and Brouser-Weron-Sototlongo as well as Fractal-like pseudo second order models for As(V) were proficient to provide realistic description of biosorption/bioaccumulation kinetic. Applicability of mechanistic models in the current study exhibited that the rate governing step in biosorption/bioaccumulation of both As(III) and As(V) was film diffusion rather than intraparticle diffusion. The evaluated thermodynamic parameters ΔG0, ΔH0 and ΔS0 revealed that biosorption/bioaccumulation of both As(III) and As(V) was feasible, spontaneous and exothermic under studied conditions.

Study on validation method for femur finite element model under multiple loading conditions

NASA Astrophysics Data System (ADS)

Guan, Fengjiao; Zhang, Guanjun; Liu, Jie; Wang, Shujing; Luo, Xu

2018-03-01

Acquisition of accurate and reliable constitutive parameters related to bio-tissue materials was beneficial to improve biological fidelity of a Finite Element (FE) model and predict impact damages more effectively. In this paper, a femur FE model was established under multiple loading conditions with diverse impact positions. Then, based on sequential response surface method and genetic algorithms, the material parameters identification was transformed to a multi-response optimization problem. Finally, the simulation results successfully coincided with force-displacement curves obtained by numerous experiments. Thus, computational accuracy and efficiency of the entire inverse calculation process were enhanced. This method was able to effectively reduce the computation time in the inverse process of material parameters. Meanwhile, the material parameters obtained by the proposed method achieved higher accuracy.

A numerical multi-scale model to predict macroscopic material anisotropy of multi-phase steels from crystal plasticity material definitions

NASA Astrophysics Data System (ADS)

Ravi, Sathish Kumar; Gawad, Jerzy; Seefeldt, Marc; Van Bael, Albert; Roose, Dirk

2017-10-01

A numerical multi-scale model is being developed to predict the anisotropic macroscopic material response of multi-phase steel. The embedded microstructure is given by a meso-scale Representative Volume Element (RVE), which holds the most relevant features like phase distribution, grain orientation, morphology etc., in sufficient detail to describe the multi-phase behavior of the material. A Finite Element (FE) mesh of the RVE is constructed using statistical information from individual phases such as grain size distribution and ODF. The material response of the RVE is obtained for selected loading/deformation modes through numerical FE simulations in Abaqus. For the elasto-plastic response of the individual grains, single crystal plasticity based plastic potential functions are proposed as Abaqus material definitions. The plastic potential functions are derived using the Facet method for individual phases in the microstructure at the level of single grains. The proposed method is a new modeling framework and the results presented in terms of macroscopic flow curves are based on the building blocks of the approach, while the model would eventually facilitate the construction of an anisotropic yield locus of the underlying multi-phase microstructure derived from a crystal plasticity based framework.

Modeling the biomechanical and injury response of human liver parenchyma under tensile loading.

PubMed

Untaroiu, Costin D; Lu, Yuan-Chiao; Siripurapu, Sundeep K; Kemper, Andrew R

2015-01-01

The rapid advancement in computational power has made human finite element (FE) models one of the most efficient tools for assessing the risk of abdominal injuries in a crash event. In this study, specimen-specific FE models were employed to quantify material and failure properties of human liver parenchyma using a FE optimization approach. Uniaxial tensile tests were performed on 34 parenchyma coupon specimens prepared from two fresh human livers. Each specimen was tested to failure at one of four loading rates (0.01s(-1), 0.1s(-1), 1s(-1), and 10s(-1)) to investigate the effects of rate dependency on the biomechanical and failure response of liver parenchyma. Each test was simulated by prescribing the end displacements of specimen-specific FE models based on the corresponding test data. The parameters of a first-order Ogden material model were identified for each specimen by a FE optimization approach while simulating the pre-tear loading region. The mean material model parameters were then determined for each loading rate from the characteristic averages of the stress-strain curves, and a stochastic optimization approach was utilized to determine the standard deviations of the material model parameters. A hyperelastic material model using a tabulated formulation for rate effects showed good predictions in terms of tensile material properties of human liver parenchyma. Furthermore, the tissue tearing was numerically simulated using a cohesive zone modeling (CZM) approach. A layer of cohesive elements was added at the failure location, and the CZM parameters were identified by fitting the post-tear force-time history recorded in each test. The results show that the proposed approach is able to capture both the biomechanical and failure response, and accurately model the overall force-deflection response of liver parenchyma over a large range of tensile loadings rates. Copyright © 2014 Elsevier Ltd. All rights reserved.

Reflectance spectroscopy: a tool for predicting the risk of iron chlorosis in soils

NASA Astrophysics Data System (ADS)

Cañasveras, J. C.; Barrón, V.; Del Campillo, M. C.; Viscarra Rossel, R. A.

2012-04-01

Chlorosis due to iron (Fe) deficiency is the most important nutritional problem a plant can have in calcareous soils. The most characteristic symptom of Fe chlorosis is internervial yellowing in the youngest leaves due to a lack of chlorophyll caused by a disorder in Fe nutrition. Fe chlorosis is related with calcium carbonate equivalent (CCE), clay content and Fe extracted with oxalate (Feo). The conventional technique for determining these properties and others, based on laboratory analysis, are time-consuming and costly. Reflectance spectroscopy (RS) is a rapid, non-destructive, less expensive alternative tool that can be used to enhance or replace conventional methods of soil analysis. The aim of this work was to assess the usefulness of RS for the determination of some properties of Mediterranean soils including clay content, CCE, Feo, cation exchange capacity (CEC), organic matter (OM) and pHw, with emphasis on those with a specially marked influence on the risk of Fe chlorosis. To this end, we used partial least-squares regression (PLS) to construct calibration models, leave-one-out cross-validation and an independent validation set. Our results testify to the usefulness of qualitative soil interpretations based on the variable importance for projection (VIP) as derived by PLS decomposition. The accuracy of predictions in each of the Vis-NIR, MIR and combined spectral regions differed considerably between properties. The R2adj and root mean square error (RMSE) for the external validation predictions were as follows: 0.83 and 37 mg kg-1 for clay content in the Vis-NIR-MIR range; 0.99 and 25 mg kg-1 for CCE, 0.80 and 0.1 mg kg-1 for Feo in the MIR range; 0.93 and 3 cmolc kg-1 for CEC in the Vis-NIR range; 0.87 and 2 mg kg-1 for OM in the Vis-NIR-MIR range, 0.61 and 0.2 for pHw in the MIR range. These results testify to the potential of RS in the Vis, NIR and MIR ranges for efficient soil analysis, the acquisition of soil information and the assessment of the risk of Fe chlorosis in soils.

Using directed evolution to improve hydrogen production in chimeric hydrogenases from Clostridia species.

PubMed

Plummer, Scott M; Plummer, Mark A; Merkel, Patricia A; Hagen, Moira; Biddle, Jennifer F; Waidner, Lisa A

2016-11-01

Hydrogenases are enzymes that play a key role in controlling excess reducing equivalents in both photosynthetic and anaerobic organisms. This enzyme is viewed as potentially important for the industrial generation of hydrogen gas; however, insufficient hydrogen production has impeded its use in a commercial process. Here, we explore the potential to circumvent this problem by directly evolving the Fe-Fe hydrogenase genes from two species of Clostridia bacteria. In addition, a computational model based on these mutant sequences was developed and used as a predictive aid for the isolation of enzymes with even greater efficiency in hydrogen production. Two of the improved mutants have a logarithmic increase in hydrogen production in our in vitro assay. Furthermore, the model predicts hydrogenase sequences with hydrogen productions as high as 540-fold over the positive control. Taken together, these results demonstrate the potential of directed evolution to improve the native bacterial hydrogenases as a first step for improvement of hydrogenase activity, further in silico prediction, and finally, construction and demonstration of an improved algal hydrogenase in an in vivo assay of C. reinhardtii hydrogen production. Copyright © 2016 Elsevier Inc. All rights reserved.

Exploring Sulfur & Argon Abundances in Planetary Nebulae as Metallicity- Indicator Surrogates for Iron in the Interstellar Medium

NASA Astrophysics Data System (ADS)

Kwitter, Karen B.; Henry, Richard C.

1999-02-01

Our primary motivation for studying S and Ar distributions in planetary nebulae (PNe) across the Galactic disk is to explore the possibility of a surrogacy between (S+Ar)/O and Fe/O for use as a metallicity indicator in the interstellar medium. The chemical history of the Galaxy is usually studied through O and Fe distributions among objects of different ages. Historically, though, Fe and O have not been measured in the same systems: Fe is easily seen in stars but hard to detect in nebulae; the reverse is true for O. We know that S and Ar abundances are not affected by PN progenitor evolution, and we therefore seek to exploit both their unaltered abundances and ease of detectability in PNe to explore their surrogacy for Fe. If proven valid, this surrogacy carries broad and important ramifications for bridging the gap between stellar and interstellar abundances in the Galaxy, and potentially beyond. Observed S/O and Ar/O gradients will also provide constraints on theoretical stellar yields of S and Ar, since they can be compared with chemical evolution models (which incorporate theoretically-predicted stellar yields, an initial mass function, and rates of star formation and infall) to help place constraints on model parameters.

Statistical theory of diffusion in concentrated bcc and fcc alloys and concentration dependencies of diffusion coefficients in bcc alloys FeCu, FeMn, FeNi, and FeCr

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vaks, V. G.; Khromov, K. Yu., E-mail: khromov-ky@nrcki.ru; Pankratov, I. R.

2016-07-15

The statistical theory of diffusion in concentrated bcc and fcc alloys with arbitrary pairwise interatomic interactions based on the master equation approach is developed. Vacancy–atom correlations are described using both the second-shell-jump and the nearest-neighbor-jump approximations which are shown to be usually sufficiently accurate. General expressions for Onsager coefficients in terms of microscopic interatomic interactions and some statistical averages are given. Both the analytical kinetic mean-field and the Monte Carlo methods for finding these averages are described. The theory developed is used to describe sharp concentration dependencies of diffusion coefficients in several iron-based alloy systems. For the bcc alloys FeCu,more » FeMn, and FeNi, we predict the notable increase of the iron self-diffusion coefficient with solute concentration c, up to several times, even though values of c possible for these alloys do not exceed some percent. For the bcc alloys FeCr at high temperatures T ≳ 1400 K, we show that the very strong and peculiar concentration dependencies of both tracer and chemical diffusion coefficients observed in these alloys can be naturally explained by the theory, without invoking exotic models discussed earlier.« less

Automation of a DXA-based finite element tool for clinical assessment of hip fracture risk.

PubMed

Luo, Yunhua; Ahmed, Sharif; Leslie, William D

2018-03-01

Finite element analysis of medical images is a promising tool for assessing hip fracture risk. Although a number of finite element models have been developed for this purpose, none of them have been routinely used in clinic. The main reason is that the computer programs that implement the finite element models have not been completely automated, and heavy training is required before clinicians can effectively use them. By using information embedded in clinical dual energy X-ray absorptiometry (DXA), we completely automated a DXA-based finite element (FE) model that we previously developed for predicting hip fracture risk. The automated FE tool can be run as a standalone computer program with the subject's raw hip DXA image as input. The automated FE tool had greatly improved short-term precision compared with the semi-automated version. To validate the automated FE tool, a clinical cohort consisting of 100 prior hip fracture cases and 300 matched controls was obtained from a local community clinical center. Both the automated FE tool and femoral bone mineral density (BMD) were applied to discriminate the fracture cases from the controls. Femoral BMD is the gold standard reference recommended by the World Health Organization for screening osteoporosis and for assessing hip fracture risk. The accuracy was measured by the area under ROC curve (AUC) and odds ratio (OR). Compared with femoral BMD (AUC = 0.71, OR = 2.07), the automated FE tool had a considerably improved accuracy (AUC = 0.78, OR = 2.61 at the trochanter). This work made a large step toward applying our DXA-based FE model as a routine clinical tool for the assessment of hip fracture risk. Furthermore, the automated computer program can be embedded into a web-site as an internet application. Copyright © 2017 Elsevier B.V. All rights reserved.

Potential for microbial H2 and metal transformations associated with novel bacteria and archaea in deep terrestrial subsurface sediments

PubMed Central

Hernsdorf, Alex W; Amano, Yuki; Miyakawa, Kazuya; Ise, Kotaro; Suzuki, Yohey; Anantharaman, Karthik; Probst, Alexander; Burstein, David; Thomas, Brian C; Banfield, Jillian F

2017-01-01

Geological sequestration in deep underground repositories is the prevailing proposed route for radioactive waste disposal. After the disposal of radioactive waste in the subsurface, H2 may be produced by corrosion of steel and, ultimately, radionuclides will be exposed to the surrounding environment. To evaluate the potential for microbial activities to impact disposal systems, we explored the microbial community structure and metabolic functions of a sediment-hosted ecosystem at the Horonobe Underground Research Laboratory, Hokkaido, Japan. Overall, we found that the ecosystem hosted organisms from diverse lineages, including many from the phyla that lack isolated representatives. The majority of organisms can metabolize H2, often via oxidative [NiFe] hydrogenases or electron-bifurcating [FeFe] hydrogenases that enable ferredoxin-based pathways, including the ion motive Rnf complex. Many organisms implicated in H2 metabolism are also predicted to catalyze carbon, nitrogen, iron and sulfur transformations. Notably, iron-based metabolism is predicted in a novel lineage of Actinobacteria and in a putative methane-oxidizing ANME-2d archaeon. We infer an ecological model that links microorganisms to sediment-derived resources and predict potential impacts of microbial activity on H2 consumption and retardation of radionuclide migration. PMID:28350393

Four-Phase Dendritic Model for the Prediction of Macrosegregation, Shrinkage Cavity, and Porosity in a 55-Ton Ingot

NASA Astrophysics Data System (ADS)

Ge, Honghao; Ren, Fengli; Li, Jun; Han, Xiujun; Xia, Mingxu; Li, Jianguo

2017-03-01

A four-phase dendritic model was developed to predict the macrosegregation, shrinkage cavity, and porosity during solidification. In this four-phase dendritic model, some important factors, including dendritic structure for equiaxed crystals, melt convection, crystals sedimentation, nucleation, growth, and shrinkage of solidified phases, were taken into consideration. Furthermore, in this four-phase dendritic model, a modified shrinkage criterion was established to predict shrinkage porosity (microporosity) of a 55-ton industrial Fe-3.3 wt pct C ingot. The predicted macrosegregation pattern and shrinkage cavity shape are in a good agreement with experimental results. The shrinkage cavity has a significant effect on the formation of positive segregation in hot top region, which generally forms during the last stage of ingot casting. The dendritic equiaxed grains also play an important role on the formation of A-segregation. A three-dimensional laminar structure of A-segregation in industrial ingot was, for the first time, predicted by using a 3D case simulation.

Incorporating ligament laxity in a finite element model for the upper cervical spine.

PubMed

Lasswell, Timothy L; Cronin, Duane S; Medley, John B; Rasoulinejad, Parham

2017-11-01

Predicting physiological range of motion (ROM) using a finite element (FE) model of the upper cervical spine requires the incorporation of ligament laxity. The effect of ligament laxity can be observed only on a macro level of joint motion and is lost once ligaments have been dissected and preconditioned for experimental testing. As a result, although ligament laxity values are recognized to exist, specific values are not directly available in the literature for use in FE models. The purpose of the current study is to propose an optimization process that can be used to determine a set of ligament laxity values for upper cervical spine FE models. Furthermore, an FE model that includes ligament laxity is applied, and the resulting ROM values are compared with experimental data for physiological ROM, as well as experimental data for the increase in ROM when a Type II odontoid fracture is introduced. The upper cervical spine FE model was adapted from a 50th percentile male full-body model developed with the Global Human Body Models Consortium (GHBMC). FE modeling was performed in LS-DYNA and LS-OPT (Livermore Software Technology Group) was used for ligament laxity optimization. Ordinate-based curve matching was used to minimize the mean squared error (MSE) between computed load-rotation curves and experimental load-rotation curves under flexion, extension, and axial rotation with pure moment loads from 0 to 3.5 Nm. Lateral bending was excluded from the optimization because the upper cervical spine was considered to be primarily responsible for flexion, extension, and axial rotation. Based on recommendations from the literature, four varying inputs representing laxity in select ligaments were optimized to minimize the MSE. Funding was provided by the Natural Sciences and Engineering Research Council of Canada as well as GHMBC. The present study was funded by the Natural Sciences and Engineering Research Council of Canada to support the work of one graduate student. There are no conflicts of interest to be reported. The MSE was reduced to 0.28 in the FE model with optimized ligament laxity compared with an MSE 0f 4.16 in the FE model without laxity. In all load cases, incorporating ligament laxity improved the agreement between the ROM of the FE model and the ROM of the experimental data. The ROM for axial rotation and extension was within one standard deviation of the experimental data. The ROM for flexion and lateral bending was outside one standard deviation of the experimental data, but a compromise was required to use one set of ligament laxity values to achieve a best fit to all load cases. Atlanto-occipital motion was compared as a ratio to overall ROM, and only in extension did the inclusion of ligament laxity not improve the agreement. After a Type II odontoid fracture was incorporated into the model, the increase in ROM was consistent with experimental data from the literature. The optimization approach used in this study provided values for ligament laxities that, when incorporated into the FE model, generally improved the ROM response when compared with experimental data. Successfully modeling a Type II odontoid fracture showcased the robustness of the FE model, which can now be used in future biomechanics studies. Copyright © 2017 Elsevier Inc. All rights reserved.

Local and average structure of Mn- and La-substituted BiFeO3

NASA Astrophysics Data System (ADS)

Jiang, Bo; Selbach, Sverre M.

2017-06-01

The local and average structure of solid solutions of the multiferroic perovskite BiFeO3 is investigated by synchrotron X-ray diffraction (XRD) and electron density functional theory (DFT) calculations. The average experimental structure is determined by Rietveld refinement and the local structure by total scattering data analyzed in real space with the pair distribution function (PDF) method. With equal concentrations of La on the Bi site or Mn on the Fe site, La causes larger structural distortions than Mn. Structural models based on DFT relaxed geometry give an improved fit to experimental PDFs compared to models constrained by the space group symmetry. Berry phase calculations predict a higher ferroelectric polarization than the experimental literature values, reflecting that structural disorder is not captured in either average structure space group models or DFT calculations with artificial long range order imposed by periodic boundary conditions. Only by including point defects in a supercell, here Bi vacancies, can DFT calculations reproduce the literature results on the structure and ferroelectric polarization of Mn-substituted BiFeO3. The combination of local and average structure sensitive experimental methods with DFT calculations is useful for illuminating the structure-property-composition relationships in complex functional oxides with local structural distortions.

Identification of differences between finite element analysis and experimental vibration data

NASA Technical Reports Server (NTRS)

Lawrence, C.

1986-01-01

An important problem that has emerged from combined analytical/experimental investigations is the task of identifying and quantifying the differences between results predicted by F.E. analysis and results obtained from experiment. The objective of this study is to extend and evaluate the procedure developed by Sidhu for correlation of linear F.E. and modal test data to include structures with viscous damping. The desirability of developing this procedure is that the differences are identified in terms of physical mass, damping, and stiffness parameters instead of in terms of frequencies and modes shapes. Since the differences are computed in terms of physical parameters, locations of modeling problems can be directly identified in the F.E. model. From simulated data it was determined that the accuracy of the computed differences increases as the number of experimentally measured modes included in the calculations is increased. When the number of experimental modes is at least equal to the number of translational degrees of freedom in the F.E. model both the location and magnitude of the differences can be computed very accurately. When the number of modes is less than this amount the location of the differences may be determined even though their magnitudes will be under estimated.

Local and average structure of Mn- and La-substituted BiFeO 3

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jiang, Bo; Selbach, Sverre M.

2017-06-01

The local and average structure of solid solutions of the multiferroic perovskite BiFeO 3 is investigated by synchrotron X-ray diffraction (XRD) and electron density functional theory (DFT) calculations. The average experimental structure is determined by Rietveld refinement and the local structure by total scattering data analyzed in real space with the pair distribution function (PDF) method. With equal concentrations of La on the Bi site or Mn on the Fe site, La causes larger structural distortions than Mn. Structural models based on DFT relaxed geometry give an improved fit to experimental PDFs compared to models constrained by the space groupmore » symmetry. Berry phase calculations predict a higher ferroelectric polarization than the experimental literature values, reflecting that structural disorder is not captured in either average structure space group models or DFT calculations with artificial long range order imposed by periodic boundary conditions. Only by including point defects in a supercell, here Bi vacancies, can DFT calculations reproduce the literature results on the structure and ferroelectric polarization of Mn-substituted BiFeO 3. The combination of local and average structure sensitive experimental methods with DFT calculations is useful for illuminating the structure-property-composition relationships in complex functional oxides with local structural distortions.« less

Stability of the 1144 phase in iron pnictides

DOE Office of Scientific and Technical Information (OSTI.GOV)

Song, B. Q.; Nguyen, Manh Cuong; Wang, C. Z.

A series of iron arsenides (e.g., CaRbFe 4As 4, SrCsFe 4As 4) have been discovered recently, and have provoked a rise in superconductor searches in a different phase, known as the 1144 phase. For the presence of various chemical substitutions, it is believed that more 1144 compounds remain to be discovered. Here in this work, we perform general model analysis as well as scenario calculation on a basis of density functional theory to investigate phase stability in a variety of compounds. We predict that the 1144-type phase could be stabilized in EuKFe 4As 4, EuRbFe 4As 4, EuCsFe 4As 4,more » CaCsFe 4P 4, SrCsFe 4P 4, BaCsFe 4P 4, InCaFe 4As 4, InSrFe 4As 4, etc. Remarkably, it involves rare earths, trivalence elements (e.g., indium) and iron phosphides, which greatly expands the range of its existence and suggests a promising prospect for experimental synthesis. In addition, we find that the formation of many random doping compounds (e.g., Ba 0.5Cs 0.5Fe 2As 2, Ba 0.5 Rb 0.5Fe 2As 2) is driven by entropy and could be annealed to a 1144-type phase. Eventually, we plot a phase diagram about two structural factors Δa and Δc, giving a bird's-eye view of stability of various 1144 compounds.« less

Stability of the 1144 phase in iron pnictides

DOE PAGES

Song, B. Q.; Nguyen, Manh Cuong; Wang, C. Z.; ...

2018-03-14

A series of iron arsenides (e.g., CaRbFe 4As 4, SrCsFe 4As 4) have been discovered recently, and have provoked a rise in superconductor searches in a different phase, known as the 1144 phase. For the presence of various chemical substitutions, it is believed that more 1144 compounds remain to be discovered. Here in this work, we perform general model analysis as well as scenario calculation on a basis of density functional theory to investigate phase stability in a variety of compounds. We predict that the 1144-type phase could be stabilized in EuKFe 4As 4, EuRbFe 4As 4, EuCsFe 4As 4,more » CaCsFe 4P 4, SrCsFe 4P 4, BaCsFe 4P 4, InCaFe 4As 4, InSrFe 4As 4, etc. Remarkably, it involves rare earths, trivalence elements (e.g., indium) and iron phosphides, which greatly expands the range of its existence and suggests a promising prospect for experimental synthesis. In addition, we find that the formation of many random doping compounds (e.g., Ba 0.5Cs 0.5Fe 2As 2, Ba 0.5 Rb 0.5Fe 2As 2) is driven by entropy and could be annealed to a 1144-type phase. Eventually, we plot a phase diagram about two structural factors Δa and Δc, giving a bird's-eye view of stability of various 1144 compounds.« less

Stability of the 1144 phase in iron pnictides

NASA Astrophysics Data System (ADS)

Song, B. Q.; Nguyen, Manh Cuong; Wang, C. Z.; Ho, K. M.

2018-03-01

A series of iron arsenides (e.g., CaRbFe4As4 , SrCsFe4As4 ) have been discovered recently, and have provoked a rise in superconductor searches in a different phase, known as the 1144 phase. For the presence of various chemical substitutions, it is believed that more 1144 compounds remain to be discovered. In this work, we perform general model analysis as well as scenario calculation on a basis of density functional theory to investigate phase stability in a variety of compounds. We predict that the 1144-type phase could be stabilized in EuKFe4As4 , EuRbFe4As4 , EuCsFe4As4 , CaCsFe4P4 , SrCsFe4P4 , BaCsFe4P4 , InCaFe4As4 , InSrFe4As4 , etc. Remarkably, it involves rare earths, trivalence elements (e.g., indium) and iron phosphides, which greatly expands the range of its existence and suggests a promising prospect for experimental synthesis. In addition, we find that the formation of many random doping compounds (e.g., Ba0.5Cs0.5Fe2As2 , Ba0.5Rb0.5Fe2As2 ) is driven by entropy and could be annealed to a 1144-type phase. Eventually, we plot a phase diagram about two structural factors Δ a and Δ c , giving a bird's-eye view of stability of various 1144 compounds.

Stochastic Simulation of Isotopic Exchange Mechanisms for Fe(II)-Catalyzed Recrystallization of Goethite.

PubMed

Zarzycki, Piotr; Rosso, Kevin M

2017-07-05

Understanding Fe(II)-catalyzed transformations of Fe(III)-(oxyhydr)oxides is critical for correctly interpreting stable isotopic distributions and for predicting the fate of metal ions in the environment. Recent Fe isotopic tracer experiments have shown that goethite undergoes rapid recrystallization without phase change when exposed to aqueous Fe(II). The proposed explanation is oxidation of sorbed Fe(II) and reductive Fe(II) release coupled 1:1 by electron conduction through crystallites. Given the availability of two tracer exchange data sets that explore pH and particle size effects (e.g., Handler et al. Environ. Sci. Technol. 2014 , 48 , 11302 - 11311 ; Joshi and Gorski Environ. Sci. Technol. 2016 , 50 , 7315 - 7324 ), we developed a stochastic simulation that exactly mimics these experiments, while imposing the 1:1 constraint. We find that all data can be represented by this model, and unifying mechanistic information emerges. At pH 7.5 a rapid initial exchange is followed by slower exchange, consistent with mixed surface- and diffusion-limited kinetics arising from prominent particle aggregation. At pH 5.0 where aggregation and net Fe(II) sorption are minimal, that exchange is quantitatively proportional to available particle surface area and the density of sorbed Fe(II) is more readily evident. Our analysis reveals a fundamental atom exchange rate of ∼10 -5 Fe nm -2 s -1 , commensurate with some of the reported reductive dissolution rates of goethite, suggesting Fe(II) release is the rate-limiting step in the conduction mechanism during recrystallization.

Three-Dimensional Mathematical Model of Oxygen Transport Behavior in Electroslag Remelting Process

NASA Astrophysics Data System (ADS)

Huang, Xuechi; Li, Baokuan; Liu, Zhongqiu

2018-04-01

A transient three-dimensional model has been proposed to investigate the oxygen transport behavior in electroslag remelting process. The electromagnetism, heat transfer, multiphase flow, and species transport were calculated simultaneously by finite volume method. The volume of fluid approach was adopted to trace the metal-slag-air three-phase flow. Based on the necessary thermodynamics of oxygen transport behavior, a kinetic model was established to predict the mass source terms in species transport equation. The kinetic correction factor was proposed to account for the effect of the oxide scale formed on the electrode on the FeO content in slag. Finally, the effect of applied current on the oxygen transfer was studied. The predicted result agrees well with the measured data when the kinetic correction factor is set to be 0.5. The temperature distribution that affects the thermodynamics differs at the interfaces. The oxygen in air is absorbed into slag due to the oxidation at the slag/air interface. The Fe2O3 in slag and the oxide scale contribute to the increase of FeO content in slag, and the latter one plays the leading role. The oxygen transfer from slag to metal mainly occurs during the formation of the droplet at the slag/metal droplet interface. With the current increasing from 1200 to 1800 A, the oxygen content increases from 76.4 to 89.8 ppm, and then slightly declines to 89.2 ppm when the current increases to 2100 A.

Numerical stress analysis of the iris tissue induced by pupil expansion: Comparison of commercial devices

PubMed Central

Wang, Xiaofei; Perera, Shamira A.; Girard, Michaël J. A.

2018-01-01

Purpose (1) To use finite element (FE) modelling to estimate local iris stresses (i.e. internal forces) as a result of mechanical pupil expansion; and to (2) compare such stresses as generated from several commercially available expanders (Iris hooks, APX dilator and Malyugin ring) to determine which design and deployment method are most likely to cause iris damage. Methods We used a biofidelic 3-part iris FE model that consisted of the stroma, sphincter and dilator muscles. Our FE model simulated expansion of the pupil from 3 mm to a maximum of 6 mm using the aforementioned pupil expanders, with uniform circular expansion used for baseline comparison. FE-derived stresses, resultant forces and area of final pupil opening were compared across devices for analysis. Results Our FE models demonstrated that the APX dilator generated the highest stresses on the sphincter muscles, (max: 6.446 MPa; average: 5.112 MPa), followed by the iris hooks (max: 5.680 MPa; average: 5.219 MPa), and the Malyugin ring (max: 2.144 MPa; average: 1.575 MPa). Uniform expansion generated the lowest stresses (max: 0.435MPa; average: 0.377 MPa). For pupil expansion, the APX dilator required the highest force (41.22 mN), followed by iris hooks (40.82 mN) and the Malyugin ring (18.56 mN). Conclusion Our study predicted that current pupil expanders exert significantly higher amount of stresses and forces than required during pupil expansion. Our work may serve as a guide for the development and design of next-generation pupil expanders. PMID:29538452

IMF and [Na/Fe] abundance ratios from optical and NIR spectral features in early-type galaxies

NASA Astrophysics Data System (ADS)

La Barbera, F.; Vazdekis, A.; Ferreras, I.; Pasquali, A.; Allende Prieto, C.; Röck, B.; Aguado, D. S.; Peletier, R. F.

2017-01-01

We present a joint analysis of the four most prominent sodium-sensitive features (Na D, Na I λ8190Å, Na I λ1.14 μm, and Na I λ2.21 μm), in the optical and near-infrared spectral ranges, of two nearby, massive (σ ˜ 300 km s-1), early-type galaxies (named XSG1 and XSG2). Our analysis relies on deep Very Large Telescope/X-Shooter long-slit spectra, along with newly developed stellar population models, allowing for [Na/Fe] variations, up to ˜1.2 dex, over a wide range of age, total metallicity, and initial mass function (IMF) slope. The new models show that the response of the Na-dependent spectral indices to [Na/Fe] is stronger when the IMF is bottom heavier. For the first time, we are able to match all four Na features in the central regions of massive early-type galaxies finding an overabundance of [Na/Fe] in the range 0.5-0.7 dex and a bottom-heavy IMF. Therefore, individual abundance variations cannot be fully responsible for the trends of gravity-sensitive indices, strengthening the case towards a non-universal IMF. Given current limitations of theoretical atmosphere models, our [Na/Fe] estimates should be taken as upper limits. For XSG1, where line strengths are measured out to ˜0.8 Re, the radial trend of [Na/Fe] is similar to [α/Fe] and [C/Fe], being constant out to ˜0.5 Re, and decreasing by ˜0.2-0.3 dex at ˜0.8 Re, without any clear correlation with local metallicity. Such a result seems to be in contrast to the predicted increase of Na nucleosynthetic yields from asymptotic giant branch stars and Type II supernovae. For XSG1, the Na-inferred IMF radial profile is consistent, within the errors, with that derived from TiO features and the Wing-Ford band presented in a recent paper.

Biorelevant media resistant co-culture model mimicking permeability of human intestine.

PubMed

Antoine, Delphine; Pellequer, Yann; Tempesta, Camille; Lorscheidt, Stefan; Kettel, Bernadette; Tamaddon, Lana; Jannin, Vincent; Demarne, Frédéric; Lamprecht, Alf; Béduneau, Arnaud

2015-03-15

Cell culture models are currently used to predict absorption pattern of new compounds and formulations in the human gastro-intestinal tract (GIT). One major drawback is the lack of relevant apical incubation fluids allowing mimicking luminal conditions in the GIT. Here, we suggest a culture model compatible with biorelevant media, namely Fasted State Simulated Intestinal Fluid (FaSSIF) and Fed State Simulated Intestinal Fluid (FeSSIF). Co-culture was set up from Caco-2 and mucus-secreting HT29-MTX cells using an original seeding procedure. Viability and cytotoxicity assays were performed following incubation of FeSSIF and FaSSIF with co-culture. Influence of biorelevant fluids on paracellular permeability or transporter proteins were also evaluated. Results were compared with Caco-2 and HT29-MTX monocultures. While Caco-2 viability was strongly affected with FeSSIF, no toxic effect was detected for the co-cultures in terms of viability and lactate dehydrogenase release. The addition of FeSSIF to the basolateral compartment of the co-culture induced cytotoxic effects which suggested the apical mucus barrier being cell protective. In contrast to FeSSIF, FaSSIF induced a slight increase of the paracellular transport and both tested media inhibited partially the P-gp-mediated efflux in the co-culture. Additionally, the absorptive transport of propranolol hydrochloride, a lipophilic β-blocker, was strongly affected by biorelevant fluids. This study demonstrated the compatibility of the Caco-2/HT29-MTX model with some of the current biorelevant media. Combining biorelevant intestinal fluids with features such as mucus secretion, adjustable paracellular and P-gp mediated transports, is a step forward to more realistic in-vitro models of the human intestine. Copyright © 2015. Published by Elsevier B.V.

[Numerical finite element modeling of custom car seat using computer aided design].

PubMed

Huang, Xuqi; Singare, Sekou

2014-02-01

A good cushion can not only provide the sitter with a high comfort, but also control the distribution of the hip pressure to reduce the incidence of diseases. The purpose of this study is to introduce a computer-aided design (CAD) modeling method of the buttocks-cushion using numerical finite element (FE) simulation to predict the pressure distribution on the buttocks-cushion interface. The buttock and the cushion model geometrics were acquired from a laser scanner, and the CAD software was used to create the solid model. The FE model of a true seated individual was developed using ANSYS software (ANSYS Inc, Canonsburg, PA). The model is divided into two parts, i.e. the cushion model made of foam and the buttock model represented by the pelvis covered with a soft tissue layer. Loading simulations consisted of imposing a vertical force of 520N on the pelvis, corresponding to the weight of the user upper extremity, and then solving iteratively the system.

Computational modeling of high-entropy alloys: Structures, thermodynamics and elasticity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gao, Michael C.; Gao, Pan; Hawk, Jeffrey A.

This study provides a short review on computational modeling on the formation, thermodynamics, and elasticity of single-phase high-entropy alloys (HEAs). Hundreds of predicted single-phase HEAs were re-examined using various empirical thermo-physical parameters. Potential BCC HEAs (CrMoNbTaTiVW, CrMoNbReTaTiVW, and CrFeMoNbReRuTaVW) were suggested based on CALPHAD modeling. The calculated vibrational entropies of mixing are positive for FCC CoCrFeNi, negative for BCC MoNbTaW, and near-zero for HCP CoOsReRu. The total entropies of mixing were observed to trend in descending order: CoCrFeNi > CoOsReRu > MoNbTaW. Calculated lattice parameters agree extremely well with averaged values estimated from the rule of mixtures (ROM) if themore » same crystal structure is used for the elements and the alloy. The deviation in the calculated elastic properties from ROM for select alloys is small but is susceptible to the choice used for the structures of pure components.« less

Computational modeling of high-entropy alloys: Structures, thermodynamics and elasticity

DOE PAGES

Gao, Michael C.; Gao, Pan; Hawk, Jeffrey A.; ...

2017-10-12

This study provides a short review on computational modeling on the formation, thermodynamics, and elasticity of single-phase high-entropy alloys (HEAs). Hundreds of predicted single-phase HEAs were re-examined using various empirical thermo-physical parameters. Potential BCC HEAs (CrMoNbTaTiVW, CrMoNbReTaTiVW, and CrFeMoNbReRuTaVW) were suggested based on CALPHAD modeling. The calculated vibrational entropies of mixing are positive for FCC CoCrFeNi, negative for BCC MoNbTaW, and near-zero for HCP CoOsReRu. The total entropies of mixing were observed to trend in descending order: CoCrFeNi > CoOsReRu > MoNbTaW. Calculated lattice parameters agree extremely well with averaged values estimated from the rule of mixtures (ROM) if themore » same crystal structure is used for the elements and the alloy. The deviation in the calculated elastic properties from ROM for select alloys is small but is susceptible to the choice used for the structures of pure components.« less

Finite Element Analysis of Drilling of Carbon Fibre Reinforced Composites

NASA Astrophysics Data System (ADS)

Isbilir, Ozden; Ghassemieh, Elaheh

2012-06-01

Despite the increased applications of the composite materials in aerospace due to their exceptional physical and mechanical properties, the machining of composites remains a challenge. Fibre reinforced laminated composites are prone to different damages during machining process such as delamination, fibre pull-out, microcracks, thermal damages. Optimization of the drilling process parameters can reduces the probability of these damages. In the current research, a 3D finite element (FE) model is developed of the process of drilling in the carbon fibre reinforced composite (CFC). The FE model is used to investigate the effects of cutting speed and feed rate on thrust force, torque and delamination in the drilling of carbon fiber reinforced laminated composite. A mesoscale FE model taking into account of the different oriented plies and interfaces has been proposed to predict different damage modes in the plies and delamination. For validation purposes, experimental drilling tests have been performed and compared to the results of the finite element analysis. Using Matlab a digital image analysis code has been developed to assess the delamination factor produced in CFC as a result of drilling.

Determination of Mechanical Properties of Spatially Heterogeneous Breast Tissue Specimens Using Contact Mode Atomic Force Microscopy (AFM)

PubMed Central

Roy, Rajarshi; Desai, Jaydev P.

2016-01-01

This paper outlines a comprehensive parametric approach for quantifying mechanical properties of spatially heterogeneous thin biological specimens such as human breast tissue using contact-mode Atomic Force Microscopy. Using inverse finite element (FE) analysis of spherical nanoindentation, the force response from hyperelastic material models is compared with the predicted force response from existing analytical contact models, and a sensitivity study is carried out to assess uniqueness of the inverse FE solution. Furthermore, an automation strategy is proposed to analyze AFM force curves with varying levels of material nonlinearity with minimal user intervention. Implementation of our approach on an elastic map acquired from raster AFM indentation of breast tissue specimens indicates that a judicious combination of analytical and numerical techniques allow more accurate interpretation of AFM indentation data compared to relying on purely analytical contact models, while keeping the computational cost associated an inverse FE solution with reasonable limits. The results reported in this study have several implications in performing unsupervised data analysis on AFM indentation measurements on a wide variety of heterogeneous biomaterials. PMID:25015130

Observation and modelling of the Fe XXI line profile observed by IRIS during the impulsive phase of flares

NASA Astrophysics Data System (ADS)

Polito, V.; Testa, P.; De Pontieu, B.; Allred, J. C.

2017-12-01

The observation of the high temperature (above 10 MK) Fe XXI 1354.1 A line with the Interface Region Imaging Spectrograph (IRIS) has provided significant insights into the chromospheric evaporation process in flares. In particular, the line is often observed to be completely blueshifted, in contrast to previous observations at lower spatial and spectral resolution, and in agreement with predictions from theoretical models. Interestingly, the line is also observed to be mostly symmetric and with a large excess above the thermal width. One popular interpretation for the excess broadening is given by assuming a superposition of flows from different loop strands. In this work, we perform a statistical analysis of Fe XXI line profiles observed by IRIS during the impulsive phase of flares and compare our results with hydrodynamic simulations of multi-thread flare loops performed with the 1D RADYN code. Our results indicate that the multi-thread models cannot easily reproduce the symmetry of the line and that some other physical process might need to be invoked in order to explain the observed profiles.

Removal of Crystal Violet by Using Reduced-Graphene-Oxide-Supported Bimetallic Fe/Ni Nanoparticles (rGO/Fe/Ni): Application of Artificial Intelligence Modeling for the Optimization Process

PubMed Central

Ruan, Wenqian; Qi, Jimei; Hou, Yu; Cao, Rensheng; Wei, Xionghui

2018-01-01

Reduced-graphene-oxide-supported bimetallic Fe/Ni nanoparticles were synthesized in this study for the removal of crystal violet (CV) dye from aqueous solutions. This material was characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM) coupled with energy dispersive spectroscopy (EDS), Raman spectroscopy, N2-sorption, and X-ray photoelectron spectroscopy (XPS). The influence of independent parameters (namely, initial dye concentration, initial pH, contact time, and temperature) on the removal efficiency were investigated via Box–Behnken design (BBD). Artificial intelligence (i.e., artificial neural network, genetic algorithm, and particle swarm optimization) was used to optimize and predict the optimum conditions and obtain the maximum removal efficiency. The zero point of charge (pHZPC) of rGO/Fe/Ni composites was determined by using the salt addition method. The experimental equilibrium data were fitted well to the Freundlich model for the evaluation of the actual behavior of CV adsorption, and the maximum adsorption capacity was estimated as 2000.00 mg/g. The kinetic study discloses that the adsorption processes can be satisfactorily described by the pseudo-second-order model. The values of Gibbs free energy change (ΔG0), entropy change (ΔS0), and enthalpy change (ΔH0) demonstrate the spontaneous and endothermic nature of the adsorption of CV onto rGO/Fe/Ni composites. PMID:29789483

Green Function Calculations of Properties for the Magnetocaloric Layered Structures Based Upon FeMnAsP

NASA Astrophysics Data System (ADS)

Schilling, Osvaldo F.

2016-11-01

The alternating Fe-Mn layered structures of the compounds FeMnAsxP1-x display properties which have been demonstrated experimentally as very promising as far as commercial applications of the magnetocaloric effect are concerned. However, the theoretical literature on this and other families of magnetocaloric compounds still adopts simple molecular-field models in the description of important statistical mechanical properties like the entropy variation that accompanies applied isothermal magnetic field cycling, as well as the temperature variation following adiabatic magnetic field cycles. In the present paper, a random phase approximation Green function theoretical treatment is applied to such structures. The advantages of such approach are well known since the details of the crystal structure are easily incorporated in the model, as well as a precise description of correlations between neighbor spins can be obtained. We focus on a simple one-exchange parameter Heisenberg model, and the observed first-order phase transitions are reproduced by the introduction of a biquadratic term in the Hamiltonian whose origin is related both to the magnetoelastic coupling with the phonon spectrum in these compounds as well as with the values of spins in the Fe and Mn ions. The calculations are compared with experimental magnetocaloric data for the FeMnAsxP1-x compounds. In particular, the magnetic field dependence for the entropy variation at the transition temperature predicted from the Landau theory of continuous phase transitions is reproduced even in the case of discontinuous transitions.

Subsurface Uranium Fate and Transport: Integrated Experiments and Modeling of Coupled Biogeochemical Mechanisms of Nanocrystalline Uraninite Oxidation by Fe(III)-(hydr)oxides - Project Final Report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Peyton, Brent M.; Timothy, Ginn R.; Sani, Rajesh K.

2013-08-14

Subsurface bacteria including sulfate reducing bacteria (SRB) reduce soluble U(VI) to insoluble U(IV) with subsequent precipitation of UO 2. We have shown that SRB reduce U(VI) to nanometer-sized UO 2 particles (1-5 nm) which are both intra- and extracellular, with UO 2 inside the cell likely physically shielded from subsequent oxidation processes. We evaluated the UO 2 nanoparticles produced by Desulfovibrio desulfuricans G20 under growth and non-growth conditions in the presence of lactate or pyruvate and sulfate, thiosulfate, or fumarate, using ultrafiltration and HR-TEM. Results showed that a significant mass fraction of bioreduced U (35-60%) existed as a mobile phasemore » when the initial concentration of U(VI) was 160 µM. Further experiments with different initial U(VI) concentrations (25 - 900 M) in MTM with PIPES or bicarbonate buffers indicated that aggregation of uraninite depended on the initial concentrations of U(VI) and type of buffer. It is known that under some conditions SRB-mediated UO 2 nanocrystals can be reoxidized (and thus remobilized) by Fe(III)-(hydr)oxides, common constituents of soils and sediments. To elucidate the mechanism of UO 2 reoxidation by Fe(III) (hydr)oxides, we studied the impact of Fe and U chelating compounds (citrate, NTA, and EDTA) on reoxidation rates. Experiments were conducted in anaerobic batch systems in PIPES buffer. Results showed EDTA significantly accelerated UO 2 reoxidation with an initial rate of 9.5 M day-1 for ferrihydrite. In all cases, bicarbonate increased the rate and extent of UO 2 reoxidation with ferrihydrite. The highest rate of UO 2 reoxidation occurred when the chelator promoted UO 2 and Fe(III) (hydr)oxide dissolution as demonstrated with EDTA. When UO 2 dissolution did not occur, UO 2 reoxidation likely proceeded through an aqueous Fe(III) intermediate as observed for both NTA and citrate. To complement to these laboratory studies, we collected U-bearing samples from a surface seep at the Rifle field site and have measured elevated U concentrations in oxic iron-rich sediments. To translate experimental results into numerical analysis of U fate and transport, a reaction network was developed based on Sani et al. (2004) to simulate U(VI) bioreduction with concomitant UO 2 reoxidation in the presence of hematite or ferrihydrite. The reduction phase considers SRB reduction (using lactate) with the reductive dissolution of Fe(III) solids, which is set to be microbially mediated as well as abiotically driven by sulfide. Model results show the oxidation of HS– by Fe(III) directly competes with UO 2 reoxidation as Fe(III) oxidizes HS– preferentially over UO 2. The majority of Fe reduction is predicted to be abiotic, with ferrihydrite becoming fully consumed by reaction with sulfide. Predicted total dissolved carbonate concentrations from the degradation of lactate are elevated (log(pCO 2) ~ –1) and, in the hematite system, yield close to two orders-of-magnitude higher U(VI) concentrations than under initial carbonate concentrations of 3 mM. Modeling of U(VI) bioreduction with concomitant reoxidation of UO 2 in the presence of ferrihydrite was also extended to a two-dimensional field-scale groundwater flow and biogeochemically reactive transport model for the South Oyster site in eastern Virginia. This model was developed to simulate the field-scale immobilization and subsequent reoxidation of U by a biologically mediated reaction network.« less

Coupling of the Models of Human Physiology and Thermal Comfort

NASA Astrophysics Data System (ADS)

Pokorny, J.; Jicha, M.

2013-04-01

A coupled model of human physiology and thermal comfort was developed in Dymola/Modelica. A coupling combines a modified Tanabe model of human physiology and thermal comfort model developed by Zhang. The Coupled model allows predicting the thermal sensation and comfort of both local and overall from local boundary conditions representing ambient and personal factors. The aim of this study was to compare prediction of the Coupled model with the Fiala model prediction and experimental data. Validation data were taken from the literature, mainly from the validation manual of software Theseus-FE [1]. In the paper validation of the model for very light physical activities (1 met) indoor environment with temperatures from 12 °C up to 48 °C is presented. The Coupled model predicts mean skin temperature for cold, neutral and warm environment well. However prediction of core temperature in cold environment is inaccurate and very affected by ambient temperature. Evaluation of thermal comfort in warm environment is supplemented by skin wettedness prediction. The Coupled model is designed for non-uniform and transient environmental conditions; it is also suitable simulation of thermal comfort in vehicles cabins. The usage of the model is limited for very light physical activities up to 1.2 met only.

New FeFe-hydrogenase genes identified in a metagenomic fosmid library from a municipal wastewater treatment plant as revealed by high-throughput sequencing.

PubMed

Tomazetto, Geizecler; Wibberg, Daniel; Schlüter, Andreas; Oliveira, Valéria M

2015-01-01

A fosmid metagenomic library was constructed with total community DNA obtained from a municipal wastewater treatment plant (MWWTP), with the aim of identifying new FeFe-hydrogenase genes encoding the enzymes most important for hydrogen metabolism. The dataset generated by pyrosequencing of a fosmid library was mined to identify environmental gene tags (EGTs) assigned to FeFe-hydrogenase. The majority of EGTs representing FeFe-hydrogenase genes were affiliated with the class Clostridia, suggesting that this group is the main hydrogen producer in the MWWTP analyzed. Based on assembled sequences, three FeFe-hydrogenase genes were predicted based on detection of the L2 motif (MPCxxKxxE) in the encoded gene product, confirming true FeFe-hydrogenase sequences. These sequences were used to design specific primers to detect fosmids encoding FeFe-hydrogenase genes predicted from the dataset. Three identified fosmids were completely sequenced. The cloned genomic fragments within these fosmids are closely related to members of the Spirochaetaceae, Bacteroidales and Firmicutes, and their FeFe-hydrogenase sequences are characterized by the structure type M3, which is common to clostridial enzymes. FeFe-hydrogenase sequences found in this study represent hitherto undetected sequences, indicating the high genetic diversity regarding these enzymes in MWWTP. Results suggest that MWWTP have to be considered as reservoirs for new FeFe-hydrogenase genes. Copyright © 2014 Institut Pasteur. Published by Elsevier Masson SAS. All rights reserved.

Critical Issues on Materials for Gen-IV Reactors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Caro, M; Marian, J; Martinez, E

2009-02-27

Within the LDRD on 'Critical Issues on Materials for Gen-IV Reactors' basic thermodynamics of the Fe-Cr alloy and accurate atomistic modeling were used to help develop the capability to predict hardening, swelling and embrittlement using the paradigm of Multiscale Materials Modeling. Approaches at atomistic and mesoscale levels were linked to build-up the first steps in an integrated modeling platform that seeks to relate in a near-term effort dislocation dynamics to polycrystal plasticity. The requirements originated in the reactor systems under consideration today for future sources of nuclear energy. These requirements are beyond the present day performance of nuclear materials andmore » calls for the development of new, high temperature, radiation resistant materials. Fe-Cr alloys with 9-12% Cr content are the base matrix of advanced ferritic/martensitic (FM) steels envisaged as fuel cladding and structural components of Gen-IV reactors. Predictive tools are needed to calculate structural and mechanical properties of these steels. This project represents a contribution in that direction. The synergy between the continuous progress of parallel computing and the spectacular advances in the theoretical framework that describes materials have lead to a significant advance in our comprehension of materials properties and their mechanical behavior. We took this progress to our advantage and within this LDRD were able to provide a detailed physical understanding of iron-chromium alloys microstructural behavior. By combining ab-initio simulations, many-body interatomic potential development, and mesoscale dislocation dynamics we were able to describe their microstructure evolution. For the first time in the case of Fe-Cr alloys, atomistic and mesoscale were merged and the first steps taken towards incorporating ordering and precipitation effects into dislocation dynamics (DD) simulations. Molecular dynamics (MD) studies of the transport of self-interstitial, vacancy and point defect clusters in concentrated Fe-Cr alloys were performed for future diffusion data calculations. A recently developed parallel MC code with displacement allowed us to predict the evolution of the defect microstructures, local chemistry changes, grain boundary segregation and precipitation resulting from radiation enhanced diffusion. We showed that grain boundaries, dislocations and free surfaces are not preferential for alpha-prime precipitation, and explained experimental observations of short-range order (SRO) in Fe-rich FeCr alloys. Our atomistic studies of dislocation hardening allowed us to obtain dislocation mobility functions for BCC pure iron and Fe-Cr and determine for FCC metals the dislocation interaction with precipitates with a description to be used in Dislocation Dynamic (DD) codes. A Synchronous parallel Kinetic Monte Carlo code was developed and tested which promises to expand the range of applicability of kMC simulations. This LDRD furthered the limits of the available science on the thermodynamic and mechanic behavior of metallic alloys and extended the application of physically-based multiscale materials modeling to cases of severe temperature and neutron fluence conditions in advanced future nuclear reactors. The report is organized as follows: after a brief introduction, we present the research activities, and results obtained. We give recommendations on future LLNL activities that may contribute to the progress in this area, together with examples of possible research lines to be supported.« less

Ambient-Pressure XPS Study of a Ni–Fe Electrocatalyst for the Oxygen Evolution Reaction

DOE PAGES

Ali-Löytty, Harri; Louie, Mary W.; Singh, Meenesh R.; ...

2016-01-05

Chemical analysis of solid–liquid interfaces under electrochemical conditions has recently become feasible due to the development of new synchrotron radiation techniques. In this paper, we report the use of “tender” X-ray ambient-pressure X-ray photoelectron spectroscopy (APXPS) to characterize a thin film of Ni–Fe oxyhydroxide electrodeposited on Au as the working electrode at different applied potentials in 0.1 M KOH as the electrolyte. Our results show that the as-prepared 7 nm thick Ni–Fe (50% Fe) film contains Fe and Ni in both their metallic as well as oxidized states, and undergoes further oxidation when the sample is subjected to electrochemical oxidation–reductionmore » cycles. Metallic Fe is oxidized to Fe 3+ and metallic Ni to Ni 2+/3+. This work shows that it is possible to monitor the chemical nature of the Ni–Fe catalyst as a function of potential when the corresponding current densities are small. This allows for operando measurements just above the onset of OER; however, current densities as they are desired in photoelectrochemical devices (~1–10 mA cm –2) could not be achieved in this work, due to ohmic losses in the thin electrolyte film. We use a two-dimensional model to describe the spatial distribution of the electrochemical potential, current density, and pH as a function of the position above the electrolyte meniscus, to provide guidance toward enabling the acquisition of operando APXPS at high current density. Finally, the shifts in binding energy of water with applied potential predicted by the model are in good agreement with the experimental values.« less

Biogeochemistry of three small Eutrophic Lakes Differentially Influenced by Marine Waters from Bayou Chico Bay, Pensacola, Florida

EPA Science Inventory

Biogeochemical models predict microbial mediated pathways but generally do not account for microorganisms. This study was undertaken to better understand relationships among microbial communities and N, S, Fe and C cycling in three lakes. Jackson Lakes formed from abandoned sand...

Electromagnetic braking revisited with a magnetic point dipole model

NASA Astrophysics Data System (ADS)

Land, Sara; McGuire, Patrick; Bumb, Nikhil; Mann, Brian P.; Yellen, Benjamin B.

2016-04-01

A theoretical model is developed to predict the trajectory of magnetized spheres falling through a copper pipe. The derive magnetic point dipole model agrees well with the experimental trajectories for NdFeB spherical magnets of varying diameter, which are embedded inside 3D printed shells with fixed outer dimensions. This demonstration of electrodynamic phenomena and Lenz's law serves as a good laboratory exercise for physics, electromagnetics, and dynamics classes at the undergraduate level.

The EST Model for Predicting Progressive Damage and Failure of Open Hole Bending Specimens

NASA Technical Reports Server (NTRS)

Joseph, Ashith P. K.; Waas, Anthony M.; Pineda, Evan J.

2016-01-01

Progressive damage and failure in open hole composite laminate coupons subjected to flexural loading is modeled using Enhanced Schapery Theory (EST). Previous studies have demonstrated that EST can accurately predict the strength of open hole coupons under remote tensile and compressive loading states. This homogenized modeling approach uses single composite shell elements to represent the entire laminate in the thickness direction and significantly reduces computational cost. Therefore, when delaminations are not of concern or are active in the post-peak regime, the version of EST presented here is a good engineering tool for predicting deformation response. Standard coupon level tests provides all the input data needed for the model and they are interpreted in conjunction with finite element (FE) based simulations. Open hole bending test results of three different IM7/8552 carbon fiber composite layups agree well with EST predictions. The model is able to accurately capture the curvature change and deformation localization in the specimen at and during the post catastrophic load drop event.

An Applet to Estimate the IOP-Induced Stress and Strain within the Optic Nerve Head

PubMed Central

2011-01-01

Purpose. The ability to predict the biomechanical response of the optic nerve head (ONH) to intraocular pressure (IOP) elevation holds great promise, yet remains elusive. The objective of this work was to introduce an approach to model ONH biomechanics that combines the ease of use and speed of analytical models with the flexibility and power of numerical models. Methods. Models representing a variety of ONHs were produced, and finite element (FE) techniques used to predict the stresses (forces) and strains (relative deformations) induced on each of the models by IOP elevations (up to 10 mm Hg). Multivariate regression was used to parameterize each biomechanical response as an analytical function. These functions were encoded into a Flash-based applet. Applet utility was demonstrated by investigating hypotheses concerning ONH biomechanics posited in the literature. Results. All responses were parameterized well by polynomials (R2 values between 0.985 and 0.999), demonstrating the effectiveness of our fitting approach. Previously published univariate results were reproduced with the applet in seconds. A few minutes allowed for multivariate analysis, with which it was predicted that often, but not always, larger eyes experience higher levels of stress and strain than smaller ones, even at the same IOP. Conclusions. An applet has been presented with which it is simple to make rapid estimates of IOP-related ONH biomechanics. The applet represents a step toward bringing the power of FE modeling beyond the specialized laboratory and can thus help develop more refined biomechanics-based hypotheses. The applet is available for use at www.ocularbiomechanics.com. PMID:21527378

Neutron scattering cross section measurements for Fe 56

DOE PAGES

Ramirez, A. P. D.; Vanhoy, J. R.; Hicks, S. F.; ...

2017-06-09

Elastic and inelastic differential cross sections for neutron scattering from 56Fe have been measured for several incident energies from 1.30 to 7.96 MeV at the University of Kentucky Accelerator Laboratory. Scattered neutrons were detected using a C 6D 6 liquid scintillation detector using pulse-shape discrimination and time-of-flight techniques. The deduced cross sections have been compared with previously reported data, predictions from evaluation databases ENDF, JENDL, and JEFF, and theoretical calculations performed using different optical model potentials using the TALYS and EMPIRE nuclear reaction codes. The coupled-channel calculations based on the vibrational and soft-rotor models are found to describe the experimentalmore » (n,n 0) and (n,n 1) cross sections well.« less

Prediction of Layer Thickness in Molten Borax Bath with Genetic Evolutionary Programming

NASA Astrophysics Data System (ADS)

Taylan, Fatih

2011-04-01

In this study, the vanadium carbide coating in molten borax bath process is modeled by evolutionary genetic programming (GEP) with bath composition (borax percentage, ferro vanadium (Fe-V) percentage, boric acid percentage), bath temperature, immersion time, and layer thickness data. Five inputs and one output data exist in the model. The percentage of borax, Fe-V, and boric acid, temperature, and immersion time parameters are used as input data and the layer thickness value is used as output data. For selected bath components, immersion time, and temperature variables, the layer thicknesses are derived from the mathematical expression. The results of the mathematical expressions are compared to that of experimental data; it is determined that the derived mathematical expression has an accuracy of 89%.

Suppression of quantum phase interference in the molecular magnet Fe8 with dipolar-dipolar interaction

NASA Astrophysics Data System (ADS)

Chen, Zhi-De; Liang, J.-Q.; Shen, Shun-Qing

2002-09-01

Renormalized tunnel splitting with a finite distribution in the biaxial spin model for molecular magnets is obtained by taking into account the dipolar interaction of enviromental spins. Oscillation of the resonant tunnel splitting with a transverse magnetic field along the hard axis is smeared by the finite distribution, which subsequently affects the quantum steps of the hysteresis curve evaluated in terms of the modified Landau-Zener model of spin flipping induced by the sweeping field. We conclude that the dipolar-dipolar interaction drives decoherence of quantum tunneling in the molecular magnet Fe8, which explains why the quenching points of tunnel splitting between odd and even resonant tunneling predicted theoretically were not observed experimentally.

Neutron scattering cross section measurements for 56Fe

NASA Astrophysics Data System (ADS)

Ramirez, A. P. D.; Vanhoy, J. R.; Hicks, S. F.; McEllistrem, M. T.; Peters, E. E.; Mukhopadhyay, S.; Harrison, T. D.; Howard, T. J.; Jackson, D. T.; Lenzen, P. D.; Nguyen, T. D.; Pecha, R. L.; Rice, B. G.; Thompson, B. K.; Yates, S. W.

2017-06-01

Elastic and inelastic differential cross sections for neutron scattering from 56Fe have been measured for several incident energies from 1.30 to 7.96 MeV at the University of Kentucky Accelerator Laboratory. Scattered neutrons were detected using a C6D6 liquid scintillation detector using pulse-shape discrimination and time-of-flight techniques. The deduced cross sections have been compared with previously reported data, predictions from evaluation databases ENDF, JENDL, and JEFF, and theoretical calculations performed using different optical model potentials using the talys and empire nuclear reaction codes. The coupled-channel calculations based on the vibrational and soft-rotor models are found to describe the experimental (n ,n0 ) and (n ,n1 ) cross sections well.

Maternal iron status during pregnancy compared with neonatal iron status better predicts placental iron transporter expression in humans.

PubMed

Best, Cora M; Pressman, Eva K; Cao, Chang; Cooper, Elizabeth; Guillet, Ronnie; Yost, Olivia L; Galati, Jonathan; Kent, Tera R; O'Brien, Kimberly O

2016-10-01

The placenta richly expresses nonheme and heme Fe transport proteins. To address the impact of maternal and neonatal Fe status and hepcidin on the regulation of these proteins, mRNA expression and protein abundance of nonheme and heme Fe transport proteins were evaluated in placental tissue from 154 adolescents. Regression analyses found maternal Fe status was significantly associated with multiple placental nonheme and heme transporters, whereas neonatal Fe status was related to only 3 heme transporters. Across statistical analyses, maternal Fe status was consistently associated with the placental nonheme Fe importer transferrin receptor 1 (TfR1). Protein abundance of TfR1 was related to midgestation maternal serum ferritin (SF) (β = -0.32; P = 0.005) and serum TfR (β = 0.25; P = 0.024). Protein abundance of the heme importer, proton-coupled folate transporter, was related to neonatal SF (β = 0.30; P = 0.016) and serum TfR (β = -0.46; P < 0.0001). Neonatal SF was also related to mRNA expression of the heme exporter feline leukemia virus subgroup C receptor 1 (β = -0.30; P = 0.004). In summary, maternal Fe insufficiency during pregnancy predicts increased expression of the placental nonheme Fe transporter TfR1. Associations between placental heme Fe transporters and neonatal Fe status require further study.-Best, C. M., Pressman, E. K., Cao, C., Cooper, E., Guillet, R., Yost, O. L., Galati, J., Kent, T. R., O'Brien, K. O. Maternal iron status during pregnancy compared with neonatal iron status better predicts placental iron transporter expression in humans. © FASEB.

The abundances of hydrogen, helium, oxygen, and iron accelerated in large solar particle events

NASA Technical Reports Server (NTRS)

Mazur, J. E.; Mason, G. M.; Klecker, B.; Mcguire, R. E.

1993-01-01

Energy spectra measured in 10 large flares with the University of Maryland/Max-Planck-Institut sensors on ISEE I and Goddard Space Flight Center sensors on IMP 8 allowed us to determine the average H, He, O, and Fe abundances as functions of energy in the range of about 0.3-80 MeV/nucleon. Model fits to the spectra of individual events using the predictions of a steady state stochastic acceleration model with rigidity-dependent diffusion provided a means of interpolating small portions of the energy spectra not measured with the instrumentation. Particles with larger mass-to-charge ratios were relatively less abundant at higher energies in the flare-averaged composition. The Fe/O enhancement at low SEP energies was less than the Fe/O ratios observed in He-3-rich flares. Unlike the SEP composition averaged above 5 MeV/nucleon, the average SEP abundances above 0.3 MeV/nucleon were similar to the average solar wind.

Binder-jetting 3D printing and alloy development of new biodegradable Fe-Mn-Ca/Mg alloys.

PubMed

Hong, Daeho; Chou, Da-Tren; Velikokhatnyi, Oleg I; Roy, Abhijit; Lee, Boeun; Swink, Isaac; Issaev, Ilona; Kuhn, Howard A; Kumta, Prashant N

2016-11-01

3D printing of various biomaterials including titanium and stainless steel has been studied for treating patients with cranio-maxillofacial bone defect. The potential long term complications with use of inert biometals have opened the opportunities for use of biodegradable metals in the clinical arena. The authors previously reported that binder-jet 3D printing technique enhanced the degradation rates of biodegradable Fe-Mn alloy by creating engineered micropores rendering the system attractive as biodegradable implantable devices. In the present study, the authors employed CALPHAD modeling to systematically study and modify the Fe-Mn alloy composition to achieve enhanced degradation rates. Accordingly, Ca and Mg addition to Fe-35wt% Mn solid solution predicted increase in degradation rates. In order to validate the CALPHAD results, Fe - (35-y)wt% Mn - ywt% X (X=Ca, Mg, and y=0, 1, 2) were synthesized by using high energy mechanical alloying (HEMA). Sintered pellets of Fe-Mn-Ca and Fe-Mn-Mg were then subjected to potentiodynamic polarization (PDP) and live/dead cell viability tests. Sintered pellets of Fe-Mn, Fe-Mn-Ca, and Fe-Mn-Mg also exhibited MC3T3 murine pre-osteoblast cells viability in the live/dead assay results. Fe-Mn and Fe-Mn-1Ca were thus accordingly selected for 3D printing and the results further confirmed enhanced degradation of Ca addition to 3D printed constructs validating the theoretical and alloy development studies. Live/dead and MTT cell viability results also confirmed good cytocompatibility of the 3D-printed Fe-Mn and Fe-Mn-1Ca constructs. Bone grafting is widely used for the treatment of cranio-maxillofacial bone injuries. 3D printing of biodegradable Fe alloy is anticipated to be advantageous over current bone grafting techniques. 3D printing offers the fabrication of precise and tailored bone grafts to fit the patient specific bone defect needs. Biodegradable Fe alloy is a good candidate for 3D printing synthetic grafts to regenerate bone tissue without eliciting complications. CALPHAD theoretical models were used to develop new Fe-Mn-Ca/Mg alloys to enhance the degradation rates of traditional Fe-Mn alloys. In vitro experimental results also showed enhanced degradation rates and good cytocompatibility of sintered Fe-Mn-Ca/Mg compacts. 3D printing of Fe-Mn and Fe-Mn-1Ca alloys further demonstrated their feasibility as potentially viable bone grafts for the future. Copyright © 2016 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Fan; Parker, Jack C.; Watson, David B

This study investigates uranium and technetium sorption onto aluminum and iron hydroxides during titration of acidic groundwater. The contaminated groundwater exhibits oxic conditions with high concentrations of NO{sub 3}{sup -}, SO{sub 4}{sup 2-}, U, Tc, and various metal cations. More than 90% of U and Tc was removed from the aqueous phase as Al and Fe precipitated above pH 5.5, but was partially resolublized at higher pH values. An equilibrium hydrolysis and precipitation reaction model adequately described variations in aqueous concentrations of metal cations. An anion exchange reaction model was incorporated to simulate sulfate, U and Tc sorption onto variablymore » charged (pH-dependent) Al and Fe hydroxides. Modeling results indicate that competitive sorption/desorption on mixed mineral phases needs to be considered to adequately predict U and Tc mobility. The model could be useful for future studies of the speciation of U, Tc and co-existing ions during pre- and post-groundwater treatment practices.« less

3D CAFE modeling of grain structures: application to primary dendritic and secondary eutectic solidification

NASA Astrophysics Data System (ADS)

Carozzani, T.; Digonnet, H.; Gandin, Ch-A.

2012-01-01

A three-dimensional model is presented for the prediction of grain structures formed in casting. It is based on direct tracking of grain boundaries using a cellular automaton (CA) method. The model is fully coupled with a solution of the heat flow computed with a finite element (FE) method. Several unique capabilities are implemented including (i) the possibility to track the development of several types of grain structures, e.g. dendritic and eutectic grains, (ii) a coupling scheme that permits iterations between the FE method and the CA method, and (iii) tabulated enthalpy curves for the solid and liquid phases that offer the possibility to work with multicomponent alloys. The present CAFE model is also fully parallelized and runs on a cluster of computers. Demonstration is provided by direct comparison between simulated and recorded cooling curves for a directionally solidified aluminum-7 wt% silicon alloy.

Fe model predicting the increase in seismic resistance induced by the progressive FRP strengthening on already damaged masonry arches subjected to settlement

NASA Astrophysics Data System (ADS)

Stockdale, G.; Milani, G.

2017-11-01

In seismic regions, the retrofitting of masonry structures subjected to differential foundation settlements is of the upmost importance. This practice however poses significant challenges, most notably in the consideration of historical monuments where the integrity of the original structure must be weighted alongside public safety. Fiber reinforced polymers (FRPs), when appropriately applied, provide the potential to balance this duality of heritage preservation and modern safety. Using an advanced FE point of view, this work studies the seismic response of a progressive reinforcement strategy aimed at strengthening and controlling the failure mechanism for masonry arches that exist in a damaged state induced through a differential abutment settlement. A heterogeneous FE approach of a semi-circular block and mortar arch on continuously spreading supports is examined. In this model hinge formation is obtained by assigning a damage plasticity behavior to the mortar joints. Strategically placed FRPs, designed through the utilization of the Italian CNR recommendations for externally bonded FRP systems, are applied through the Abaqus birth and death approach and introduced to the spreading support model after settlement. Finally, the structural behavior of the reinforced and unreinforced models are examined for a seismic response.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zarzycki, Piotr; Rosso, Kevin M.

Understanding Fe(II)-catalyzed transformations of Fe(III)- (oxyhydr)oxides is critical for correctly interpreting stable isotopic distributions and for predicting the fate of metal ions in the environment. Recent Fe isotopic tracer experiments have shown that goethite undergoes rapid recrystallization without phase change when exposed to aqueous Fe(II). The proposed explanation is oxidation of sorbed Fe(II) and reductive Fe(II) release coupled 1:1 by electron conduction through crystallites. Given the availability of two tracer exchange data sets that explore pH and particle size effects (e.g., Handler et al. Environ. Sci. Technol. 2014, 48, 11302-11311; Joshi and Gorski Environ. Sci. Technol. 2016, 50, 7315-7324), wemore » developed a stochastic simulation that exactly mimics these experiments, while imposing the 1:1 constraint. We find that all data can be represented by this model, and unifying mechanistic information emerges. At pH 7.5 a rapid initial exchange is followed by slower exchange, consistent with mixed surface- and diffusion-limited kinetics arising from prominent particle aggregation. At pH 5.0 where aggregation and net Fe(II) sorption are minimal, that exchange is quantitatively proportional to available particle surface area and the density of sorbed Fe(II) is more readily evident. Our analysis reveals a fundamental atom exchange rate of ~10-5 Fe nm-2 s-1, commensurate with some of the reported reductive dissolution rates of goethite, suggesting Fe(II) release is the rate-limiting step in the conduction mechanism during recrystallization.« less

Material model of pelvic bone based on modal analysis: a study on the composite bone.

PubMed

Henyš, Petr; Čapek, Lukáš

2017-02-01

Digital models based on finite element (FE) analysis are widely used in orthopaedics to predict the stress or strain in the bone due to bone-implant interaction. The usability of the model depends strongly on the bone material description. The material model that is most commonly used is based on a constant Young's modulus or on the apparent density of bone obtained from computer tomography (CT) data. The Young's modulus of bone is described in many experimental works with large variations in the results. The concept of measuring and validating the material model of the pelvic bone based on modal analysis is introduced in this pilot study. The modal frequencies, damping, and shapes of the composite bone were measured precisely by an impact hammer at 239 points. An FE model was built using the data pertaining to the geometry and apparent density obtained from the CT of the composite bone. The isotropic homogeneous Young's modulus and Poisson's ratio of the cortical and trabecular bone were estimated from the optimisation procedure including Gaussian statistical properties. The performance of the updated model was investigated through the sensitivity analysis of the natural frequencies with respect to the material parameters. The maximal error between the numerical and experimental natural frequencies of the bone reached 1.74 % in the first modal shape. Finally, the optimised parameters were matched with the data sheets of the composite bone. The maximal difference between the calibrated material properties and that obtained from the data sheet was 34 %. The optimisation scheme of the FE model based on the modal analysis data provides extremely useful calibration of the FE models with the uncertainty bounds and without the influence of the boundary conditions.

Selective O 2 sorption at ambient temperatures via node distortions in Sc-MIL-100

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sava Gallis, Dorina F.; Chapman, Karena W.; Rodriguez, Mark A.

2016-04-14

In this study, oxygen selectivity in metal-organic frameworks (MOFs) at exceptionally high temperatures originally predicted by Density Functional Theory (DFT) and Grand Canonical Monte Carlo (GCMC) modeling is now confirmed by synthesis, sorption metal center access, in particular Sc and Fe. Based on DFT M-O 2 binding energies, we chose the large pored MIL-100 framework for metal center access, in particular Sc and Fe. Both resulted in preferential O 2 and N 2 gas uptake at temperatures ranging from 77 K to ambient temperatures (258 K, 298 K and 313 K).

The effect of carbon type on arsenic and trichloroethylene removal capabilities of iron (hydr)oxide nanoparticle-impregnated granulated activated carbons.

PubMed

Cooper, Anne Marie; Hristovski, Kiril D; Möller, Teresia; Westerhoff, Paul; Sylvester, Paul

2010-11-15

This study investigates the impact of the type of virgin granular activated carbon (GAC) media used to synthesize iron (hydr)oxide nanoparticle-impregnated granular activated carbon (Fe-GAC) on its properties and its ability to remove arsenate and organic trichloroethylene (TCE) from water. Two Fe-GAC media were synthesized via a permanganate/ferrous ion synthesis method using bituminous and lignite-based virgin GAC. Data obtained from an array of characterization techniques (pore size distribution, surface charge, etc.) in correlation with batch equilibrium tests, and continuous flow modeling suggested that GAC type and pore size distribution control the iron (nanoparticle) contents, Fe-GAC synthesis mechanisms, and contaminant removal performances. Pore surface diffusion model calculations predicted that lignite Fe-GAC could remove ∼6.3 L g(-1) dry media and ∼4 L g(-1) dry media of water contaminated with 30 μg L(-1) TCE and arsenic, respectively. In contrast, the bituminous Fe-GAC could remove only ∼0.2 L/g dry media for TCE and ∼2.8 L/g dry media for As of the same contaminated water. The results show that arsenic removal capability is increased while TCE removal is decreased as a result of Fe nanoparticle impregnation. This tradeoff is related to several factors, of which changes in surface properties and pore size distributions appeared to be the most dominant. Copyright © 2010 Elsevier B.V. All rights reserved.

New high pressure experiments on sulfide saturation of high-FeO∗ basalts with variable TiO2 contents - Implications for the sulfur inventory of the lunar interior

NASA Astrophysics Data System (ADS)

Ding, Shuo; Hough, Taylor; Dasgupta, Rajdeep

2018-02-01

In order to constrain sulfur concentration in intermediate to high-Ti mare basalts at sulfide saturation (SCSS), we experimentally equilibrated FeS melt and basaltic melt using a piston cylinder at 1.0-2.5 GPa and 1400-1600 °C, with two silicate compositions similar to high-Ti (Apollo 11: A11, ∼11.1 wt.% TiO2, 19.1 wt.% FeO∗, and 39.6 wt.% SiO2) and intermediate-Ti (Luna 16, ∼5 wt.% TiO2, 18.7 wt.% FeO∗, and 43.8 wt.% SiO2) mare basalts. Our experimental results show that SCSS increases with increasing temperature, and decreases with increasing pressure, which are similar to the results from previous experimental studies. SCSS in the A11 melt is systematically higher than that in the Luna 16 melt, which is likely due to higher FeO∗, and lower SiO2 and Al2O3 concentration in the former. Compared to the previously constructed SCSS models, including those designed for high-FeO∗ basalts, the SCSS values determined in this study are generally lower than the predicted values, with overprediction increasing with increasing melt TiO2 content. We attribute this to the lower SiO2 and Al2O3 concentration of the lunar magmas, which is beyond the calibration range of previous SCSS models, and also more abundant FeTiO3 complexes in our experimental melts that have higher TiO2 contents than previous models' calibration range. The formation of FeTiO3 complexes lowers the activity of FeO∗, a FeO∗silicatemelt , and therefore causes SCSS to decrease. To accommodate the unique lunar compositions, we have fitted a new SCSS model for basaltic melts of >5 wt.% FeO∗ and variable TiO2 contents. Using previous chalcophile element partitioning experiments that contained more complex Fe-Ni-S sulfide melts, we also derived an empirical correction that allows SCSS calculation for basalts where the equilibrium sulfides contain variable Ni contents of 10-50 wt.%. At the pressures and temperatures of multiple saturation points, SCSS of lunar magmas with compositions from picritic glasses, mare basalts, to young lunar meteorites vary from 2600 to 4800 ppm for basalt equilibration with a pure FeS melt and from 1400 to 2600 ppm for basalt equilibration with a Fe-rich sulfide melt containing 30 wt.% Ni. The measured S contents in these proposed near-primary lunar magmas are lower than the predicted SCSS at the conditions of their last equilibration with the lunar mantle, indicating no sulfide retention in the lunar mantle source during partial melting. Sulfide exhaustion during partial melting in the lunar mantle also supports the notion that the bulk silicate moon is depleted in highly siderophile elements. Based on the measured S contents and the estimated degree of melting, the estimated S contents for the mantle source of A15 green glass and A15 mare basalts is 10-23 ppm; for A17 orange glass is 25-62 ppm, for A12 mare basalts is 27-92 ppm, and for A11 basalt is 35-120 ppm. Consideration of SCSS decrease due to the presence of Ni in the sulfide melt does not change these mantle S abundance estimates for <30 wt.% Ni in the sulfide. The inferred S contents suggest that the lunar mantle is heterogeneous in terms of S. Although variable among different groups, the inferred S abundance of up to 120 ppm in the lunar mantle falls near the lower end of the S content of the depleted terrestrial mantle such as the MORB source.

Comparative study on ultrasonic assisted adsorption of dyes from single system onto Fe3O4 magnetite nanoparticles loaded on activated carbon: Experimental design methodology.

PubMed

Bagheri, Ahmad Reza; Ghaedi, Mehrorang; Asfaram, Arash; Bazrafshan, Ali Akbar; Jannesar, Ramin

2017-01-01

The present study the ultrasound assisted adsorption of dyes in single system onto Fe 3 O 4 magnetite nanoparticles loaded on activated carbon (Fe 3 O 4 -MNPs-AC) was described following characterization and identification of this adsorbent by conventional techniques likes field emission scanning electron microscopy, transmission electron microscopy, particle-size distribution, X-ray diffraction and Fourier transform infrared spectroscopy. A central composite design in conjunction with a response surface methodology according to f-test and t-test for recognition and judgment about significant term led to construction of quadratic model which represent relation among responses and effective terms. This model has unique ability to predict adsorption data behavior over a large space around central and optimum point. Accordingly Optimum conditions for well and quantitative removal of present dyes was obtained best operation and conditions: initial SY, MB and EB dyes concentration of 15, 15 and 25mgL -1 , 4.0, 6.0 and 5.0 of pH, 360, 360 and 240s sonication time and 0.04, 0.03 and 0.032g of Fe 3 O 4 -MNPs-AC. Replication of similar experiment (N=5) guide that average removal percentage of SY, MB and EB were found to be 96.63±2.86%, 98.12±1.67% and 99.65±1.21% respectively. Good agreement and closeness of Predicted and experimental result and high adsorption capacity of dyes in short time strongly confirm high suitability of present method for waste water treatment, while easy separation of present nanoparticle and its good regeneration all support good applicability of Fe 3 O 4 -MNPs-AC for waste water treatment. The kinetic study can be represented by combination of pseudo second-order and intraparticle diffusion. The obtained maximum adsorption capacities correspond to Langmuir as best model for representation of experimental data correspond to dyes adsorption onto Fe 3 O 4 -MNPs-AC were 76.37, 78.76 and 102.00mgg -1 for SY, MB and EB, respectively. In addition, the performance comparison of ultrasound-assisted, magnetic stirrer assisted and vortex assisted adsorption methods demonstrates that ultrasound is an effective and good choice for facilitation of adsorption process via. Compromise of simple and facile diffusion. Copyright © 2016 Elsevier B.V. All rights reserved.

The Relationship between Mono-abundance and Mono-age Stellar Populations in the Milky Way Disk

NASA Astrophysics Data System (ADS)

Minchev, I.; Steinmetz, M.; Chiappini, C.; Martig, M.; Anders, F.; Matijevic, G.; de Jong, R. S.

2017-01-01

Studying the Milky Way disk structure using stars in narrow bins of [Fe/H] and [α/Fe] has recently been proposed as a powerful method to understand the Galactic thick and thin disk formation. It has been assumed so far that these mono-abundance populations (MAPs) are also coeval, or mono-age, populations. Here we study this relationship for a Milky Way chemodynamical model and show that equivalence between MAPs and mono-age populations exists only for the high-[α/Fe] tail, where the chemical evolution curves of different Galactic radii are far apart. At lower [α/Fe]-values an MAP is composed of stars with a range in ages, even for small observational uncertainties and a small MAP bin size. Due to the disk inside-out formation, for these MAPs younger stars are typically located at larger radii, which results in negative radial age gradients that can be as large as 2 Gyr kpc-1. Positive radial age gradients can result for MAPs at the lowest [α/Fe] and highest [Fe/H] end. Such variations with age prevent the simple interpretation of observations for which accurate ages are not available. Studying the variation with radius of the stellar surface density and scale height in our model, we find good agreement to recent analyses of the APOGEE red-clump (RC) sample when 1-4 Gyr old stars dominate (as expected for the RC). Our results suggest that the APOGEE data are consistent with a Milky Way model for which mono-age populations flare for all ages. We propose observational tests for the validity of our predictions and argue that using accurate age measurements, such as from asteroseismology, is crucial for putting constraints on Galactic formation and evolution.

Surface-based prostate registration with biomechanical regularization

NASA Astrophysics Data System (ADS)

van de Ven, Wendy J. M.; Hu, Yipeng; Barentsz, Jelle O.; Karssemeijer, Nico; Barratt, Dean; Huisman, Henkjan J.

2013-03-01

Adding MR-derived information to standard transrectal ultrasound (TRUS) images for guiding prostate biopsy is of substantial clinical interest. A tumor visible on MR images can be projected on ultrasound by using MRUS registration. A common approach is to use surface-based registration. We hypothesize that biomechanical modeling will better control deformation inside the prostate than a regular surface-based registration method. We developed a novel method by extending a surface-based registration with finite element (FE) simulation to better predict internal deformation of the prostate. For each of six patients, a tetrahedral mesh was constructed from the manual prostate segmentation. Next, the internal prostate deformation was simulated using the derived radial surface displacement as boundary condition. The deformation field within the gland was calculated using the predicted FE node displacements and thin-plate spline interpolation. We tested our method on MR guided MR biopsy imaging data, as landmarks can easily be identified on MR images. For evaluation of the registration accuracy we used 45 anatomical landmarks located in all regions of the prostate. Our results show that the median target registration error of a surface-based registration with biomechanical regularization is 1.88 mm, which is significantly different from 2.61 mm without biomechanical regularization. We can conclude that biomechanical FE modeling has the potential to improve the accuracy of multimodal prostate registration when comparing it to regular surface-based registration.

Finite element analysis of pedestrian lower limb fractures by direct force: the result of being run over or impact?

PubMed

Li, Zhengdong; Zou, Donghua; Liu, Ningguo; Zhong, Liangwei; Shao, Yu; Wan, Lei; Huang, Ping; Chen, Yijiu

2013-06-10

The elucidation and prediction of the biomechanics of lower limb fractures could serve as a useful tool in forensic practices. Finite element (FE) analysis could potentially help in the understanding of the fracture mechanisms of lower limb fractures frequently caused by car-pedestrian accidents. Our aim was (1) to develop and validate a FE model of the human lower limb, (2) to assess the biomechanics of specific injuries concerning run-over and impact loading conditions, and (3) to reconstruct one real car-pedestrian collision case using the model created in this study. We developed a novel lower limb FE model and simulated three different loading scenarios. The geometry of the model was reconstructed using Mimics 13.0 based on computed tomography (CT) scans from an actual traffic accident. The material properties were based upon a synthesis of data found in published literature. The FE model validation and injury reconstruction were conducted using the LS-DYNA code. The FE model was validated by a comparison of the simulation results of three-point bending, overall lateral impact tests and published postmortem human surrogate (PMHS) results. Simulated loading scenarios of running-over the thigh with a wheel, the impact on the upper leg, and impact on the lower thigh were conducted with velocities of 10 m/s, 20 m/s, and 40 m/s, respectively. We compared the injuries resulting from one actual case with the simulated results in order to explore the possible fracture bio-mechanism. The peak fracture forces, maximum bending moments, and energy lost ratio exhibited no significant differences between the FE simulations and the literature data. Under simulated run-over conditions, the segmental fracture pattern was formed and the femur fracture patterns and mechanisms were consistent with the actual injury features of the case. Our study demonstrated that this simulation method could potentially be effective in identifying forensic cases and exploring of the injury mechanisms of lower limb fractures encountered due to inflicted lesions. This model can also help to distinguish between possible and impossible scenarios. Copyright © 2013 Elsevier Ireland Ltd. All rights reserved.

Spin-valve giant magneto-resistance film with magnetostrictive FeSiB amorphous layer and its application to strain sensors

NASA Astrophysics Data System (ADS)

Hashimoto, Y.; Yamamoto, N.; Kato, T.; Oshima, D.; Iwata, S.

2018-03-01

Giant magneto-resistance (GMR) spin-valve films with an FeSiB/CoFeB free layer were fabricated to detect applied strain in a GMR device. The magnetostriction constant of FeSiB was experimentally determined to have 32 ppm, which was one order of magnitude larger than that of CoFeB. In order to detect the strain sensitively and robustly against magnetic field fluctuation, the magnetic field modulation technique was applied to the GMR device. It was confirmed that the output voltage of the GMR device depends on the strain, and the gauge factor K = 46 was obtained by adjusting the applied DC field intensity and direction. We carried out the simulation based on a macro-spin model assuming uniaxial anisotropy, interlayer coupling between the free and pin layers, strain-induced anisotropy, and Zeeman energy, and succeeded in reproducing the experimental results. The simulation predicts that improving the magnetic properties of GMR films, especially reducing interlayer coupling, will be effective for increasing the output, i.e., the gauge factor, of the GMR strain sensors.

Evaluation of a new in-clinic test system to detect feline immunodeficiency virus and feline leukemia virus infection.

PubMed

Sand, Christina; Englert, Theresa; Egberink, Herman; Lutz, Hans; Hartmann, Katrin

2010-06-01

Many in-house tests for the diagnosis of feline immunodeficiency virus (FIV) and feline leukemia virus (FeLV) infection are licensed for use in veterinary practice. A new test with unknown performance has recently appeared on the market. The aims of this study were to define the efficacy of a new in-clinic test system, the Anigen Rapid FIV Ab/FeLV Ag Test, and to compare it with the current leading in-clinic test, the SNAP Kombi Plus FeLV Antigen/FIB Antibody Test. Three-hundred serum samples from randomly selected healthy and diseased cats presented to the Clinic of Small Animal Medicine at Ludwig Maximilian University were tested using both the Anigen Rapid Test and the SNAP Kombi Plus Test. Diagnostic sensitivity, specificity, and positive and negative predictive values were calculated for both tests using Western blot as the gold standard for verification of FIV infection and PCR as the gold standard for FeLV infection. The presence of antibodies against FIV was confirmed by Western blot in 9/300 samples (prevalence 3%). FeLV DNA was detected by PCR in 15/300 samples (prevalence 5%). For FIV infection the Anigen Rapid Test had a sensitivity of 88.9%, specificity of 99.7%, positive predictive value of 88.9%, and negative predictive value of 99.7%. For FeLV infection, the Anigen Rapid Test had a sensitivity of 40.0%, specificity of 100%, positive predictive value of 100%, and negative predictive value of 96.9%. Diagnostic accuracy was similar to that of the SNAP Kombi Plus Test. The new Anigen Rapid FIV Ab/FeLV Ag Test performed very well and can be recommended for use in veterinary practice.

Non-LTE line formation of Fe in late-type stars - III. 3D non-LTE analysis of metal-poor stars

NASA Astrophysics Data System (ADS)

Amarsi, A. M.; Lind, K.; Asplund, M.; Barklem, P. S.; Collet, R.

2016-12-01

As one of the most important elements in astronomy, iron abundance determinations need to be as accurate as possible. We investigate the accuracy of spectroscopic iron abundance analyses using archetypal metal-poor stars. We perform detailed 3D non-LTE radiative transfer calculations based on 3D hydrodynamic STAGGER model atmospheres, and employ a new model atom that includes new quantum-mechanical neutral hydrogen collisional rate coefficients. With the exception of the red giant HD122563, we find that the 3D non-LTE models achieve Fe I/Fe II excitation and ionization balance as well as not having any trends with equivalent width to within modelling uncertainties of 0.05 dex, all without having to invoke any microturbulent broadening; for HD122563 we predict that the current best parallax-based surface gravity is overestimated by 0.5 dex. Using a 3D non-LTE analysis, we infer iron abundances from the 3D model atmospheres that are roughly 0.1 dex higher than corresponding abundances from 1D MARCS model atmospheres; these differences go in the same direction as the non-LTE effects themselves. We make available grids of departure coefficients, equivalent widths and abundance corrections, calculated on 1D MARCS model atmospheres and horizontally and temporally averaged 3D STAGGER model atmospheres.

Effective heating of magnetic nanoparticle aggregates for in vivo nano-theranostic hyperthermia.

PubMed

Wang, Chencai; Hsu, Chao-Hsiung; Li, Zhao; Hwang, Lian-Pin; Lin, Ying-Chih; Chou, Pi-Tai; Lin, Yung-Ya

2017-01-01

Magnetic resonance (MR) nano-theranostic hyperthermia uses magnetic nanoparticles to target and accumulate at the lesions and generate heat to kill lesion cells directly through hyperthermia or indirectly through thermal activation and control releasing of drugs. Preclinical and translational applications of MR nano-theranostic hyperthermia are currently limited by a few major theoretical difficulties and experimental challenges in in vivo conditions. For example, conventional models for estimating the heat generated and the optimal magnetic nanoparticle sizes for hyperthermia do not accurately reproduce reported in vivo experimental results. In this work, a revised cluster-based model was proposed to predict the specific loss power (SLP) by explicitly considering magnetic nanoparticle aggregation in in vivo conditions. By comparing with the reported experimental results of magnetite Fe 3 O 4 and cobalt ferrite CoFe 2 O 4 magnetic nanoparticles, it is shown that the revised cluster-based model provides a more accurate prediction of the experimental values than the conventional models that assume magnetic nanoparticles act as single units. It also provides a clear physical picture: the aggregation of magnetic nanoparticles increases the cluster magnetic anisotropy while reducing both the cluster domain magnetization and the average magnetic moment, which, in turn, shift the predicted SLP toward a smaller magnetic nanoparticle diameter with lower peak values. As a result, the heating efficiency and the SLP values are decreased. The improvement in the prediction accuracy in in vivo conditions is particularly pronounced when the magnetic nanoparticle diameter is in the range of ~10-20 nm. This happens to be an important size range for MR cancer nano-theranostics, as it exhibits the highest efficacy against both primary and metastatic tumors in vivo. Our studies show that a relatively 20%-25% smaller magnetic nanoparticle diameter should be chosen to reach the maximal heating efficiency in comparison with the optimal size predicted by previous models.

Effective heating of magnetic nanoparticle aggregates for in vivo nano-theranostic hyperthermia

PubMed Central

Wang, Chencai; Hsu, Chao-Hsiung; Li, Zhao; Hwang, Lian-Pin; Lin, Ying-Chih; Chou, Pi-Tai; Lin, Yung-Ya

2017-01-01

Magnetic resonance (MR) nano-theranostic hyperthermia uses magnetic nanoparticles to target and accumulate at the lesions and generate heat to kill lesion cells directly through hyperthermia or indirectly through thermal activation and control releasing of drugs. Preclinical and translational applications of MR nano-theranostic hyperthermia are currently limited by a few major theoretical difficulties and experimental challenges in in vivo conditions. For example, conventional models for estimating the heat generated and the optimal magnetic nanoparticle sizes for hyperthermia do not accurately reproduce reported in vivo experimental results. In this work, a revised cluster-based model was proposed to predict the specific loss power (SLP) by explicitly considering magnetic nanoparticle aggregation in in vivo conditions. By comparing with the reported experimental results of magnetite Fe3O4 and cobalt ferrite CoFe2O4 magnetic nanoparticles, it is shown that the revised cluster-based model provides a more accurate prediction of the experimental values than the conventional models that assume magnetic nanoparticles act as single units. It also provides a clear physical picture: the aggregation of magnetic nanoparticles increases the cluster magnetic anisotropy while reducing both the cluster domain magnetization and the average magnetic moment, which, in turn, shift the predicted SLP toward a smaller magnetic nanoparticle diameter with lower peak values. As a result, the heating efficiency and the SLP values are decreased. The improvement in the prediction accuracy in in vivo conditions is particularly pronounced when the magnetic nanoparticle diameter is in the range of ~10–20 nm. This happens to be an important size range for MR cancer nano-theranostics, as it exhibits the highest efficacy against both primary and metastatic tumors in vivo. Our studies show that a relatively 20%–25% smaller magnetic nanoparticle diameter should be chosen to reach the maximal heating efficiency in comparison with the optimal size predicted by previous models. PMID:28894366

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tribble, G.W.

A combination of field and theoretical work is used to study controls on the saturation state of aragonite inside a coral-reef framework. A closed-system ion-speciation model is used to evaluate the effect of organic-matter oxidation on the saturation state of aragonite. The aragonite saturation state initially drops below 1 but becomes oversaturated during sulfate reduction. The C:N ratio of the organic matter affects the degree of oversaturation with N-poor organic material resulting in a system more corrosive to aragonite. Precipitation of sulfide as FeS strongly affects the aragonite saturation state, and systems with much FeS formation will have a strongermore » tendency to become oversaturated with respect to aragonite. Both precipitation and dissolution of aragonite are predicted at different stages of the organic reaction pathway if the model system is maintained at aragonite saturation. Field data from a coral-reef framework indicate that the system maintains itself at aragonite saturation, and model-predicted changes in dissolved calcium follow those observed in the interstitial waters of the reef. Aragonite probably acts as a solid-phase buffer in regulating the pH of interstitial waters. Because interstitial water in the reef has a short residence time, the observed equilibration suggests rapid kinetics.« less

Experimental and finite element analysis of tibial stress fractures using a rabbit model.

PubMed

Franklyn, Melanie; Field, Bruce

2013-01-01

To determine if rabbit models can be used to quantify the mechanical behaviour involved in tibial stress fracture (TSF) development. Fresh rabbit tibiae were loaded under compression using a specifically-designed test apparatus. Weights were incrementally added up to a load of 30 kg and the mechanical behaviour of the tibia was analysed using tests for buckling, bone strain and hysteresis. Structural mechanics equations were subsequently employed to verify that the results were within the range of values predicted by theory. A finite element (FE) model was developed using cross-sectional computer tomography (CT) images scanned from one of the rabbit bones, and a static load of 6 kg (1.5 times the rabbit's body weight) was applied to represent running. The model was validated using the experimental strain gauge data, then geometric and elemental convergence tests were performed in order to find the minimum number of cross-sectional scans and elements respectively required for convergence. The analysis was then performed using both the model and the experimental results to investigate the mechanical behaviour of the rabbit tibia under compressive load and to examine crack initiation. The experimental tests showed that under a compressive load of up to 12 kg, the rabbit tibia demonstrates linear behaviour with little hysteresis. Up to 30 kg, the bone does not fail by elastic buckling; however, there are low levels of tensile stress which predominately occur at and adjacent to the anterior border of the tibial midshaft: this suggests that fatigue failure occurs in these regions, since bone under cyclic loading initially fails in tension. The FE model predictions were consistent with both mechanics theory and the strain gauge results. The model was highly sensitive to small changes in the position of the applied load due to the high slenderness ratio of the rabbit's tibia. The modelling technique used in the current study could have applications in the development of human FE models of bone, where, unlike rabbit tibia, the model would be relatively insensitive to very small changes in load position. However, the rabbit model itself is less beneficial as a tool to understand the mechanical behaviour of TSFs in humans due to the small size of the rabbit bone and the limitations of human-scale CT scanning equipment. The current modelling technique could be used to develop human FE models. However, the rabbit model itself has significant limitations in understanding human TSF mechanics.

Modeling Analysis of Biomechanical Changes of Middle Ear and Cochlea in Otitis Media

NASA Astrophysics Data System (ADS)

Gan, Rong Z.; Zhang, Xiangming; Guan, Xiying

2011-11-01

A comprehensive finite element (FE) model of the human ear including the ear canal, middle ear, and spiral cochlea was developed using histological sections of human temporal bone. The cochlea was modeled with three chambers separated by the basilar membrane and Reissner's membrane and filled with perilymphatic fluid. The viscoelastic material behavior was applied to middle ear soft tissues based on dynamic measurements of tissues in our lab. The model was validated using the experimental data obtained in human temporal bones and then used to simulate various stages of otitis media (OM) including the changes of morphology, mechanical properties, pressure, and fluid level in the middle ear. Function alterations of the middle ear and cochlea in OM were derived from the model and compared with the measurements from temporal bones. This study indicates that OM can be simulated in the FE model to predict the hearing loss induced by biomechanical changes of the middle ear and cochlea.

Patient-specific finite element modeling for femoral bone augmentation

PubMed Central

Basafa, Ehsan; Armiger, Robert S.; Kutzer, Michael D.; Belkoff, Stephen M.; Mears, Simon C.; Armand, Mehran

2015-01-01

The aim of this study was to provide a fast and accurate finite element (FE) modeling scheme for predicting bone stiffness and strength suitable for use within the framework of a computer-assisted osteoporotic femoral bone augmentation surgery system. The key parts of the system, i.e. preoperative planning and intraoperative assessment of the augmentation, demand the finite element model to be solved and analyzed rapidly. Available CT scans and mechanical testing results from nine pairs of osteoporotic femur bones, with one specimen from each pair augmented by polymethylmethacrylate (PMMA) bone cement, were used to create FE models and compare the results with experiments. Correlation values of R2 = 0.72–0.95 were observed between the experiments and FEA results which, combined with the fast model convergence (~3 min for ~250,000 degrees of freedom), makes the presented modeling approach a promising candidate for the intended application of preoperative planning and intraoperative assessment of bone augmentation surgery. PMID:23375663

Assessment of MMP-2/-9 expression by fluorescence endoscopy for evaluation of anastomotic healing in a murine model of anastomotic leakage

PubMed Central

Twardy, Vanessa; Becker, Felix; Geyer, Christiane; Schwegmann, Katrin; Mohr, Annika; Faust, Andreas

2018-01-01

Background Disturbance of intestinal wound closure leads to insufficient anastomotic healing and is associated with considerable morbidity following colorectal resections. Matrix metalloproteinases (MMPs) play a crucial role in regulation of wound closure. Here fluorescence endoscopy was evaluated for assessment of MMP-2/-9 expression during failed intestinal anastomotic healing. Methods Distal colonic anastomoses were performed as a model for disturbed healing in 36 Balb/c mice. Healing was evaluated endoscopically, macroscopically, and histologically after 1, 3 and 5 days. For detection of MMP-2/-9 expression fluorescence endoscopy (FE) was used following i.v.-administration of a Cy5.5-labeled MMP-2/-9 specific tracer. FE was complemented by quantification of the fluorescence signal using the MS-FX PRO Optical Imaging System. An overall leakage score was calculated and correlated with the results of FE. Results With increasing incidence of anastomotic leakage from POD1 (17%) to POD5 (83%) the uptake of the MMP tracer gradually increased (signal-to-noise ratio (SNR), POD1: 17.91 ± 1.251 vs. POD3: 30.56 ± 3.03 vs. POD5: 44.8 ± 4.473, P<0.0001). Mice with defective anastomotic healing showed significantly higher uptake compared to non-defective (SNR: 37.37± 3.63 vs. 26.16± 3.635, P = 0.0369). White light endoscopy and FE allowed evaluation of anastomotic healing and visualization of mucosal MMPs in vivo. Using FE based detection of MMPs in the anastomosis, an overall positive predictive value of 71.4% and negative predictive value of 66.6% was calculated for detection of anastomotic leakage. Conclusion During disturbed anastomotic healing increased expression of MMP-2/-9 was observed in the anastomotic tissue. Fluorescence endoscopy for detection of MMP-2/-9 during the healing process might be a promising tool for early identification of anastomotic leakage. PMID:29566031

Assessment of MMP-2/-9 expression by fluorescence endoscopy for evaluation of anastomotic healing in a murine model of anastomotic leakage.

PubMed

Neumann, Philipp-Alexander; Twardy, Vanessa; Becker, Felix; Geyer, Christiane; Schwegmann, Katrin; Mohr, Annika; Faust, Andreas; Lenz, Philipp; Rijcken, Emile

2018-01-01

Disturbance of intestinal wound closure leads to insufficient anastomotic healing and is associated with considerable morbidity following colorectal resections. Matrix metalloproteinases (MMPs) play a crucial role in regulation of wound closure. Here fluorescence endoscopy was evaluated for assessment of MMP-2/-9 expression during failed intestinal anastomotic healing. Distal colonic anastomoses were performed as a model for disturbed healing in 36 Balb/c mice. Healing was evaluated endoscopically, macroscopically, and histologically after 1, 3 and 5 days. For detection of MMP-2/-9 expression fluorescence endoscopy (FE) was used following i.v.-administration of a Cy5.5-labeled MMP-2/-9 specific tracer. FE was complemented by quantification of the fluorescence signal using the MS-FX PRO Optical Imaging System. An overall leakage score was calculated and correlated with the results of FE. With increasing incidence of anastomotic leakage from POD1 (17%) to POD5 (83%) the uptake of the MMP tracer gradually increased (signal-to-noise ratio (SNR), POD1: 17.91 ± 1.251 vs. POD3: 30.56 ± 3.03 vs. POD5: 44.8 ± 4.473, P<0.0001). Mice with defective anastomotic healing showed significantly higher uptake compared to non-defective (SNR: 37.37± 3.63 vs. 26.16± 3.635, P = 0.0369). White light endoscopy and FE allowed evaluation of anastomotic healing and visualization of mucosal MMPs in vivo. Using FE based detection of MMPs in the anastomosis, an overall positive predictive value of 71.4% and negative predictive value of 66.6% was calculated for detection of anastomotic leakage. During disturbed anastomotic healing increased expression of MMP-2/-9 was observed in the anastomotic tissue. Fluorescence endoscopy for detection of MMP-2/-9 during the healing process might be a promising tool for early identification of anastomotic leakage.

Analysis of long-term bacterial vs. chemical Fe(III) oxide reduction kinetics

NASA Astrophysics Data System (ADS)

Roden, Eric E.

2004-08-01

Data from studies of dissimilatory bacterial (10 8 cells mL -1 of Shewanella putrefaciens strain CN32, pH 6.8) and ascorbate (10 mM, pH 3.0) reduction of two synthetic Fe(III) oxide coated sands and three natural Fe(III) oxide-bearing subsurface materials (all at ca. 10 mmol Fe(III) L -1) were analyzed in relation to a generalized rate law for mineral dissolution (J t/m 0 = k'(m/m 0) γ, where J t is the rate of dissolution and/or reduction at time t, m 0 is the initial mass of oxide, and m/m 0 is the unreduced or undissolved mineral fraction) in order to evaluate changes in the apparent reactivity of Fe(III) oxides during long-term biological vs. chemical reduction. The natural Fe(III) oxide assemblages demonstrated larger changes in reactivity (higher γ values in the generalized rate law) compared to the synthetic oxides during long-term abiotic reductive dissolution. No such relationship was evident in the bacterial reduction experiments, in which temporal changes in the apparent reactivity of the natural and synthetic oxides were far greater (5-10 fold higher γ values) than in the abiotic reduction experiments. Kinetic and thermodynamic considerations indicated that neither the abundance of electron donor (lactate) nor the accumulation of aqueous end-products of oxide reduction (Fe(II), acetate, dissolved inorganic carbon) are likely to have posed significant limitations on the long-term kinetics of oxide reduction. Rather, accumulation of biogenic Fe(II) on residual oxide surfaces appeared to play a dominant role in governing the long-term kinetics of bacterial crystalline Fe(III) oxide reduction. The experimental findings together with numerical simulations support a conceptual model of bacterial Fe(III) oxide reduction kinetics that differs fundamentally from established models of abiotic Fe(III) oxide reductive dissolution, and indicate that information on Fe(III) oxide reactivity gained through abiotic reductive dissolution techniques cannot be used to predict long-term patterns of reactivity toward enzymatic reduction at circumneutral pH.

First-principles prediction of Si-doped Fe carbide as one of the possible constituents of Earth's inner core

NASA Astrophysics Data System (ADS)

Das, Tilak; Chatterjee, Swastika; Ghosh, Sujoy; Saha-Dasgupta, Tanusri

2017-09-01

We perform a computational study based on first-principles calculations to investigate the relative stability and elastic properties of the doped and undoped Fe carbide compounds at 200-364 GPa. We find that upon doping a few weight percent of Si impurities at the carbon sites in Fe7C3 carbide phases, the values of Poisson's ratio and density increase while VP, and VS decrease compared to their undoped counterparts. This leads to marked improvement in the agreement of seismic parameters such as P wave and S wave velocity, Poisson's ratio, and density with the Preliminary Reference Earth Model (PREM) data. The agreement with PREM data is found to be better for the orthorhombic phase of iron carbide (o-Fe7C3) compared to hexagonal phase (h-Fe7C3). Our theoretical analysis indicates that Fe carbide containing Si impurities can be a possible constituent of the Earth's inner core. Since the density of undoped Fe7C3 is low compared to that of inner core, as discussed in a recent theoretical study, our proposal of Si-doped Fe7C3 can provide an alternative solution as an important component of the Earth's inner core.

Thermodynamic properties of hematite — ilmenite — geikielite solid solutions

NASA Astrophysics Data System (ADS)

Ghiorso, Mark S.

1990-11-01

A solution model is developed for rhombohedral oxide solid solutions having compositions within the ternary system ilmenite [(Fe{2+/ s }Ti{4+/1- s }) A (Fe{2+/1- s }Ti{4+/s}) B O3]-geikielite [(Mg{2+/ t }Ti{4+/1- t }) A (Mg{2+/1- t }Ti{4+/ t }) B O3]-hematite [(Fe3+) A (Fe3+) B O3]. The model incorporates an expression for the configurational entropy of solution, which accounts for varying degrees of structural long-range order (0≤s, t≤1) and utilizes simple regular solution theory to characterize the excess Gibbs free energy of mixing within the five-dimensional composition-ordering space. The 13 model parameters are calibrated from available data on: (1) the degree of long-range order and the composition-temperature dependence of theRbar 3c - Rbar 3 transition along the ilmenite-hematite binary join; (2) the compositions of coexisting olivine and rhombohedral oxide solid solutions close to the Mg-Fe2+ join; (3) the shape of the miscibility gap along the ilmenite-hematite join; (4) the compositions of coexisting spinel and rhombohedral oxide solid solutions along the Fe2+-Fe3+ join. In the course of calibration, estimates are obtained for the reference state enthalpy of formation of ulvöspinel and stoichiometric hematite (-1488.5 and -822.0 kJ/mol at 298 K and 1 bar, respectively). The model involves no excess entropies of mixing nor does it incorporate ternary interaction parameters. The formulation fits the available data and represents an internally consistent energetic model when used in conjuction with the standard state thermodynamic data set of Berman (1988) and the solution theory for orthopyroxenes, olivines and Fe-Mg titanomagnetite-aluminate-chromate spinels developed by Sack and Ghiorso (1989, 1990a, b). Calculated activity-composition relations for the end-members of the series, demonstrate the substantial degree of nonideality associated with interactions between the ordered and disordered structures and the dominant influence of the miscibility gap across much of the ternary system. The predicted shape of the miscibility gap, and the orientation of tie-lines relating the compositions of coexisting phases, display the effects of coupling between the excess enthalpy of solution and the degree of long-range order. One limb of the miscibility gap follows the composititiontemperature surface corresponding to the ternaryRbar 3 - Rbar 3c second-order transition.

Mechanisms of electron acceptor utilization: Implications for simulating anaerobic biodegradation

USGS Publications Warehouse

Schreiber, M.E.; Carey, G.R.; Feinstein, D.T.; Bahr, J.M.

2004-01-01

Simulation of biodegradation reactions within a reactive transport framework requires information on mechanisms of terminal electron acceptor processes (TEAPs). In initial modeling efforts, TEAPs were approximated as occurring sequentially, with the highest energy-yielding electron acceptors (e.g. oxygen) consumed before those that yield less energy (e.g., sulfate). Within this framework in a steady state plume, sequential electron acceptor utilization would theoretically produce methane at an organic-rich source and Fe(II) further downgradient, resulting in a limited zone of Fe(II) and methane overlap. However, contaminant plumes often display much more extensive zones of overlapping Fe(II) and methane. The extensive overlap could be caused by several abiotic and biotic processes including vertical mixing of byproducts in long-screened monitoring wells, adsorption of Fe(II) onto aquifer solids, or microscale heterogeneity in Fe(III) concentrations. Alternatively, the overlap could be due to simultaneous utilization of terminal electron acceptors. Because biodegradation rates are controlled by TEAPs, evaluating the mechanisms of electron acceptor utilization is critical for improving prediction of contaminant mass losses due to biodegradation. Using BioRedox-MT3DMS, a three-dimensional, multi-species reactive transport code, we simulated the current configurations of a BTEX plume and TEAP zones at a petroleum- contaminated field site in Wisconsin. Simulation results suggest that BTEX mass loss due to biodegradation is greatest under oxygen-reducing conditions, with smaller but similar contributions to mass loss from biodegradation under Fe(III)-reducing, sulfate-reducing, and methanogenic conditions. Results of sensitivity calculations document that BTEX losses due to biodegradation are most sensitive to the age of the plume, while the shape of the BTEX plume is most sensitive to effective porosity and rate constants for biodegradation under Fe(III)-reducing and methanogenic conditions. Using this transport model, we had limited success in simulating overlap of redox products using reasonable ranges of parameters within a strictly sequential electron acceptor utilization framework. Simulation results indicate that overlap of redox products cannot be accurately simulated using the constructed model, suggesting either that Fe(III) reduction and methanogenesis are occurring simultaneously in the source area, or that heterogeneities in Fe(III) concentration and/or mineral type cause the observed overlap. Additional field, experimental, and modeling studies will be needed to address these questions. ?? 2004 Elsevier B.V. All rights reserved.

Controversial electronic structures and energies of Fe{sub 2}, Fe{sub 2}{sup +}, and Fe{sub 2}{sup −} resolved by RASPT2 calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hoyer, Chad E.; Manni, Giovanni Li; Truhlar, Donald G., E-mail: truhlar@umn.edu, E-mail: gagliard@umn.edu

2014-11-28

The diatomic molecule Fe{sub 2} was investigated using restricted active space second-order perturbation theory (RASPT2). This molecule is very challenging to study computationally because predictions about the ground state and excited states depend sensitively on the choice of the quantum chemical method. For Fe{sub 2} we show that one needs to go beyond a full-valence active space in order to achieve even qualitative agreement with experiment for the dissociation energy, and we also obtain a smooth ground-state potential curve. In addition we report the first multireference study of Fe{sub 2}{sup +}, for which we predict an {sup 8}Σ{sub u}{sup −}more » ground state, which was not predicted by previous computational studies. By using an active space large enough to remove the most serious deficiencies of previous theoretical work and by explicitly investigating the interpretations of previous experimental results, this study elucidates previous difficulties and provides – for the first time – a qualitatively correct treatment of Fe{sub 2}, Fe{sub 2}{sup +}, and Fe{sub 2}{sup −}. Moreover, this study represents a record in terms of the number or active electrons and active orbitals in the active space, namely 16 electrons in 28 orbitals. Conventional CASPT2 calculations can be performed with at most 16 electrons in 16 orbitals. We were able to overcome this limit by using the RASPT2 formalism.« less

Resin Film Infusion (RFI) Process Modeling for Large Transport Aircraft Wing Structures

NASA Technical Reports Server (NTRS)

Loos, Alfred C.; Caba, Aaron C.; Furrow, Keith W.

2000-01-01

This investigation completed the verification of a three-dimensional resin transfer molding/resin film infusion (RTM/RFI) process simulation model. The model incorporates resin flow through an anisotropic carbon fiber preform, cure kinetics of the resin, and heat transfer within the preform/tool assembly. The computer model can predict the flow front location, resin pressure distribution, and thermal profiles in the modeled part. The formulation for the flow model is given using the finite element/control volume (FE/CV) technique based on Darcy's Law of creeping flow through a porous media. The FE/CV technique is a numerically efficient method for finding the flow front location and the fluid pressure. The heat transfer model is based on the three-dimensional, transient heat conduction equation, including heat generation. Boundary conditions include specified temperature and convection. The code was designed with a modular approach so the flow and/or the thermal module may be turned on or off as desired. Both models are solved sequentially in a quasi-steady state fashion. A mesh refinement study was completed on a one-element thick model to determine the recommended size of elements that would result in a converged model for a typical RFI analysis. Guidelines are established for checking the convergence of a model, and the recommended element sizes are listed. Several experiments were conducted and computer simulations of the experiments were run to verify the simulation model. Isothermal, non-reacting flow in a T-stiffened section was simulated to verify the flow module. Predicted infiltration times were within 12-20% of measured times. The predicted pressures were approximately 50% of the measured pressures. A study was performed to attempt to explain the difference in pressures. Non-isothermal experiments with a reactive resin were modeled to verify the thermal module and the resin model. Two panels were manufactured using the RFI process. One was a stepped panel and the other was a panel with two 'T' stiffeners. The difference between the predicted infiltration times and the experimental times was 4% to 23%.

Efficient Phosphorus Cycling in Food Production: Predicting the Phosphorus Fertilization Effect of Sludge from Chemical Wastewater Treatment.

PubMed

Falk Øgaard, Anne; Brod, Eva

2016-06-22

This study examined the P fertilization effects of 11 sewage sludges obtained from sewage treated with Al and/or Fe salts to remove P by a pot experiment with ryegrass (Lolium multiflorum) and a nutrient-deficient sand-peat mixture. Also it investigated whether fertilization effects could be predicted by chemical sludge characteristics and/or by P extraction. The mineral fertilizer equivalent (MFE) value varied significantly but was low for all sludges. MFE was best predicted by a negative correlation with ox-Al and ox-Fe in sludge, or by a positive correlation with P extracted with 2% citric acid. Ox-Al had a greater negative impact on MFE than ox-Fe, indicating that Fe salts are preferable as a coagulant when aiming to increase the plant availability of P in sludge. The results also indicate that sludge liming after chemical wastewater treatment with Al and/or Fe salts increases the P fertilization effect.

Improved model of the retardance in citric acid coated ferrofluids using stepwise regression

NASA Astrophysics Data System (ADS)

Lin, J. F.; Qiu, X. R.

2017-06-01

Citric acid (CA) coated Fe3O4 ferrofluids (FFs) have been conducted for biomedical application. The magneto-optical retardance of CA coated FFs was measured by a Stokes polarimeter. Optimization and multiple regression of retardance in FFs were executed by Taguchi method and Microsoft Excel previously, and the F value of regression model was large enough. However, the model executed by Excel was not systematic. Instead we adopted the stepwise regression to model the retardance of CA coated FFs. From the results of stepwise regression by MATLAB, the developed model had highly predictable ability owing to F of 2.55897e+7 and correlation coefficient of one. The average absolute error of predicted retardances to measured retardances was just 0.0044%. Using the genetic algorithm (GA) in MATLAB, the optimized parametric combination was determined as [4.709 0.12 39.998 70.006] corresponding to the pH of suspension, molar ratio of CA to Fe3O4, CA volume, and coating temperature. The maximum retardance was found as 31.712°, close to that obtained by evolutionary solver in Excel and a relative error of -0.013%. Above all, the stepwise regression method was successfully used to model the retardance of CA coated FFs, and the maximum global retardance was determined by the use of GA.

Low cost rubber seismic isolators for masonry housing in developing countries

NASA Astrophysics Data System (ADS)

Habieb, A. B.; Milani, G.; Tavio, Milani, F.

2017-11-01

Rubber isolators are used widely in constructions which require a vibration or seismic isolation. It consists of rubber layers and reinforcements that can be steel or fiber lamina. The fiber reinforced isolator results in a lower cost of production and application than that of steel. Using fiber reinforced isolator allows us to make an unbonded model of rubber bearing. This model leads to a smaller horizontal stiffness and larger displacement of isolators. Researchers consider the Unbonded Fiber Reinforced Elastomeric Isolator (U-FREI) as a low-cost form of rubber bearings. U-FREIs are suitable to isolate seismically a masonry building, which is a common type of housing in developing countries. In this work, we present a finite element model (FEM) to predict the behavior of the U-FREIs undergoing moderate deformations. We adopt a Yeoh hyperelasticity model which is available in the standard package of Abaqus FE software and estimate its coefficients through the available experimental data. Then, we apply that isolation system onto masonry housing with some simplified methods. We also observe the horizontal behaviors of U-FREIs under different vertical loads and consider a critical condition when the isolators start to be unstable. In parallel, we perform an analytical model to predict the shear behavior and the deformation limit of isolators. Finally, the results show that the analytical model is sufficiently accurate compared to the FE analyses.

Maternal iron status during pregnancy compared with neonatal iron status better predicts placental iron transporter expression in humans

PubMed Central

Best, Cora M.; Pressman, Eva K.; Cao, Chang; Cooper, Elizabeth; Guillet, Ronnie; Yost, Olivia L.; Galati, Jonathan; Kent, Tera R.; O’Brien, Kimberly O.

2016-01-01

The placenta richly expresses nonheme and heme Fe transport proteins. To address the impact of maternal and neonatal Fe status and hepcidin on the regulation of these proteins, mRNA expression and protein abundance of nonheme and heme Fe transport proteins were evaluated in placental tissue from 154 adolescents. Regression analyses found maternal Fe status was significantly associated with multiple placental nonheme and heme transporters, whereas neonatal Fe status was related to only 3 heme transporters. Across statistical analyses, maternal Fe status was consistently associated with the placental nonheme Fe importer transferrin receptor 1 (TfR1). Protein abundance of TfR1 was related to midgestation maternal serum ferritin (SF) (β = −0.32; P = 0.005) and serum TfR (β = 0.25; P = 0.024). Protein abundance of the heme importer, proton-coupled folate transporter, was related to neonatal SF (β = 0.30; P = 0.016) and serum TfR (β = −0.46; P < 0.0001). Neonatal SF was also related to mRNA expression of the heme exporter feline leukemia virus subgroup C receptor 1 (β = −0.30; P = 0.004). In summary, maternal Fe insufficiency during pregnancy predicts increased expression of the placental nonheme Fe transporter TfR1. Associations between placental heme Fe transporters and neonatal Fe status require further study.—Best, C. M., Pressman, E. K., Cao, C., Cooper, E., Guillet, R., Yost, O. L., Galati, J., Kent, T. R., O’Brien, K. O. Maternal iron status during pregnancy compared with neonatal iron status better predicts placental iron transporter expression in humans. PMID:27402672

Effects of a thermal perturbation on mineralogy and pore water composition in a clay-rock: An experimental and modeling study

NASA Astrophysics Data System (ADS)

Gailhanou, H.; Lerouge, C.; Debure, M.; Gaboreau, S.; Gaucher, E. C.; Grangeon, S.; Grenèche, J.-M.; Kars, M.; Madé, B.; Marty, N. C. M.; Warmont, F.; Tournassat, C.

2017-01-01

The physical and chemical properties of clay-rocks are, at least partly, controlled by the chemical composition of their pore water. In evaluating the concept of disposing of radioactive waste in clay-rock formations, determining pore water composition is an important step in predicting how a clay-rock will behave over time and as a function of external forces, such as chemical and thermal perturbations. This study aimed to assess experimental and modeling methodology to calculate pore water composition in a clay-rock as a function of temperature (up to 80 °C). Hydrothermal alteration experiments were carried out on clay-rock samples. We conducted comprehensive chemical and mineralogical characterization of the material before and after reaction, and monitored how the chemical parameters in the liquid and gas phases changed. We compared the experimental results with the a priori predictions made by various models that differed in their hypotheses on the reactivity of the minerals present in the system. Thermodynamic equilibrium could not be assessed unequivocally in these experiments and most of the predicted mineralogy changes were too subtle to be tracked quantitatively. However, from observing the neo-formation of minerals such as goethite we were able to assess the prominent role of Fe-bearing phases in the outcome of the experiments, especially for the measured pH and pCO2 values. After calibrating the amount of reacting Fe-bearing phases with our data, we proposed a thermodynamic model that was capable of predicting the chemical evolution of the systems under investigation as well as the evolution of other systems already published in the literature, with the same clay-rock material but with significant differences in experimental conditions.

FE analysis of creep and hygroexpansion response of a corrugated fiberboard to a moisture flow : a transient nonlinear analysis

Treesearch

Adeeb A. Rahman; Thomas J. Urbanik; Mustafa Mahamid

2006-01-01

This paper presents a model using finite element method to study the response of a typical commercial corrugated fiberboard due to an induced moisture function at one side of the fiberboard. The model predicts how the moisture diffusion will permeate through the fiberboard’s layers(medium and liners) providing information on moisture content at any given point...

Silicic acid competes for dimethylarsinic acid (DMA) immobilization by the iron hydroxide plaque mineral goethite.

PubMed

Kersten, Michael; Daus, Birgit

2015-03-01

A surface complexation modeling approach was used to extend the knowledge about processes that affect the availability of dimethylarsinic acid (DMA) in the soil rhizosphere in presence of a strong sorbent, e.g., Fe plaques on rice roots. Published spectroscopic and molecular modeling information suggest for the organoarsenical agent to form bidentate-binuclear inner-sphere surface complexes with Fe hydroxides similar to the inorganic As oxyanions. However, since also the ubiquitous silicic acid oxyanion form the same bidentate binuclear surface complexes, our hypothesis was that it may have an effect on the adsorption of DMA by Fe hydroxides in soil. Our experimental batch equilibrium data show that DMA is strongly adsorbed in the acidic pH range, with a steep adsorption edge in the circumneutral pH region between the DMA acidity constant (pKa=6.3) and the point of zero charge value of the goethite adsorbent (pHpzc=8.6). A 1-pK CD-MUSIC surface complexation model was chosen to fit the experimental adsorption vs. pH data. The same was done for silicic acid batch equilibrium data with our goethite adsorbent. Both model parameters for individual DMA and silicic acid adsorption were then merged into one CD-MUSIC model to predict the binary DMA+Si adsorption behavior. Silicic acid (500 μM) was thus predicted by the model to strongly compete for DMA with up to 60% mobilization of the latter at a pH6. This model result could be verified subsequently by experimental batch equilibrium data with zero adjustable parameters. The thus quantified antagonistic relation between DMA and silicic acid is discussed as one of factors to explain the increase of the DMA proportion in rice grains as observed upon silica fertilization of rice fields. Copyright © 2014 Elsevier B.V. All rights reserved.

Mercury

NASA Astrophysics Data System (ADS)

Taylor, G. J.; Scott, E. R. D.

2003-12-01

Mercury is an important part of the solar system puzzle, yet we know less about it than any other planet, except Pluto. Mercury is the smallest of the terrestrial planets (0.05 Earth masses) and the closest to the Sun. Its relatively high density (5.4 g cm -3) indicates that it has a large metallic core (˜3/4 of the planet's radius) compared to its silicate mantle and crust. The existence of a magnetic field implies that the metallic core is still partly molten. The surface is heavily cratered like the highlands of the Moon, but some areas are smooth and less cratered, possibly like the lunar maria (but not as dark). Its surface composition, as explained in the next section, appears to be low in FeO (only ˜3 wt.%), which implies that either its crust is anorthositic (Jeanloz et al., 1995) or its mantle is similarly low in FeO ( Robinson and Taylor, 2001).The proximity of Mercury to the Sun is particularly important. In one somewhat outmoded view of how the solar system formed, Mercury was assembled in the hottest region close to the Sun so that virtually all of the iron was in the metallic state, rather than oxidized to FeO (e.g., Lewis, 1972, 1974). If correct, Mercury ought to have relatively a low content of FeO. This hypothesis also predicts that Mercury should have high concentrations of refractory elements, such as calcium, aluminum, and thorium, and low concentrations of volatile elements, such as sodium and potassium, compared to the other terrestrial planets.Alternative hypotheses tell a much more nomadic and dramatic story of Mercury's birth. In one alternative view, wandering planetesimals that might have come from as far away as Mars or the inner asteroid belt accreted to form Mercury (Wetherill, 1994). This model predicts higher FeO and volatile elements than does the high-temperature model, and similar compositions among the terrestrial planets. The accretion process might have been accompanied by a monumental impact that stripped away much of the young planet's rocky mantle, accounting for the high density of the planet ( Benz et al., 1988). Most planetary scientists consider such a giant impact as the most likely hypothesis for the origin of the Moon. A giant impact model could explain the high density of Mercury if much of the silicate material failed to reaccrete, but it would not explain the low FeO concentration of the planet. Thus, knowing the composition of Mercury is crucial to testing models of planetary accretion.In this chapter we summarize what we know about the chemical composition of Mercury, with emphasis on assessing the amount of FeO in the bulk planet. FeO is a particularly useful quantity to evaluate the extent to which Mercury is enriched in refractory elements, because its concentration increases with decreasing temperature in a cooling gas of solar composition (e.g., Goettel, 1988). We then examine models for the composition of Mercury and outline tests that future orbital missions to Mercury will be able to make.

Simulation of κ-Carbide Precipitation Kinetics in Aged Low-Density Fe-Mn-Al-C Steels and Its Effects on Strengthening

NASA Astrophysics Data System (ADS)

Lee, Jaeeun; Park, Siwook; Kim, Hwangsun; Park, Seong-Jun; Lee, Keunho; Kim, Mi-Young; Madakashira, Phaniraj P.; Han, Heung Nam

2018-03-01

Fe-Al-Mn-C alloy systems are low-density austenite-based steels that show excellent mechanical properties. After aging such steels at adequate temperatures for adequate time, nano-scale precipitates such as κ-carbide form, which have profound effects on the mechanical properties. Therefore, it is important to predict the amount and size of the generated κ-carbide precipitates in order to control the mechanical properties of low-density steels. In this study, the microstructure and mechanical properties of aged low-density austenitic steel were characterized. Thermo-kinetic simulations of the aging process were used to predict the size and phase fraction of κ-carbide after different aging periods, and these results were validated by comparison with experimental data derived from dark-field transmission electron microscopy images. Based on these results, models for precipitation strengthening based on different mechanisms were assessed. The measured increase in the strength of aged specimens was compared with that calculated from the models to determine the exact precipitation strengthening mechanism.

Modeling As(III) oxidation and removal with iron electrocoagulation in groundwater.

PubMed

Li, Lei; van Genuchten, Case M; Addy, Susan E A; Yao, Juanjuan; Gao, Naiyun; Gadgil, Ashok J

2012-11-06

Understanding the chemical kinetics of arsenic during electrocoagulation (EC) treatment is essential for a deeper understanding of arsenic removal using EC under a variety of operating conditions and solution compositions. We describe a highly constrained, simple chemical dynamic model of As(III) oxidation and As(III,V), Si, and P sorption for the EC system using model parameters extracted from some of our experimental results and previous studies. Our model predictions agree well with both data extracted from previous studies and our observed experimental data over a broad range of operating conditions (charge dosage rate) and solution chemistry (pH, co-occurring ions) without free model parameters. Our model provides insights into why higher pH and lower charge dosage rate (Coulombs/L/min) facilitate As(III) removal by EC and sheds light on the debate in the recent published literature regarding the mechanism of As(III) oxidation during EC. Our model also provides practically useful estimates of the minimum amount of iron required to remove 500 μg/L As(III) to <50 μg/L. Parameters measured in this work include the ratio of rate constants for Fe(II) and As(III) reactions with Fe(IV) in synthetic groundwater (k(1)/k(2) = 1.07) and the apparent rate constant of Fe(II) oxidation with dissolved oxygen at pH 7 (k(app) = 10(0.22) M(-1)s(-1)).

Control of crystallite orientation and size in Fe and FeCo nanoneedles.

PubMed

Mendoza-Reséndez, Raquel; Luna, Carlos; Barriga-Castro, Enrique Diaz; Bonville, Pierre; Serna, Carlos J

2012-06-08

Uniform magnetic nanoneedles have been prepared by hydrogen reduction of elongated nanoarchitectures. These precursors are as-prepared or cobalt-coated aggregates of highly oriented haematite nanocrystals (∼5 nm). The final materials are flattened nanoneedles formed by chains of assembled Fe or FeCo single-domain nanocrystals. The microstructural properties of such nanoneedles were tailored using renewed and improved synthetic strategies. In this fashion, the needle elongation and composition, the crystallite size (from 15 up to 30 nm), the nanocrystal orientation (with the 〈110〉 or 〈001〉 directions roughly along the long axis of the nanoneedle) and their type of arrangement (single chains, frustrated double chains and double chains) were controlled by modifying the reduction time, the axial ratio of the precursor haematite and the presence of additional coatings of aluminum or yttrium compounds. The values of the coercivity H(C) found for these nanoneedles are compared with the values predicted by the chain of spheres model assuming a symmetric fanning mechanism for magnetization reversal.

Shock-induced fine-grained recrystallization of olivine - Evidence against subsolidus reduction of Fe/2+/

NASA Technical Reports Server (NTRS)

Ahrens, T. J.; Tsay, F.-D.; Live, D. H.

1976-01-01

Electron spin resonance (ESR) studies have been carried out on three single grains of terrestrial olivine (Fo90) shock loaded along the 010 line to peak pressures of 280, 330, and 440 kbar. The results indicate that neither metallic Fe similar to that observed in returned lunar soils nor paramagnetic Fe(3+) caused by oxidation of Fe(2+) has been produced in these shock experiments. Trace amounts of Mn (2+) have been detected in both shocked and unshocked olivine. The ESR signals of Mn(2+) show spectral features which are found to correlate with the degree of shock-induced recrystallization observed petrographically. The increasing mass fraction of recrystallized olivine correlates with increasing shock pressures. This phenomenon is modelled assuming it results from the progressive effect of the shock-induced transformation of the olivine to a yet unknown high-pressure phase and its subsequent reversion to the low-pressure olivine phase. The mass fraction of recrystallized material is predicted to be nearly linear with shock pressure.

Multi-Dimensional Shallow Landslide Stability Analysis Suitable for Application at the Watershed Scale

NASA Astrophysics Data System (ADS)

Milledge, D.; Bellugi, D.; McKean, J. A.; Dietrich, W.

2012-12-01

The infinite slope model is the basis for almost all watershed scale slope stability models. However, it assumes that a potential landslide is infinitely long and wide. As a result, it cannot represent resistance at the margins of a potential landslide (e.g. from lateral roots), and is unable to predict the size of a potential landslide. Existing three-dimensional models generally require computationally expensive numerical solutions and have previously been applied only at the hillslope scale. Here we derive an alternative analytical treatment that accounts for lateral resistance by representing the forces acting on each margin of an unstable block. We apply 'at rest' earth pressure on the lateral sides, and 'active' and 'passive' pressure using a log-spiral method on the upslope and downslope margins. We represent root reinforcement on each margin assuming that root cohesion is an exponential function of soil depth. We benchmark this treatment against other more complete approaches (Finite Element (FE) and closed form solutions) and find that our model: 1) converges on the infinite slope predictions as length / depth and width / depth ratios become large; 2) agrees with the predictions from state-of-the-art FE models to within +/- 30% error, for the specific cases in which these can be applied. We then test our model's ability to predict failure of an actual (mapped) landslide where the relevant parameters are relatively well constrained. We find that our model predicts failure at the observed location with a nearly identical shape and predicts that larger or smaller shapes conformal to the observed shape are indeed more stable. Finally, we perform a sensitivity analysis using our model to show that lateral reinforcement sets a minimum landslide size, while the additional strength at the downslope boundary means that the optimum shape for a given size is longer in a downslope direction. However, reinforcement effects cannot fully explain the size or shape distributions of observed landslides, highlighting the importance of spatial patterns of key parameters (e.g. pore water pressure) and motivating the model's watershed scale application. This watershed scale application requires an efficient method to find the least stable shapes among an almost infinite set. However, when applied in this context, it allows a more complete examination of the controls on landslide size, shape and location.

Method to determine the optimal constitutive model from spherical indentation tests

NASA Astrophysics Data System (ADS)

Zhang, Tairui; Wang, Shang; Wang, Weiqiang

2018-03-01

The limitation of current indentation theories was investigated and a method to determine the optimal constitutive model through spherical indentation tests was proposed. Two constitutive models, the Power-law and the Linear-law, were used in Finite Element (FE) calculations, and then a set of indentation governing equations was established for each model. The load-depth data from the normal indentation depth was used to fit the best parameters in each constitutive model while the data from the further loading part was compared with those from FE calculations, and the model that better predicted the further deformation was considered the optimal one. Moreover, a Yang's modulus calculation model which took the previous plastic deformation and the phenomenon of pile-up (or sink-in) into consideration was also proposed to revise the original Sneddon-Pharr-Oliver model. The indentation results on six materials, 304, 321, SA508, SA533, 15CrMoR, and Fv520B, were compared with tensile ones, which validated the reliability of the revised E calculation model and the optimal constitutive model determination method in this study.

Spin-Induced Polarizations and Nonreciprocal Directional Dichroism of the Room-Temperature Multiferroic BiFeO 3

DOE PAGES

Fishman, Randy Scott; Lee, Jun Hee; Bordacs, Sandor; ...

2015-09-14

A microscopic model for the room-temperature multiferroic BiFeO 3 that includes two Dzyaloshinskii-Moriya interactions and single-ion anisotropy along the ferroelectric polarization predicts both the zero-field spectroscopic modes as well as their splitting and evolution in a magnetic field. Due to simultaneously broken time-reversal and spatial-inversion symmetries, the absorption of light changes as the magnetic field or the direction of light propagation is reversed. We discuss three physical mechanisms that may contribute to this absorption asymmetry known as directional dichroism: the spin current, magnetostriction, and single-ion anisotropy. We conclude that the directional dichroism in BiFeO 3 is dominated by the spin-currentmore » polarization and is insensitive to the magnetostriction and easy-axis anisotropy. With three independent spin-current parameters, our model accurately describes the directional dichroism observed for magnetic field along [1, -1, 0]. Since some modes are almost transparent to light traveling in one direction but opaque for light traveling in the opposite direction, BiFeO 3 can be used as a room-temperature optical diode at certain frequencies in the GHz to THz range. This work demonstrates that an analysis of the directional dichroism spectra based on an effective spin model supplemented by first-principles calculations can produce a quantitative microscopic theory of the magnetoelectric couplings in multiferroic materials.« less

Hybrid excitations due to crystal field, spin-orbit coupling, and spin waves in LiFePO4

NASA Astrophysics Data System (ADS)

Yiu, Yuen; Le, Manh Duc; Toft-Peterson, Rasmus; Ehlers, Georg; McQueeney, Robert J.; Vaknin, David

2017-03-01

We report on the spin waves and crystal field excitations in single crystal LiFePO4 by inelastic neutron scattering over a wide range of temperatures, below and above the antiferromagnetic transition of this system. In particular, we find extra excitations below TN=50 K that are nearly dispersionless and are most intense around magnetic zone centers. We show that these excitations correspond to transitions between thermally occupied excited states of Fe2 + due to splitting of the S =2 levels that arise from the crystal field and spin-orbit interactions. These excitations are further amplified by the highly distorted nature of the oxygen octahedron surrounding the iron atoms. Above TN, magnetic fluctuations are observed up to at least 720 K, with an additional inelastic excitation around 4 meV, which we attribute to single-ion effects, as its intensity weakens slightly at 720 K compared to 100 K, which is consistent with the calculated cross sections using a single-ion model. Our theoretical analysis, using the MF-RPA model, provides both detailed spectra of the Fe d shell and estimates of the average ordered magnetic moment and TN. By applying the MF-RPA model to a number of existing spin-wave results from other Li M PO4 (M =Mn , Co, and Ni), we are able to obtain reasonable predictions for the moment sizes and transition temperatures.

Partial least squares methods for spectrally estimating lunar soil FeO abundance: A stratified approach to revealing nonlinear effect and qualitative interpretation

NASA Astrophysics Data System (ADS)

Li, Lin

2008-12-01

Partial least squares (PLS) regressions were applied to lunar highland and mare soil data characterized by the Lunar Soil Characterization Consortium (LSCC) for spectral estimation of the abundance of lunar soil chemical constituents FeO and Al2O3. The LSCC data set was split into a number of subsets including the total highland, Apollo 16, Apollo 14, and total mare soils, and then PLS was applied to each to investigate the effect of nonlinearity on the performance of the PLS method. The weight-loading vectors resulting from PLS were analyzed to identify mineral species responsible for spectral estimation of the soil chemicals. The results from PLS modeling indicate that the PLS performance depends on the correlation of constituents of interest to their major mineral carriers, and the Apollo 16 soils are responsible for the large errors of FeO and Al2O3 estimates when the soils were modeled along with other types of soils. These large errors are primarily attributed to the degraded correlation FeO to pyroxene for the relatively mature Apollo 16 soils as a result of space weathering and secondary to the interference of olivine. PLS consistently yields very accurate fits to the two soil chemicals when applied to mare soils. Although Al2O3 has no spectrally diagnostic characteristics, this chemical can be predicted for all subset data by PLS modeling at high accuracies because of its correlation to FeO. This correlation is reflected in the symmetry of the PLS weight-loading vectors for FeO and Al2O3, which prove to be very useful for qualitative interpretation of the PLS results. However, this qualitative interpretation of PLS modeling cannot be achieved using principal component regression loading vectors.

Simultaneous ASCA and EUVE Observations of Capella

NASA Astrophysics Data System (ADS)

Brickhouse, N. S.; Dupree, A. K.; Edgar, R. J.; Drake, S. A.; White, N. E.; Liedahl, D. A.; Singh, K. P.

1997-05-01

We present simultaneous observations taken in Mar 1996 of the bright stellar coronal source Capella (HD 34029) with the ASCA and EUVE satellites. Previous EUVE observations of Fe emission lines (Fe VIII --- XXIV, excluding XVII) revealed a narrow emission measure feature at 6 x 10(6) K, which has proven to be remarkably stable over several years (flux from Fe XVIII and XIX has not varied by more than 30%), while lines formed at higher temperatures have shown intensity variations up to factors of 4. Furthermore, extremely high signal-to-noise spectra obtained by summing all EUVE measurements show that the Fe/H abundance ratio is consistent with solar photospheric. (See Dupree et al. 1993, ApJ, 418, L41; Brickhouse, Raymond, & Smith 1995, ApJSupp, 97, 551; Brickhouse 1996, IAU Coll. 152, Astrophysics in the Extreme Ultraviolet, Bowyer & Malina, eds (Kluwer), 141.) Meanwhile, the ASCA data of Capella have proven notoriously difficult to analyze. The performance verification (PV) phase data suggested a somewhat subsolar Fe abundance, but models were in poor agreement with the data (chi (2red) ~ 6). (See Drake 1996, Conf. on Cosmic Abundances, U. Maryland). Since the emission lines observed by EUVE are formed at the same emitting temperatures as the X-ray spectrum (Capella is ``soft'' such that very little flux is observed above 2 keV), the emission measure distribution derived from EUVE lines should provide a direct prediction of the X-ray spectrum, with only the relative abundances of species other than Fe as free parameters. Like the PV data, the new ASCA spectrum is not well fit by any of the standard models. Applying the constraints imposed by EUVE does not make a major improvement in the fit --- multi-thermal, variable abundance models such as Raymond-Smith and MEKAL do not provide any acceptable fit (chi (2red) > 5). We discuss our efforts to understand the X-ray spectrum, including studies of the uncertainties in the atomic data and of the underlying assumptions of the source models.

Relations of exhaled nitric oxide and FEV1 to personal endotoxin exposure in schoolchildren with asthma.

PubMed

Delfino, Ralph J; Staimer, Norbert; Tjoa, Thomas; Gillen, Daniel L

2015-12-01

Asthma prevalence and acute exacerbations have been associated with endotoxin exposure. However, there are limited data on relations between acute asthma outcomes in children and personal exposure to endotoxin or whether this relation is modified by personal air pollution exposures. We made repeated measurements of the fractional concentration of exhaled NO (FeNO), forced expiratory volume in 1 s (FEV1) and personal endotoxin exposures in patients with persistent asthma aged 9-18 years, each of whom was followed for 10 consecutive days in Riverside and Whittier, California. Endotoxin was measured in PM2.5, and simultaneously we measured personal exposure to air pollutants: NO2 and PM2.5 mass, elemental carbon and organic carbon. Endotoxin exposure-response relations and interactions between endotoxin and air pollutants were analysed with mixed models controlling for personal temperature, humidity and the 10-day period. Neither percent-predicted FEV1 nor FeNO was associated with personal endotoxin overall; however, endotoxin was associated with FEV1 among patients with average percent-predicted FEV1<80%. When NO2 was above its median, FeNO increased by 2.2% (95% CI -0.8% to 5.2%) for an interquartile increase in personal endotoxin, whereas FeNO was lower by -1.8% (95% CI -4% to 0.5%) when NO2 was≤its median. However, this is out of 12 interaction tests between personal endotoxin and a binary air pollutant for each outcome (FEV1 and FeNO), and there were no interactions with any continuous-scaled pollutant. Personal endotoxin exposure was not associated with acute daily changes in FeNO or FEV1 in a cohort panel of schoolchildren with asthma, except for decreased FEV1 among patients with more severe asthma (percent-predicted FEV1<80%). There was limited evidence of effect modification of endotoxin by personal exposure to air pollution. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://www.bmj.com/company/products-services/rights-and-licensing/

On the estimation of stellar parameters with uncertainty prediction from Generative Artificial Neural Networks: application to Gaia RVS simulated spectra

NASA Astrophysics Data System (ADS)

Dafonte, C.; Fustes, D.; Manteiga, M.; Garabato, D.; Álvarez, M. A.; Ulla, A.; Allende Prieto, C.

2016-10-01

Aims: We present an innovative artificial neural network (ANN) architecture, called Generative ANN (GANN), that computes the forward model, that is it learns the function that relates the unknown outputs (stellar atmospheric parameters, in this case) to the given inputs (spectra). Such a model can be integrated in a Bayesian framework to estimate the posterior distribution of the outputs. Methods: The architecture of the GANN follows the same scheme as a normal ANN, but with the inputs and outputs inverted. We train the network with the set of atmospheric parameters (Teff, log g, [Fe/H] and [α/ Fe]), obtaining the stellar spectra for such inputs. The residuals between the spectra in the grid and the estimated spectra are minimized using a validation dataset to keep solutions as general as possible. Results: The performance of both conventional ANNs and GANNs to estimate the stellar parameters as a function of the star brightness is presented and compared for different Galactic populations. GANNs provide significantly improved parameterizations for early and intermediate spectral types with rich and intermediate metallicities. The behaviour of both algorithms is very similar for our sample of late-type stars, obtaining residuals in the derivation of [Fe/H] and [α/ Fe] below 0.1 dex for stars with Gaia magnitude Grvs < 12, which accounts for a number in the order of four million stars to be observed by the Radial Velocity Spectrograph of the Gaia satellite. Conclusions: Uncertainty estimation of computed astrophysical parameters is crucial for the validation of the parameterization itself and for the subsequent exploitation by the astronomical community. GANNs produce not only the parameters for a given spectrum, but a goodness-of-fit between the observed spectrum and the predicted one for a given set of parameters. Moreover, they allow us to obtain the full posterior distribution over the astrophysical parameters space once a noise model is assumed. This can be used for novelty detection and quality assessment.

Exploring the mechanism and kinetics of Fe-Cu-Ag trimetallic particles for p-nitrophenol reduction.

PubMed

Yuan, Yue; Yuan, Donghai; Zhang, Yunhong; Lai, Bo

2017-11-01

Preparation conditions of Fe-Cu-Ag trimetallic particles were optimized by single-factor and response surface methodology (RSM) batch experiments to obtain high-reactive Fe 0 -based materials for p-nitrophenol (PNP) removal. Under the optimal conditions (i.e., Fe 0 dosage of 34.86 g L -1 , theoretical Cu mass loading of 81.87 mg Cu/g Fe, theoretical Ag mass loading of 1.15 mg Ag/g Fe, and preparation temperature of 52.1 °C), the actual rate constant (k obs ) of PNP reduction in 5 min was 1.64 min -1 , which shows a good agreement between the model prediction (1.85 min -1 ) of RSM and the experimental data. Furthermore, the high reactivity of Fe 0 -based trimetals was mainly attributed to the plating order of transition metals (i.e., Ag and Cu). Furthermore, we propose a new theory that the pyramid trimetallic structure of Fe-Cu-Ag could improve the electron transport and create active sites with high electron density at the surface (Ag layer) that could enhance the generation of surface-bonded atomic hydrogen ([H] abs ) or the direct reduction of pollutant. Moreover, Fe-Cu-Ag trimetallic particles were characterized by SEM, EDS, and XPS, which also could confirm the proposed theory. In addition, the leached Cu 2+ (<10 μg L -1 ) and Ag + (below detection limits) in Fe-Cu-Ag system could be neglected completely, which suggests that Fe-Cu-Ag is reliable, safe, and environment friendly. Therefore, Fe-Cu-Ag trimetallic system would be promising for the removal of pollutants from industrial wastewater. Copyright © 2017 Elsevier Ltd. All rights reserved.

Abiotic transformation of high explosives by freshly precipitated iron minerals in aqueous Fe¹¹ solutions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Boparai, Hardiljeet K.; Comfort, Steve; Satapanajaru, Tunlawit

Zerovalent iron barriers have become a viable treatment for field-scale cleanup of various ground water contaminants. While contact with the iron surface is important for contaminant destruction, the interstitial pore water within and near the iron barrier will be laden with aqueous, adsorbed and precipitated FeII phases. These freshly precipitated iron minerals could play an important role in transforming high explosives (HE). Our objective was to determine the transformation of RDX (hexahydro-1,3,5-trinitro-1,3,5-triazine), HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine), and TNT (2,4,6-trinitrotoluene) by freshly precipitated iron FeII/FeIII minerals. This was accomplished by quantifying the effects of initial FeII concentration, pH, and the presence of aquifermore » solids (FeIII phases) on HE transformation rates. Results showed that at pH 8.2, freshly precipitated iron minerals transformed RDX, HMX, and TNT with reaction rates increasing with increasing FeII concentrations. RDX and HMX transformations in these solutions also increased with increasing pH (5.8-8.55). By contrast, TNT transformation was not influenced by pH (6.85-8.55) except at pH values <6.35. Transformations observed via LC/MS included a variety of nitroso products (RDX, HMX) and amino degradation products (TNT). XRD analysis identified green rust and magnetite as the dominant iron solid phases that precipitated from the aqueous FeII during HE treatment under anaerobic conditions. Geochemical modeling also predicted FeII activity would likely be controlled by green rust and magnetite. These results illustrate the important role freshly precipitated FeII/FeIII minerals in aqueous FeII solutions play in the transformation of high explosives.« less

Investigating the Magneto Electric Coupling of [90 wt%Na0.5Bi0.5TiO3 (NBT)-10 wt% BaFe12O19 (BaM)] novel multiferroiccomposite system by increasing of BaM grain size

NASA Astrophysics Data System (ADS)

Pattanayak, Ranjit; Raut, Subhajit; Kuila, Sourav; Chandrasekhar, Mallam; Panigrahi, Simanchala

2017-02-01

Polycrystalline three novel [90 wt%Na0.5Bi0.5TiO3 (NBT)-10 wt% BaFe12O19 (BaM)] magnetoelctricmultiferroic composite systems were fabricated by considering the variation (increasing) of BaM grain size. The desired formation of composites was confirmed by X-ray diffraction study. The FESEM and SEM study were verified the variation of grain size and 0-3 type connectivity of composite systems. To predict the room temperature multiferroicbehaviour of theses composite systems we were taken PE and MH loop. For investigating the extrinsic and intrinsic magnetoelctric effect magneto impedance spectroscopy was considered for theses composite systems. The variation of intrinsic magnetoelctric coupling was predicted by proposing a simple mechanical model.

45° sign switching of effective exchange bias due to competing anisotropies in fully epitaxial Co3FeN/MnN bilayers.

PubMed

Hajiri, T; Yoshida, T; Filianina, M; Jaiswal, S; Borie, B; Asano, H; Zabel, H; Kläui, M

2017-12-05

We report an unusual angular-dependent exchange bias effect in ferromagnet/antiferromagnet bilayers, where both ferromagnet and antiferromagnet are epitaxially grown. Numerical model calculations predict an approximately 45° period for the sign switching of the exchange-bias field, depending on the ratio between magnetocrystalline anisotropy and exchange-coupling constant. The switching of the sign is indicative of a competition between a fourfold magnetocrystalline anisotropy of the ferromagnet and a unidirectional anisotropy field of the exchange coupling. This predicted unusual angular-dependent exchange bias and its magnetization switching process are confirmed by measurements on fully epitaxial Co 3 FeN/MnN bilayers by longitudinal and transverse magneto-optic Kerr effect magnetometry. These results provide a deeper understanding of the exchange coupling phenomena in fully epitaxial bilayers with tailored materials and open up a complex switching energy landscape engineering by anisotropies.

45° sign switching of effective exchange bias due to competing anisotropies in fully epitaxial Co3FeN/MnN bilayers

NASA Astrophysics Data System (ADS)

Hajiri, T.; Yoshida, T.; Filianina, M.; Jaiswal, S.; Borie, B.; Asano, H.; Zabel, H.; Kläui, M.

2018-01-01

We report an unusual angular-dependent exchange bias effect in ferromagnet/antiferromagnet bilayers, where both ferromagnet and antiferromagnet are epitaxially grown. Numerical model calculations predict an approximately 45° period for the sign switching of the exchange-bias field, depending on the ratio between magnetocrystalline anisotropy and exchange-coupling constant. The switching of the sign is indicative of a competition between a fourfold magnetocrystalline anisotropy of the ferromagnet and a unidirectional anisotropy field of the exchange coupling. This predicted unusual angular-dependent exchange bias and its magnetization switching process are confirmed by measurements on fully epitaxial Co3FeN/MnN bilayers by longitudinal and transverse magneto-optic Kerr effect magnetometry. These results provide a deeper understanding of the exchange coupling phenomena in fully epitaxial bilayers with tailored materials and open up a complex switching energy landscape engineering by anisotropies.

Subsolidus and melting phase relations in the system CaCO3-MgCO3-FeCO3 at 35 kbar: from experiments to predictions based on a thermodynamic model

NASA Astrophysics Data System (ADS)

Franzolin, E.; Schmidt, M. W.; Poli, S.

2009-12-01

At convergent margins volatile components, most notably CO2 and H2O, stored in oceanic sediments and MORB are recycled into the mantle. Mafic protoliths become enriched in CO2 and H2O, stored in carbonates and hydrous phases, by hydrothermal alteration. As carbonates are more refractory than hydrous phases, CO2 is more likely to survive in the oceanic lithosphere beyond sub-arc depths [1,2]. Despite the main role of carbonates on cycling crustal and atmospheric CO2 into the mantle, experimental data within the system CaCO3-MgCO3-FeCO3 are scarce. To bridge this gap, piston-cylinder experiments have been performed at 35 kbar, 900-1100 °C to determine subsolidus relations, and up to 1300 °C to constrain melting relations. Pure synthetic calcite, natural magnesite and synthetic siderite have been mixed in different proportions in double Pt-C capsules, to avoid major siderite oxidation. Subsolidus experiments reveal the presence of two miscibility gaps at 900 °C: the solvus dolomite-calcite, which closes at XMgCO3 ~ 0.7, and the solvus dolomite-magnesite, which ranges to the Fe-side of the ternary. Increasing the temperature, the two miscibility gaps became narrower until complete solid solutions between CaCO3-Ca0.5Mg0.5CO3 at 1100 °C, and between CaCO3-FeCO3 at 1000 °C, are observed. The system is characterized by strong compositional asymmetry, thermodynamically described with a van Laar macroscopic formalism [3], and by R-3<=>R-3c phase transitions due to cation disordering, treated by redefining the compositional space with an independent set of end-members that describe both composition and states of ordering. The result is a solid solution model able to reproduce both the phase relations experimentally observed at 35 kbar and those experimentally determined and naturally observed at lower pressure [4-5]. Our model can be reliable extended to pressures of the breakdown of dolomite, e.g. 5-6 GPa, 600-1000 °C. Melting experiments carried out at 1250 °C along the join CaCO3-MgCO3, yield an eutectic at a slightly lower temperature at XCa ~ 0.7; the eutectic temperature decreases with the Fe content in the bulk. The 2-phase field calcite (XCa~0.75) + liquid, broadens with the increase of XFe in the system. Along the join CaMg(CO3)2-CaFe(CO3)2, melting takes place at XFe ~ 0.2, producing Ca enriched melt + Mg enriched dolomite. The new subsolidus and melting data and the ternary thermodynamic solid solution model, have been combined to predict the fate of FeO and CO2 rich systems (i.e. BIF associated with Fe-shale, high-Fe altered basalts and Fe-enriched carbonated metapelites), recycled back into the mantle during the history of the Earth. [1] Kerrick&Connolly, EPSL, 2001, 189, 19-29. [2] Poli et al., EPSL, 2009, 278, 350-360. [3] Holland&Powell, Contr. Min. Pet., 2003, 145, 492-501. [4] Goldsmith et al., Journ. of Geol., 1962, 70, 659-688. [5] Rosenberg, Am. Min., 1967, 52, 787-796.

Electrochemistry and dissolution kinetics of magnetite and ilmenite

USGS Publications Warehouse

White, A.F.; Peterson, M.L.; Hochella, M.F.

1994-01-01

Natural samples of magnetite and ilmenite were experimentally weathered in pH 1-7 anoxic solutions at temperatures of 2-65 ??C. Reaction of magnetite is described as [Fe2+Fe23+]O4(magnetite) + 2H+ ??? ??[Fe23+]O3(maghemite) + Fe2+ + H2O. Dynamic polarization experiments using magnetite electrodes confirmed that this reaction is controlled by two electrochemical half cells, 3[Fe2+Fe23+]O4(magnetite) ??? 4??[Fe23+]O3(maghemite) + Fe2+ + 2e- and [Fe2+Fe23+]O4(magnetite) + 8 H+ + 2e- ??? 3Fe2+ + 4H2O, which result in solid state Fe3+ reduction, formation of an oxidized layer and release of Fe(II) to solution. XPS data revealed that iron is present in the ferric state in the surfaces of reacted magnetite and ilmenite and that the Ti Fe ratio increased with reaction pH for ilmenite. Short-term (<36 h) release rates of Fe(II) were linear with time. Between pH 1 and 7, rates varied between 0.3 and 13 ?? 10-14 mol ?? cm-2 ?? s-1 for magnetite and 0.05 and 12.3 ?? 10-14 mol ?? cm-2 ?? s-1 for ilmenite. These rates are two orders of magnitude slower than electrochemical rates determined by Tafel and polarization resistance measurements. Discrepancies are due to both differences in geometric and BET surface area estimates and in the oxidation state of the mineral surface. In long-term closed-system experiments (<120 days), Fe(II) release slowed with time due to the passivation of the surfaces by increasing thicknesses of oxide surface layers. A shrinking core model, coupling surface reaction and diffusion transport, predicted that at neutral pH, the mean residence time for sand-size grains of magnetite and ilmenite will exceed 107 years. This agrees with long-term stability of these oxides in the geologic record. ?? 1994.

High performance liquid chromatography of substituted aromatics with the metal-organic framework MIL-100(Fe): Mechanism analysis and model-based prediction.

PubMed

Qin, Weiwei; Silvestre, Martin Eduardo; Li, Yongli; Franzreb, Matthias

2016-02-05

Metal-organic framework (MOF) MIL-100(Fe) with well-defined thickness was homogenously coated onto the outer surface of magnetic microparticles via a liquid-phase epitaxy method. The as-synthesized MIL-100(Fe) was used as stationary phase for high-performance liquid chromatography (HPLC) and separations of two groups of mixed aromatic hydrocarbons (toluene, styrene and p-xylene; acetanilide, 2-nirtoaniline and 1-naphthylamine) using methanol/water as mobile phase were performed to evaluate its performance. Increasing water content of the mobile phase composition can greatly improve the separations on the expense of a longer elution time. Stepwise elution significantly shortens the elution time of acetanilide, 2-nirtoaniline and 1-naphthylamine mixtures, while still achieving a baseline separation. Combining the experimental results and in-depth modeling using a recently developed chromatographic software (ChromX), adsorption equilibrium parameters, including the affinities and maximum capacities, for each analyte toward the MIL-100(Fe) are obtained. In addition, the pore diffusivity of aromatic hydrocarbons within MIL-100(Fe) was determined to be 5×10(-12)m(2)s(-1). While the affinities of MIL-100(Fe) toward the analyte molecules differs much, the maximum capacities of the analytes are in a narrow range with q*MOFmax,toluene=3.55molL(-1), q*MOFmax,styrene or p-xylene=3.53molL(-1), and q*MOFmax,anilines=3.12molL(-1) corresponding to approximately 842 toluene and 838 styrene or p-xylene, and 740 aniline molecules per MIL-100(Fe) unit cell, respectively. Copyright © 2016 Elsevier B.V. All rights reserved.

Analysis and Thermodynamic Prediction of Hydrogen Solution in Solid and Liquid Multicomponent Aluminum Alloys

NASA Astrophysics Data System (ADS)

Anyalebechi, P. N.

Reported experimentally determined values of hydrogen solubility in liquid and solid Al-H and Al-H-X (where X = Cu, Si, Zn, Mg, Li, Fe or Ti) systems have been critically reviewed and analyzed in terms of Wagner's interaction parameter. An attempt has been made to use Wagner's interaction parameter and statistic linear regression models derived from reported hydrogen solubility limits for binary aluminum alloys to predict the hydrogen solubility limits in liquid and solid (commercial) multicomponent aluminum alloys. Reasons for the observed poor agreement between the predicted and experimentally determined hydrogen solubility limits are discussed.

Development and Validation of the Total HUman Model for Safety (THUMS) Toward Further Understanding of Occupant Injury Mechanisms in Precrash and During Crash.

PubMed

Iwamoto, Masami; Nakahira, Yuko; Kimpara, Hideyuki

2015-01-01

Active safety devices such as automatic emergency brake (AEB) and precrash seat belt have the potential to accomplish further reduction in the number of the fatalities due to automotive accidents. However, their effectiveness should be investigated by more accurate estimations of their interaction with human bodies. Computational human body models are suitable for investigation, especially considering muscular tone effects on occupant motions and injury outcomes. However, the conventional modeling approaches such as multibody models and detailed finite element (FE) models have advantages and disadvantages in computational costs and injury predictions considering muscular tone effects. The objective of this study is to develop and validate a human body FE model with whole body muscles, which can be used for the detailed investigation of interaction between human bodies and vehicular structures including some safety devices precrash and during a crash with relatively low computational costs. In this study, we developed a human body FE model called THUMS (Total HUman Model for Safety) with a body size of 50th percentile adult male (AM50) and a sitting posture. The model has anatomical structures of bones, ligaments, muscles, brain, and internal organs. The total number of elements is 281,260, which would realize relatively low computational costs. Deformable material models were assigned to all body parts. The muscle-tendon complexes were modeled by truss elements with Hill-type muscle material and seat belt elements with tension-only material. The THUMS was validated against 35 series of cadaver or volunteer test data on frontal, lateral, and rear impacts. Model validations for 15 series of cadaver test data associated with frontal impacts are presented in this article. The THUMS with a vehicle sled model was applied to investigate effects of muscle activations on occupant kinematics and injury outcomes in specific frontal impact situations with AEB. In the validations using 5 series of cadaver test data, force-time curves predicted by the THUMS were quantitatively evaluated using correlation and analysis (CORA), which showed good or acceptable agreement with cadaver test data in most cases. The investigation of muscular effects showed that muscle activation levels and timing had significant effects on occupant kinematics and injury outcomes. Although further studies on accident injury reconstruction are needed, the THUMS has the potential for predictions of occupant kinematics and injury outcomes considering muscular tone effects with relatively low computational costs.

2D Analytical Model for the Directivity Prediction of Ultrasonic Contact Type Transducers in the Generation of Guided Waves.

PubMed

Tiwari, Kumar Anubhav; Raisutis, Renaldas; Mazeika, Liudas; Samaitis, Vykintas

2018-03-26

In this paper, a novel 2D analytical model based on the Huygens's principle of wave propagation is proposed in order to predict the directivity patterns of contact type ultrasonic transducers in the generation of guided waves (GWs). The developed model is able to estimate the directivity patterns at any distance, at any excitation frequency and for any configuration and shape of the transducers with prior information of phase dispersive characteristics of the guided wave modes and the behavior of transducer. This, in turn, facilitates to choose the appropriate transducer or arrays of transducers, suitable guided wave modes and excitation frequency for the nondestructive testing (NDT) and structural health monitoring (SHM) applications. The model is demonstrated for P1-type macro-fiber composite (MFC) transducer glued on a 2 mm thick aluminum (Al) alloy plate. The directivity patterns of MFC transducer in the generation of fundamental guided Lamb modes (the S0 and A0) and shear horizontal mode (the SH0) are successfully obtained at 80 kHz, 5-period excitation signal. The results are verified using 3D finite element (FE) modelling and experimental investigation. The results obtained using the proposed model shows the good agreement with those obtained using numerical simulations and experimental analysis. The calculation time using the analytical model was significantly shorter as compared to the time spent in experimental analysis and FE numerical modelling.

Exposure assessment models for elemental components of particulate matter in an urban environment: A comparison of regression and random forest approaches

NASA Astrophysics Data System (ADS)

Brokamp, Cole; Jandarov, Roman; Rao, M. B.; LeMasters, Grace; Ryan, Patrick

2017-02-01

Exposure assessment for elemental components of particulate matter (PM) using land use modeling is a complex problem due to the high spatial and temporal variations in pollutant concentrations at the local scale. Land use regression (LUR) models may fail to capture complex interactions and non-linear relationships between pollutant concentrations and land use variables. The increasing availability of big spatial data and machine learning methods present an opportunity for improvement in PM exposure assessment models. In this manuscript, our objective was to develop a novel land use random forest (LURF) model and compare its accuracy and precision to a LUR model for elemental components of PM in the urban city of Cincinnati, Ohio. PM smaller than 2.5 μm (PM2.5) and eleven elemental components were measured at 24 sampling stations from the Cincinnati Childhood Allergy and Air Pollution Study (CCAAPS). Over 50 different predictors associated with transportation, physical features, community socioeconomic characteristics, greenspace, land cover, and emission point sources were used to construct LUR and LURF models. Cross validation was used to quantify and compare model performance. LURF and LUR models were created for aluminum (Al), copper (Cu), iron (Fe), potassium (K), manganese (Mn), nickel (Ni), lead (Pb), sulfur (S), silicon (Si), vanadium (V), zinc (Zn), and total PM2.5 in the CCAAPS study area. LURF utilized a more diverse and greater number of predictors than LUR and LURF models for Al, K, Mn, Pb, Si, Zn, TRAP, and PM2.5 all showed a decrease in fractional predictive error of at least 5% compared to their LUR models. LURF models for Al, Cu, Fe, K, Mn, Pb, Si, Zn, TRAP, and PM2.5 all had a cross validated fractional predictive error less than 30%. Furthermore, LUR models showed a differential exposure assessment bias and had a higher prediction error variance. Random forest and other machine learning methods may provide more accurate exposure assessment.

Exposure assessment models for elemental components of particulate matter in an urban environment: A comparison of regression and random forest approaches.

PubMed

Brokamp, Cole; Jandarov, Roman; Rao, M B; LeMasters, Grace; Ryan, Patrick

2017-02-01

Exposure assessment for elemental components of particulate matter (PM) using land use modeling is a complex problem due to the high spatial and temporal variations in pollutant concentrations at the local scale. Land use regression (LUR) models may fail to capture complex interactions and non-linear relationships between pollutant concentrations and land use variables. The increasing availability of big spatial data and machine learning methods present an opportunity for improvement in PM exposure assessment models. In this manuscript, our objective was to develop a novel land use random forest (LURF) model and compare its accuracy and precision to a LUR model for elemental components of PM in the urban city of Cincinnati, Ohio. PM smaller than 2.5 μm (PM2.5) and eleven elemental components were measured at 24 sampling stations from the Cincinnati Childhood Allergy and Air Pollution Study (CCAAPS). Over 50 different predictors associated with transportation, physical features, community socioeconomic characteristics, greenspace, land cover, and emission point sources were used to construct LUR and LURF models. Cross validation was used to quantify and compare model performance. LURF and LUR models were created for aluminum (Al), copper (Cu), iron (Fe), potassium (K), manganese (Mn), nickel (Ni), lead (Pb), sulfur (S), silicon (Si), vanadium (V), zinc (Zn), and total PM2.5 in the CCAAPS study area. LURF utilized a more diverse and greater number of predictors than LUR and LURF models for Al, K, Mn, Pb, Si, Zn, TRAP, and PM2.5 all showed a decrease in fractional predictive error of at least 5% compared to their LUR models. LURF models for Al, Cu, Fe, K, Mn, Pb, Si, Zn, TRAP, and PM2.5 all had a cross validated fractional predictive error less than 30%. Furthermore, LUR models showed a differential exposure assessment bias and had a higher prediction error variance. Random forest and other machine learning methods may provide more accurate exposure assessment.

Exposure assessment models for elemental components of particulate matter in an urban environment: A comparison of regression and random forest approaches

PubMed Central

Brokamp, Cole; Jandarov, Roman; Rao, M.B.; LeMasters, Grace; Ryan, Patrick

2017-01-01

Exposure assessment for elemental components of particulate matter (PM) using land use modeling is a complex problem due to the high spatial and temporal variations in pollutant concentrations at the local scale. Land use regression (LUR) models may fail to capture complex interactions and non-linear relationships between pollutant concentrations and land use variables. The increasing availability of big spatial data and machine learning methods present an opportunity for improvement in PM exposure assessment models. In this manuscript, our objective was to develop a novel land use random forest (LURF) model and compare its accuracy and precision to a LUR model for elemental components of PM in the urban city of Cincinnati, Ohio. PM smaller than 2.5 μm (PM2.5) and eleven elemental components were measured at 24 sampling stations from the Cincinnati Childhood Allergy and Air Pollution Study (CCAAPS). Over 50 different predictors associated with transportation, physical features, community socioeconomic characteristics, greenspace, land cover, and emission point sources were used to construct LUR and LURF models. Cross validation was used to quantify and compare model performance. LURF and LUR models were created for aluminum (Al), copper (Cu), iron (Fe), potassium (K), manganese (Mn), nickel (Ni), lead (Pb), sulfur (S), silicon (Si), vanadium (V), zinc (Zn), and total PM2.5 in the CCAAPS study area. LURF utilized a more diverse and greater number of predictors than LUR and LURF models for Al, K, Mn, Pb, Si, Zn, TRAP, and PM2.5 all showed a decrease in fractional predictive error of at least 5% compared to their LUR models. LURF models for Al, Cu, Fe, K, Mn, Pb, Si, Zn, TRAP, and PM2.5 all had a cross validated fractional predictive error less than 30%. Furthermore, LUR models showed a differential exposure assessment bias and had a higher prediction error variance. Random forest and other machine learning methods may provide more accurate exposure assessment. PMID:28959135

Multi-scale finite element modeling of strain localization in geomaterials with strong discontinuity

NASA Astrophysics Data System (ADS)

Lai, Timothy Yu

2002-01-01

Geomaterials such as soils and rocks undergo strain localization during various loading conditions. Strain localization manifests itself in the form of a shear band, a narrow zone of intense straining. It is now generally recognized that these localized deformations lead to an accelerated softening response and influence the response of structures at or near failure. In order to accurately predict the behavior of geotechnical structures, the effects of strain localization must be included in any model developed. In this thesis, a multi-scale Finite Element (FE) model has been developed that captures the macro- and micro-field deformation patterns present during strain localization. The FE model uses a strong discontinuity approach where a jump in the displacement field is assumed. The onset of strain localization is detected using bifurcation theory that checks when the governing equations lose ellipticity. Two types of bifurcation, continuous and discontinuous are considered. Precise conditions for plane strain loading conditions are reported for each type of bifurcation. Post-localization behavior is governed by the traction relations on the band. Different plasticity models such as Mohr-Coulomb, Drucker-Prager and a Modified Mohr-Coulomb yield were implemented together with cohesion softening and cutoff for the post-localization behavior. The FE model is implemented into a FORTRAN code SPIN2D-LOC using enhanced constant strain triangular (CST) elements. The model is formulated using standard Galerkin finite element method, applicable to problems under undrained conditions and small deformation theory. A band-tracing algorithm is implemented to track the propagation of the shear band. To validate the model, several simulations are performed from simple compression test of soft rock to simulation of a full-scale geosynthetic reinforced soil wall model undergoing strain localization. Results from both standard and enhanced FE method are included for comparison. The resulting load-displacement curves show that the model can represent the softening behavior of geomaterials once strain localization is detected. The orientation of the shear band is found to depend on both the friction and dilation angle of the geomaterial. For most practical problems, slight mesh dependency can be expected but is associated with the standard FE interpolation rather than the strong discontinuity enhancements.

Band structure of the quaternary Heusler alloys ScMnFeSn and ScFeCoAl

NASA Astrophysics Data System (ADS)

Shanthi, N.; Teja, Y. N.; Shaji, Shephine M.; Hosamani, Shashikala; Divya, H. S.

2018-04-01

In our quest for materials with specific applications, a theoretical study plays an important role in predicting the properties of compounds. Heusler alloys or compounds are the most studied in this context. More recently, a lot of quaternary Heusler compounds are investigated for potential applications in fields like Spintronics. We report here our preliminary study of the alloys ScMnFeSn and ScFeCoAl, using the ab-initio linear muffin-tin orbital method within the atomic sphere approximation (LMTO-ASA). The alloy ScMnFeSn shows perfect half-metallicity, namely, one of the spins shows a metallic behaviour and the other spin shows semi-conducting behaviour. Such materials find application in devices such as the spin-transfer torque random access memory (STT-MRAM). In addition, the alloy ScMnFeSn is found to have an integral magnetic moment of 4 µB, as predicted by the Slater-Pauling rule. The alloy ScFeCoAl does not show half-metallicity.

Photoelectron spectroscopic study of the anionic transition metalorganic complexes [Fe(1,2)(COT)](-) and [Co(COT)](-).

PubMed

Li, Xiang; Eustis, Soren N; Bowen, Kit H; Kandalam, Anil

2008-09-28

The gas-phase, iron and cobalt cyclooctatetraene cluster anions, [Fe(1,2)(COT)](-) and [Co(COT)](-), were generated using a laser vaporization source and studied using mass spectrometry and anion photoelectron spectroscopy. Density functional theory was employed to compute the structures and spin multiplicities of these cluster anions as well as those of their corresponding neutrals. Both experimental and theoretically predicted electron affinities and photodetachment transition energies are in good agreement, authenticating the structures and spin multiplicities predicted by theory. The implied spin magnetic moments of these systems suggest that [Fe(COT)], [Fe(2)(COT)], and [Co(COT)] retain the magnetic moments of the Fe atom, the Fe(2) dimer, and the Co atom, respectively. Thus, the interaction of these transition metal, atomic and dimeric moieties with a COT molecule does not quench their magnetic moments, leading to the possibility that these combinations may be useful in forming novel magnetic materials.

3D Finite Element Modelling of Cutting Forces in Drilling Fibre Metal Laminates and Experimental Hole Quality Analysis

NASA Astrophysics Data System (ADS)

Giasin, Khaled; Ayvar-Soberanis, Sabino; French, Toby; Phadnis, Vaibhav

2017-02-01

Machining Glass fibre aluminium reinforced epoxy (GLARE) is cumbersome due to distinctively different mechanical and thermal properties of its constituents, which makes it challenging to achieve damage-free holes with the acceptable surface quality. The proposed work focuses on the study of the machinability of thin ( 2.5 mm) GLARE laminate. Drilling trials were conducted to analyse the effect of feed rate and spindle speed on the cutting forces and hole quality. The resulting hole quality metrics (surface roughness, hole size, circularity error, burr formation and delamination) were assessed using surface profilometry and optical scanning techniques. A three dimensional (3D) finite-element (FE) model of drilling GLARE laminate was also developed using ABAQUS/Explicit to help understand the mechanism of drilling GLARE. The homogenised ply-level response of GLARE laminate was considered in the FE model to predict cutting forces in the drilling process.

Temperature and composition dependencies of trace element partitioning - Olivine/melt and low-Ca pyroxene/melt

NASA Technical Reports Server (NTRS)

Colson, R. O.; Mckay, G. A.; Taylor, L. A.

1988-01-01

This paper presents a systematic thermodynamic analysis of the effects of temperature and composition on olivine/melt and low-Ca pyroxene/melt partitioning. Experiments were conducted in several synthetic basalts with a wide range of Fe/Mg, determining partition coefficients for Eu, Ca, Mn, Fe, Ni, Sm, Cd, Y, Yb, Sc, Al, Zr, and Ti and modeling accurately the changes in free energy for trace element exchange between crystal and melt as functions of the trace element size and charge. On the basis of this model, partition coefficients for olivine/melt and low-Ca pyroxene/melt can be predicted for a wide range of elements over a variety of basaltic bulk compositions and temperatures. Moreover, variations in partition coeffeicients during crystallization or melting can be modeled on the basis of changes in temperature and major element chemistry.

Molecular orbital (SCF-Xα-SW) theory of metal-metal charge transfer processes in minerals

USGS Publications Warehouse

Sherman, David M.

1987-01-01

Electronic transitions between the Fe-Fe bonding and Fe-Fe antibonding orbitals results in the optically-induced intervalence charge transfer bands observed in the electronic spectra of mixed valence minerals. Such transitions are predicted to be polarized along the metal-metal bond direction, in agreement with experimental observations.

A new hyper-elastic model for predicting multi-axial behaviour of rubber-like materials: formulation and computational aspects

NASA Astrophysics Data System (ADS)

Yaya, Kamel; Bechir, Hocine

2018-05-01

We propose a new hyper-elastic model that is based on the standard invariants of Green-Cauchy. Experimental data reported by Treloar (Trans. Faraday Soc. 40:59, 1944) are used to identify the model parameters. To this end, the data of uni-axial tension and equi-bi-axial tension are used simultaneously. The new model has four material parameters, their identification leads to linear optimisation problem and it is able to predict multi-axial behaviour of rubber-like materials. We show that the response quality of the new model is equivalent to that of the well-known Ogden six parameters model. Thereafter, the new model is implemented in FE code. Then, we investigate the inflation of a rubber balloon with the new model and Ogden models. We compare both the analytic and numerical solutions derived from these models.

Sulfur Concentration of High-FeO* Basalts at Sulfide Saturation at High Pressures and Temperatures - Implications for Deep Sulfur Cycle on Mars (Invited)

NASA Astrophysics Data System (ADS)

Dasgupta, R.; Ding, S.

2013-12-01

One of the chief influences of magma in the mantles terrestrial planets is its role in outgassing and ingassing of key volatiles and thus affecting planetary dynamics and climate over long timescales. For Mars, magmatic release of greenhouse gases has been argued to be a major factor in creating warm ancient climate. However, the responsible magmatic gas has not been unequivocally identified. SO2 or H2S could have been the main greenhouse gases, yet the magmatic outflux of S from the martian mantle is poorly constrained. Righter et al. [1] showed that the use of sulfur content at sulfide saturation (SCSS) models based on low-FeO*, high-alumina terrestrial basalts to martian basalts leads to significant error. However, experiments on high-FeO* basalts remain limited to ≤0.8 GPa [1], although the onset of melting in the martian mantle may take place at 250-400 km depth (3-5 GPa) [2]. To constrain SCSS of martian magmas at mantle conditions, we simulated basalt-sulfide melt equilibria using two synthesized meteorite compositions, i.e., Yamato980459 (FeO* ˜17 wt.%; Al2O3 ˜6 wt.%) and NWA2990 (FeO* ˜16 wt.%; Al2O3 ˜9 wt.%) in both anhydrous and hydrous conditions at 1-3 GPa and 1500-1700 °C. Experiments were conducted in graphite capsules, using an end-loaded piston cylinder device. Sulfur contents of sulfide melt-saturated experimental quenched basalts were determined using electron microprobe. Our experimental results show that SCSS decreases with increasing pressure and increases with increasing temperature and melt hydration. Based on our experimental SCSS and those from previous low-pressure experiments on high-FeO* martian basalts [2], we developed a new parameterization to predict martian basalt SCSS as a function of depth, temperature, and melt composition. Our model suggests that at the conditions of last equilibration with the sulfide-saturated mantle [2], martian basalts may contain as high as 3500-4700 ppm S and thus S-rich gases might have caused the greenhouse conditions during the late Noachian. However, modeling the fate of sulfur along the liquid line of descent of primitive martian basalts suggests that a part of the magmatic sulfur could precipitate as sulfides in the cumulates during cooling and fractional crystallization of basaltic magmas. Moreover, the existing and new data on bulk sulfur contents of martian meteorites [3,4] suggest that they can be explained by variable amount of S-bearing liquid, trapped as intercumulus phase and thus the degassed S flux to the atmosphere may be lower than that predicted by SCSS. Modeling the SCSS of martian mantle composition along the possible liquidus of Mars to the base of the martian magma ocean (MO) predicts an average S storage capacity of 3700 ppm, whereas the same for low-FeO*, deep terrestrial MO is only ~860 ppm. Lastly, pronounced inverse correlation between pressure and SCSS could have triggered a sulfur pump for the martian magma ocean where the post-core-formation bulk silicate Mars would gain sulfur through interaction with SO2/H2S rich primitive atmosphere. [1] Righter et al. (2009) EPSL 288, 235-243; [2] Filiberto and Dasgupta (2011) EPSL 304, 527-537; [3] Lodders (1998) MAPS 33, A183-A190; [4] Ding et al. (2013) Fall AGU meeting.

Mechanical stability analysis on spherical sandwich sheet at low temperature loading conditions

NASA Astrophysics Data System (ADS)

Wang, Shanshuai; Li, Shuhui; Li, Zhimin

2013-12-01

The spherical sandwich sheet (S-S-S) is generally used in the aerospace industry, for example, the airplane, the rocket's fairing, the spacecraft and the satellite for the purpose of heat-insulation, weight-saving and dimension-reducing. The stability of the S-S-S is of general concern because of its particularly thin but large size. For some S-S-S used in fuel tank storing liquid oxygen of the rocket, it must be facing low temperature down to about -183 °C. Low temperature condition affects the stability of the S-S-S and then causes buckling of the structure. In this paper, a finite element (FE) model is established for evaluating the stability of the S-S-S via the sequential coupling mode. The material mechanical properties related to temperature are concerned in the FE model. The buckling modes and critical buckling loading are predicted accurately, since the FE model includes heat transfer simulating, thermal stress computing, buckling and post buckling process. It is found that the thermal stress generated from the low temperature loading reduces the critical buckling loading and changes the buckling modes of the S-S-S.

Elastic/Inelastic Measurement Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yates, Steven; Hicks, Sally; Vanhoy, Jeffrey

2016-03-01

The work scope involves the measurement of neutron scattering from natural sodium ( 23Na) and two isotopes of iron, 56Fe and 54Fe. Angular distributions, i.e., differential cross sections, of the scattered neutrons will be measured for 5 to 10 incident neutron energies per year. The work of the first year concentrates on 23Na, while the enriched iron samples are procured. Differential neutron scattering cross sections provide information to guide nuclear reaction model calculations in the low-­energy (few MeV) fast-­neutron region. This region lies just above the isolated resonance region, which in general is well studied; however, model calculations are difficultmore » in this region because overlapping resonance structure is evident and direct nuclear reactions are becoming important. The standard optical model treatment exhibits good predictive ability for the wide-­region average cross sections but cannot treat the overlapping resonance features. In addition, models that do predict the direct reaction component must be guided by measurements to describe correctly the strength of the direct component, e.g., β 2 must be known to describe the direct component of the scattering to the first excited state. Measurements of the elastic scattering differential cross sections guide the optical model calculations, while inelastic differential cross sections provide the crucial information for correctly describing the direct component. Activities occurring during the performance period are described.« less

Modeling and validation of a detailed FE viscoelastic lumbar spine model for vehicle occupant dummies.

PubMed

Amiri, Sorosh; Naserkhaki, Sadegh; Parnianpour, Mohamad

2018-06-19

The dummies currently used for predicting vehicle occupant response during frontal crashes or whole-body vibration provide insufficient information about spinal loads. Although they aptly approximate upper-body rotations in different loading scenarios, they overlook spinal loads, which are crucial to injury assessment. This paper aims to develop a modified dummy finite element (FE) model with a detailed viscoelastic lumbar spine. This model has been developed and validated against in-vitro and in-silico data under different loading conditions, and its predicted ranges of motion (RoM) and intradiscal pressure (IDP) maintain close correspondence with the in-vitro data. The dominant frequency of the model was f = 8.92 Hz, which was close to previous results. In the relaxation test, a force reduction of up to 21% was obtained, showing high agreement in force relaxation during the in-vitro test. The FE lumbar spine model was placed in the HYBRID III test dummy and aligned in a seated position based on available MRI data. Under two impulsive acceleration loadings in flexion and lateral directions with a peak acceleration of 60 m/s 2 , flexion responses of the modified and original dummies were close (RoMs of 29.1° and 29.6°, respectively), though not in lateral bending (RoMs of 34.1° and 15.6°, respectively), where the modified dummy was more flexible than the original. By reconstructing a real frontal crash, it was found that the modified dummy provided a 10% reduction in the Head Injury Criterion (HIC). Other than the more realistic behavior of this modified dummy, its capability of approximating lumbar loads and risk of lumbar spine injuries in vehicle crashes or whole-body vibration is of great importance. Copyright © 2018 Elsevier Ltd. All rights reserved.

A Finite Element Model of a Midsize Male for Simulating Pedestrian Accidents.

PubMed

Untaroiu, Costin D; Pak, Wansoo; Meng, Yunzhu; Schap, Jeremy; Koya, Bharath; Gayzik, Scott

2018-01-01

Pedestrians represent one of the most vulnerable road users and comprise nearly 22% the road crash-related fatalities in the world. Therefore, protection of pedestrians in car-to-pedestrian collisions (CPC) has recently generated increased attention with regulations involving three subsystem tests. The development of a finite element (FE) pedestrian model could provide a complementary component that characterizes the whole-body response of vehicle-pedestrian interactions and assesses the pedestrian injuries. The main goal of this study was to develop and to validate a simplified full body FE model corresponding to a 50th male pedestrian in standing posture (M50-PS). The FE model mesh and defined material properties are based on a 50th percentile male occupant model. The lower limb-pelvis and lumbar spine regions of the human model were validated against the postmortem human surrogate (PMHS) test data recorded in four-point lateral knee bending tests, pelvic\\abdomen\\shoulder\\thoracic impact tests, and lumbar spine bending tests. Then, a pedestrian-to-vehicle impact simulation was performed using the whole pedestrian model, and the results were compared to corresponding PMHS tests. Overall, the simulation results showed that lower leg response is mostly within the boundaries of PMHS corridors. In addition, the model shows the capability to predict the most common lower extremity injuries observed in pedestrian accidents. Generally, the validated pedestrian model may be used by safety researchers in the design of front ends of new vehicles in order to increase pedestrian protection.

Inner Core Anisotropy: Can Seismic Observations be Reconciled with Ab Initio Calculations of Elasticity?

NASA Astrophysics Data System (ADS)

Song, X.; Jordan, T. H.

2016-12-01

Body-wave and normal-mode observations have revealed an inner-core structure that is radially layered, axially anisotropic, and hemispherically asymmetric. Previous theoretical studies have examined the consistency of these features with the elasticity of iron crystals thought to dominate inner-core composition, but a fully consistent model has been elusive. Here we compare the seismic observation with effective-medium models derived from ab initio calculations of the elasticity tensors for hcp-Fe and bcc-Fe. Our estimates are based on Jordan's (GJI, 2015) effective medium theory, which is derived from a self-consistent, second-order Born approximation. The theory provides closed-form expressions for the effective elastic parameters of 3D anisotropic, heterogeneous media in which the local anisotropy is a constant hexagonal stiffness tensor C stochastically oriented about a constant symmetry axis \\hat{s} and the statistics of the small-scale heterogeneities are transversely isotropic in the plane perpendicular to \\hat{s}. The stochastic model is then described by a dimensionless "aspect ratio of the heterogeneity", 0 ≤ η < ∞, and a dimensionless "orientation ratio of the anisotropy", 0 ≤ ξ < ∞. The latter determines the degree to which the axis of C is aligned with \\hat{s}. We compute the loci of models with \\hat{s} oriented along the Earth's rotational axis ( \\hat{s} = north) by varying ξ and η for various ab initio estimates of C. We show that a lot of widely used estimates of C are inconsistent with most published normal-mode models of inner-core anisotropy. In particular, if the P-wave fast axis aligns with the rotational axis, which is required to satisfy the body-wave observations, then these hcp-Fe models predict that the fast polarization of the S waves is in the plane perpendicular to \\hat{s}, which disagrees with most normal-mode models. We have attempted to resolve this discrepancy by examining alternative hcp-Fe models, including radially anisotropic distributions of stochastic anisotropy and heterogeneity (i.e., where \\hat{s} = \\hat{r}), as well as bcc-Fe models. Our calculations constrain the form of C needed to satisfy the seismological inferences.

Stiffness distribution in insect cuticle: a continuous or a discontinuous profile?

PubMed

Rajabi, H; Jafarpour, M; Darvizeh, A; Dirks, J-H; Gorb, S N

2017-07-01

Insect cuticle is a biological composite with a high degree of complexity in terms of both architecture and material composition. Given the complex morphology of many insect body parts, finite-element (FE) models play an important role in the analysis and interpretation of biomechanical measurements, taken by either macroscopic or nanoscopic techniques. Many previous studies show that the interpretation of nanoindentation measurements of this layered composite material is very challenging. To develop accurate FE models, it is of particular interest to understand more about the variations in the stiffness through the thickness of the cuticle. Considering the difficulties of making direct measurements, in this study, we use the FE method to analyse previously published data and address this issue numerically. For this purpose, sets of continuous or discontinuous stiffness profiles through the thickness of the cuticle were mathematically described. The obtained profiles were assigned to models developed based on the cuticle of three insect species with different geometries and layer configurations. The models were then used to simulate the mechanical behaviour of insect cuticles subjected to nanoindentation experiments. Our results show that FE models with discontinuous exponential stiffness gradients along their thickness were able to predict the stress and deformation states in insect cuticle very well. Our results further suggest that, for more accurate measurements and interpretation of nanoindentation test data, the ratio of the indentation depth to cuticle thickness should be limited to 7% rather than the traditional '10% rule'. The results of this study thus might be useful to provide a deeper insight into the biomechanical consequences of the distinct material distribution in insect cuticle and also to form a basis for more realistic modelling of this complex natural composite. © 2017 The Author(s).