Vela, Sergi; Fumanal, Maria; Ribas-Arino, Jordi; Robert, Vincent
2015-07-01
The DFT + U methodology is regarded as one of the most-promising strategies to treat the solid state of molecular materials, as it may provide good energetic accuracy at a moderate computational cost. However, a careful parametrization of the U-term is mandatory since the results may be dramatically affected by the selected value. Herein, we benchmarked the Hubbard-like U-term for seven Fe(ii)N6-based pseudo-octahedral spin crossover (SCO) compounds, using as a reference an estimation of the electronic enthalpy difference (ΔHelec) extracted from experimental data (T1/2, ΔS and ΔH). The parametrized U-value obtained for each of those seven compounds ranges from 2.37 eV to 2.97 eV, with an average value of U = 2.65 eV. Interestingly, we have found that this average value can be taken as a good starting point since it leads to an unprecedented mean absolute error (MAE) of only 4.3 kJ mol(-1) in the evaluation of ΔHelec for the studied compounds. Moreover, by comparing our results on the solid state and the gas phase of the materials, we quantify the influence of the intermolecular interactions on the relative stability of the HS and LS states, with an average effect of ca. 5 kJ mol(-1), whose sign cannot be generalized. Overall, the findings reported in this manuscript pave the way for future studies devoted to understand the crystalline phase of SCO compounds, or the adsorption of individual molecules on organic or metallic surfaces, in which the rational incorporation of the U-term within DFT + U yields the required energetic accuracy that is dramatically missing when using bare-DFT functionals.
Mill profiler machines soft materials accurately
NASA Technical Reports Server (NTRS)
Rauschl, J. A.
1966-01-01
Mill profiler machines bevels, slots, and grooves in soft materials, such as styrofoam phenolic-filled cores, to any desired thickness. A single operator can accurately control cutting depths in contour or straight line work.
Accurate mask model for advanced nodes
NASA Astrophysics Data System (ADS)
Zine El Abidine, Nacer; Sundermann, Frank; Yesilada, Emek; Ndiaye, El Hadji Omar; Mishra, Kushlendra; Paninjath, Sankaranarayanan; Bork, Ingo; Buck, Peter; Toublan, Olivier; Schanen, Isabelle
2014-07-01
Standard OPC models consist of a physical optical model and an empirical resist model. The resist model compensates the optical model imprecision on top of modeling resist development. The optical model imprecision may result from mask topography effects and real mask information including mask ebeam writing and mask process contributions. For advanced technology nodes, significant progress has been made to model mask topography to improve optical model accuracy. However, mask information is difficult to decorrelate from standard OPC model. Our goal is to establish an accurate mask model through a dedicated calibration exercise. In this paper, we present a flow to calibrate an accurate mask enabling its implementation. The study covers the different effects that should be embedded in the mask model as well as the experiment required to model them.
Pre-Modeling Ensures Accurate Solid Models
ERIC Educational Resources Information Center
Gow, George
2010-01-01
Successful solid modeling requires a well-organized design tree. The design tree is a list of all the object's features and the sequential order in which they are modeled. The solid-modeling process is faster and less prone to modeling errors when the design tree is a simple and geometrically logical definition of the modeled object. Few high…
Accurate modeling of parallel scientific computations
NASA Technical Reports Server (NTRS)
Nicol, David M.; Townsend, James C.
1988-01-01
Scientific codes are usually parallelized by partitioning a grid among processors. To achieve top performance it is necessary to partition the grid so as to balance workload and minimize communication/synchronization costs. This problem is particularly acute when the grid is irregular, changes over the course of the computation, and is not known until load time. Critical mapping and remapping decisions rest on the ability to accurately predict performance, given a description of a grid and its partition. This paper discusses one approach to this problem, and illustrates its use on a one-dimensional fluids code. The models constructed are shown to be accurate, and are used to find optimal remapping schedules.
Universality: Accurate Checks in Dyson's Hierarchical Model
NASA Astrophysics Data System (ADS)
Godina, J. J.; Meurice, Y.; Oktay, M. B.
2003-06-01
In this talk we present high-accuracy calculations of the susceptibility near βc for Dyson's hierarchical model in D = 3. Using linear fitting, we estimate the leading (γ) and subleading (Δ) exponents. Independent estimates are obtained by calculating the first two eigenvalues of the linearized renormalization group transformation. We found γ = 1.29914073 ± 10 -8 and, Δ = 0.4259469 ± 10-7 independently of the choice of local integration measure (Ising or Landau-Ginzburg). After a suitable rescaling, the approximate fixed points for a large class of local measure coincide accurately with a fixed point constructed by Koch and Wittwer.
The importance of accurate atmospheric modeling
NASA Astrophysics Data System (ADS)
Payne, Dylan; Schroeder, John; Liang, Pang
2014-11-01
This paper will focus on the effect of atmospheric conditions on EO sensor performance using computer models. We have shown the importance of accurately modeling atmospheric effects for predicting the performance of an EO sensor. A simple example will demonstrated how real conditions for several sites in China will significantly impact on image correction, hyperspectral imaging, and remote sensing. The current state-of-the-art model for computing atmospheric transmission and radiance is, MODTRAN® 5, developed by the US Air Force Research Laboratory and Spectral Science, Inc. Research by the US Air Force, Navy and Army resulted in the public release of LOWTRAN 2 in the early 1970's. Subsequent releases of LOWTRAN and MODTRAN® have continued until the present. Please verify that (1) all pages are present, (2) all figures are correct, (3) all fonts and special characters are correct, and (4) all text and figures fit within the red margin lines shown on this review document. Complete formatting information is available at http://SPIE.org/manuscripts Return to the Manage Active Submissions page at http://spie.org/submissions/tasks.aspx and approve or disapprove this submission. Your manuscript will not be published without this approval. Please contact author_help@spie.org with any questions or concerns. The paper will demonstrate the importance of using validated models and local measured meteorological, atmospheric and aerosol conditions to accurately simulate the atmospheric transmission and radiance. Frequently default conditions are used which can produce errors of as much as 75% in these values. This can have significant impact on remote sensing applications.
Advanced material testing in support of accurate sheet metal forming simulations
NASA Astrophysics Data System (ADS)
Kuwabara, Toshihiko
2013-05-01
This presentation is a review of experimental methods for accurately measuring and modeling the anisotropic plastic deformation behavior of metal sheets under a variety of loading paths: biaxial compression test, hydraulic bulge test, biaxial tension test using a cruciform specimen, multiaxial tube expansion test using a closed-loop electrohydraulic testing machine for the measurement of forming limit strains and stresses, combined tension-shear test, and in-plane stress reversal test. Observed material responses are compared with predictions using phenomenological plasticity models to highlight the importance of accurate material testing. Special attention is paid to the plastic deformation behavior of sheet metals commonly used in industry, and to verifying the validity of constitutive models based on anisotropic yield functions at a large plastic strain range. The effects of using appropriate material models on the improvement of predictive accuracy for forming defects, such as springback and fracture, are also presented.
A quick accurate model of nozzle backflow
NASA Technical Reports Server (NTRS)
Kuharski, R. A.
1991-01-01
Backflow from nozzles is a major source of contamination on spacecraft. If the craft contains any exposed high voltages, the neutral density produced by the nozzles in the vicinity of the craft needs to be known in order to assess the possibility of Paschen breakdown or the probability of sheath ionization around a region of the craft that collects electrons for the plasma. A model for backflow has been developed for incorporation into the Environment-Power System Analysis Tool (EPSAT) which quickly estimates both the magnitude of the backflow and the species makeup of the flow. By combining the backflow model with the Simons (1972) model for continuum flow it is possible to quickly estimate the density of each species from a nozzle at any position in space. The model requires only a few physical parameters of the nozzle and the gas as inputs and is therefore ideal for engineering applications.
Accurate Drawbead Modeling in Stamping Simulations
NASA Astrophysics Data System (ADS)
Sester, M.; Burchitz, I.; Saenz de Argandona, E.; Estalayo, F.; Carleer, B.
2016-08-01
An adaptive line bead model that continually updates according to the changing conditions during the forming process has been developed. In these calculations, the adaptive line bead's geometry is treated as a 3D object where relevant phenomena like hardening curve, yield surface, through thickness stress effects and contact description are incorporated. The effectiveness of the adaptive drawbead model will be illustrated by an industrial example.
Accurate spectral modeling for infrared radiation
NASA Technical Reports Server (NTRS)
Tiwari, S. N.; Gupta, S. K.
1977-01-01
Direct line-by-line integration and quasi-random band model techniques are employed to calculate the spectral transmittance and total band absorptance of 4.7 micron CO, 4.3 micron CO2, 15 micron CO2, and 5.35 micron NO bands. Results are obtained for different pressures, temperatures, and path lengths. These are compared with available theoretical and experimental investigations. For each gas, extensive tabulations of results are presented for comparative purposes. In almost all cases, line-by-line results are found to be in excellent agreement with the experimental values. The range of validity of other models and correlations are discussed.
Accurate theoretical chemistry with coupled pair models.
Neese, Frank; Hansen, Andreas; Wennmohs, Frank; Grimme, Stefan
2009-05-19
Quantum chemistry has found its way into the everyday work of many experimental chemists. Calculations can predict the outcome of chemical reactions, afford insight into reaction mechanisms, and be used to interpret structure and bonding in molecules. Thus, contemporary theory offers tremendous opportunities in experimental chemical research. However, even with present-day computers and algorithms, we cannot solve the many particle Schrodinger equation exactly; inevitably some error is introduced in approximating the solutions of this equation. Thus, the accuracy of quantum chemical calculations is of critical importance. The affordable accuracy depends on molecular size and particularly on the total number of atoms: for orientation, ethanol has 9 atoms, aspirin 21 atoms, morphine 40 atoms, sildenafil 63 atoms, paclitaxel 113 atoms, insulin nearly 800 atoms, and quaternary hemoglobin almost 12,000 atoms. Currently, molecules with up to approximately 10 atoms can be very accurately studied by coupled cluster (CC) theory, approximately 100 atoms with second-order Møller-Plesset perturbation theory (MP2), approximately 1000 atoms with density functional theory (DFT), and beyond that number with semiempirical quantum chemistry and force-field methods. The overwhelming majority of present-day calculations in the 100-atom range use DFT. Although these methods have been very successful in quantum chemistry, they do not offer a well-defined hierarchy of calculations that allows one to systematically converge to the correct answer. Recently a number of rather spectacular failures of DFT methods have been found-even for seemingly simple systems such as hydrocarbons, fueling renewed interest in wave function-based methods that incorporate the relevant physics of electron correlation in a more systematic way. Thus, it would be highly desirable to fill the gap between 10 and 100 atoms with highly correlated ab initio methods. We have found that one of the earliest (and now
Generating Facial Expressions Using an Anatomically Accurate Biomechanical Model.
Wu, Tim; Hung, Alice; Mithraratne, Kumar
2014-11-01
This paper presents a computational framework for modelling the biomechanics of human facial expressions. A detailed high-order (Cubic-Hermite) finite element model of the human head was constructed using anatomical data segmented from magnetic resonance images. The model includes a superficial soft-tissue continuum consisting of skin, the subcutaneous layer and the superficial Musculo-Aponeurotic system. Embedded within this continuum mesh, are 20 pairs of facial muscles which drive facial expressions. These muscles were treated as transversely-isotropic and their anatomical geometries and fibre orientations were accurately depicted. In order to capture the relative composition of muscles and fat, material heterogeneity was also introduced into the model. Complex contact interactions between the lips, eyelids, and between superficial soft tissue continuum and deep rigid skeletal bones were also computed. In addition, this paper investigates the impact of incorporating material heterogeneity and contact interactions, which are often neglected in similar studies. Four facial expressions were simulated using the developed model and the results were compared with surface data obtained from a 3D structured-light scanner. Predicted expressions showed good agreement with the experimental data.
Przybylski, D.; Shelyag, S.; Cally, P. S.
2015-07-01
We present a technique to construct a spectropolarimetrically accurate magnetohydrostatic model of a large-scale solar magnetic field concentration, mimicking a sunspot. Using the constructed model we perform a simulation of acoustic wave propagation, conversion, and absorption in the solar interior and photosphere with the sunspot embedded into it. With the 6173 Å magnetically sensitive photospheric absorption line of neutral iron, we calculate observable quantities such as continuum intensities, Doppler velocities, as well as the full Stokes vector for the simulation at various positions at the solar disk, and analyze the influence of non-locality of radiative transport in the solar photosphere on helioseismic measurements. Bisector shapes were used to perform multi-height observations. The differences in acoustic power at different heights within the line formation region at different positions at the solar disk were simulated and characterized. An increase in acoustic power in the simulated observations of the sunspot umbra away from the solar disk center was confirmed as the slow magnetoacoustic wave.
An articulated statistical shape model for accurate hip joint segmentation.
Kainmueller, Dagmar; Lamecker, Hans; Zachow, Stefan; Hege, Hans-Christian
2009-01-01
In this paper we propose a framework for fully automatic, robust and accurate segmentation of the human pelvis and proximal femur in CT data. We propose a composite statistical shape model of femur and pelvis with a flexible hip joint, for which we extend the common definition of statistical shape models as well as the common strategy for their adaptation. We do not analyze the joint flexibility statistically, but model it explicitly by rotational parameters describing the bent in a ball-and-socket joint. A leave-one-out evaluation on 50 CT volumes shows that image driven adaptation of our composite shape model robustly produces accurate segmentations of both proximal femur and pelvis. As a second contribution, we evaluate a fine grain multi-object segmentation method based on graph optimization. It relies on accurate initializations of femur and pelvis, which our composite shape model can generate. Simultaneous optimization of both femur and pelvis yields more accurate results than separate optimizations of each structure. Shape model adaptation and graph based optimization are embedded in a fully automatic framework. PMID:19964159
Taylor, Adam J.; Graham, Daniel J.; Castner, David G.
2015-01-01
To properly process and reconstruct 3D ToF-SIMS data from systems such as multi-component polymers, drug delivery scaffolds, cells and tissues, it is important to understand the sputtering behavior of the sample. Modern cluster sources enable efficient and stable sputtering of many organics materials. However, not all materials sputter at the same rate and few studies have explored how different sputter rates may distort reconstructed depth profiles of multicomponent materials. In this study spun-cast bilayer polymer films of polystyrene and PMMA are used as model systems to optimize methods for the reconstruction of depth profiles in systems exhibiting different sputter rates between components. Transforming the bilayer depth profile from sputter time to depth using a single sputter rate fails to account for sputter rate variations during the profile. This leads to inaccurate apparent layer thicknesses and interfacial positions, as well as the appearance of continued sputtering into the substrate. Applying measured single component sputter rates to the bilayer films with a step change in sputter rate at the interfaces yields more accurate film thickness and interface positions. The transformation can be further improved by applying a linear sputter rate transition across the interface, thus modeling the sputter rate changes seen in polymer blends. This more closely reflects the expected sputtering behavior. This study highlights the need for both accurate evaluation of component sputter rates and the careful conversion of sputter time to depth, if accurate 3D reconstructions of complex multi-component organic and biological samples are to be achieved. The effects of errors in sputter rate determination are also explored. PMID:26185799
Methods for accurate homology modeling by global optimization.
Joo, Keehyoung; Lee, Jinwoo; Lee, Jooyoung
2012-01-01
High accuracy protein modeling from its sequence information is an important step toward revealing the sequence-structure-function relationship of proteins and nowadays it becomes increasingly more useful for practical purposes such as in drug discovery and in protein design. We have developed a protocol for protein structure prediction that can generate highly accurate protein models in terms of backbone structure, side-chain orientation, hydrogen bonding, and binding sites of ligands. To obtain accurate protein models, we have combined a powerful global optimization method with traditional homology modeling procedures such as multiple sequence alignment, chain building, and side-chain remodeling. We have built a series of specific score functions for these steps, and optimized them by utilizing conformational space annealing, which is one of the most successful combinatorial optimization algorithms currently available.
An Accurate and Dynamic Computer Graphics Muscle Model
NASA Technical Reports Server (NTRS)
Levine, David Asher
1997-01-01
A computer based musculo-skeletal model was developed at the University in the departments of Mechanical and Biomedical Engineering. This model accurately represents human shoulder kinematics. The result of this model is the graphical display of bones moving through an appropriate range of motion based on inputs of EMGs and external forces. The need existed to incorporate a geometric muscle model in the larger musculo-skeletal model. Previous muscle models did not accurately represent muscle geometries, nor did they account for the kinematics of tendons. This thesis covers the creation of a new muscle model for use in the above musculo-skeletal model. This muscle model was based on anatomical data from the Visible Human Project (VHP) cadaver study. Two-dimensional digital images from the VHP were analyzed and reconstructed to recreate the three-dimensional muscle geometries. The recreated geometries were smoothed, reduced, and sliced to form data files defining the surfaces of each muscle. The muscle modeling function opened these files during run-time and recreated the muscle surface. The modeling function applied constant volume limitations to the muscle and constant geometry limitations to the tendons.
More-Accurate Model of Flows in Rocket Injectors
NASA Technical Reports Server (NTRS)
Hosangadi, Ashvin; Chenoweth, James; Brinckman, Kevin; Dash, Sanford
2011-01-01
An improved computational model for simulating flows in liquid-propellant injectors in rocket engines has been developed. Models like this one are needed for predicting fluxes of heat in, and performances of, the engines. An important part of predicting performance is predicting fluctuations of temperature, fluctuations of concentrations of chemical species, and effects of turbulence on diffusion of heat and chemical species. Customarily, diffusion effects are represented by parameters known in the art as the Prandtl and Schmidt numbers. Prior formulations include ad hoc assumptions of constant values of these parameters, but these assumptions and, hence, the formulations, are inaccurate for complex flows. In the improved model, these parameters are neither constant nor specified in advance: instead, they are variables obtained as part of the solution. Consequently, this model represents the effects of turbulence on diffusion of heat and chemical species more accurately than prior formulations do, and may enable more-accurate prediction of mixing and flows of heat in rocket-engine combustion chambers. The model has been implemented within CRUNCH CFD, a proprietary computational fluid dynamics (CFD) computer program, and has been tested within that program. The model could also be implemented within other CFD programs.
An Accurate Temperature Correction Model for Thermocouple Hygrometers 1
Savage, Michael J.; Cass, Alfred; de Jager, James M.
1982-01-01
Numerous water relation studies have used thermocouple hygrometers routinely. However, the accurate temperature correction of hygrometer calibration curve slopes seems to have been largely neglected in both psychrometric and dewpoint techniques. In the case of thermocouple psychrometers, two temperature correction models are proposed, each based on measurement of the thermojunction radius and calculation of the theoretical voltage sensitivity to changes in water potential. The first model relies on calibration at a single temperature and the second at two temperatures. Both these models were more accurate than the temperature correction models currently in use for four psychrometers calibrated over a range of temperatures (15-38°C). The model based on calibration at two temperatures is superior to that based on only one calibration. The model proposed for dewpoint hygrometers is similar to that for psychrometers. It is based on the theoretical voltage sensitivity to changes in water potential. Comparison with empirical data from three dewpoint hygrometers calibrated at four different temperatures indicates that these instruments need only be calibrated at, e.g. 25°C, if the calibration slopes are corrected for temperature. PMID:16662241
An accurate temperature correction model for thermocouple hygrometers.
Savage, M J; Cass, A; de Jager, J M
1982-02-01
Numerous water relation studies have used thermocouple hygrometers routinely. However, the accurate temperature correction of hygrometer calibration curve slopes seems to have been largely neglected in both psychrometric and dewpoint techniques.In the case of thermocouple psychrometers, two temperature correction models are proposed, each based on measurement of the thermojunction radius and calculation of the theoretical voltage sensitivity to changes in water potential. The first model relies on calibration at a single temperature and the second at two temperatures. Both these models were more accurate than the temperature correction models currently in use for four psychrometers calibrated over a range of temperatures (15-38 degrees C). The model based on calibration at two temperatures is superior to that based on only one calibration.The model proposed for dewpoint hygrometers is similar to that for psychrometers. It is based on the theoretical voltage sensitivity to changes in water potential. Comparison with empirical data from three dewpoint hygrometers calibrated at four different temperatures indicates that these instruments need only be calibrated at, e.g. 25 degrees C, if the calibration slopes are corrected for temperature.
An accurate temperature correction model for thermocouple hygrometers.
Savage, M J; Cass, A; de Jager, J M
1982-02-01
Numerous water relation studies have used thermocouple hygrometers routinely. However, the accurate temperature correction of hygrometer calibration curve slopes seems to have been largely neglected in both psychrometric and dewpoint techniques.In the case of thermocouple psychrometers, two temperature correction models are proposed, each based on measurement of the thermojunction radius and calculation of the theoretical voltage sensitivity to changes in water potential. The first model relies on calibration at a single temperature and the second at two temperatures. Both these models were more accurate than the temperature correction models currently in use for four psychrometers calibrated over a range of temperatures (15-38 degrees C). The model based on calibration at two temperatures is superior to that based on only one calibration.The model proposed for dewpoint hygrometers is similar to that for psychrometers. It is based on the theoretical voltage sensitivity to changes in water potential. Comparison with empirical data from three dewpoint hygrometers calibrated at four different temperatures indicates that these instruments need only be calibrated at, e.g. 25 degrees C, if the calibration slopes are corrected for temperature. PMID:16662241
On the importance of having accurate data for astrophysical modelling
NASA Astrophysics Data System (ADS)
Lique, Francois
2016-06-01
The Herschel telescope and the ALMA and NOEMA interferometers have opened new windows of observation for wavelengths ranging from far infrared to sub-millimeter with spatial and spectral resolutions previously unmatched. To make the most of these observations, an accurate knowledge of the physical and chemical processes occurring in the interstellar and circumstellar media is essential.In this presentation, I will discuss what are the current needs of astrophysics in terms of molecular data and I will show that accurate molecular data are crucial for the proper determination of the physical conditions in molecular clouds.First, I will focus on collisional excitation studies that are needed for molecular lines modelling beyond the Local Thermodynamic Equilibrium (LTE) approach. In particular, I will show how new collisional data for the HCN and HNC isomers, two tracers of star forming conditions, have allowed solving the problem of their respective abundance in cold molecular clouds. I will also present the last collisional data that have been computed in order to analyse new highly resolved observations provided by the ALMA interferometer.Then, I will present the calculation of accurate rate constants for the F+H2 → HF+H and Cl+H2 ↔ HCl+H reactions, which have allowed a more accurate determination of the physical conditions in diffuse molecular clouds. I will also present the recent work on the ortho-para-H2 conversion due to hydrogen exchange that allow more accurate determination of the ortho-to-para-H2 ratio in the universe and that imply a significant revision of the cooling mechanism in astrophysical media.
Accurate method of modeling cluster scaling relations in modified gravity
NASA Astrophysics Data System (ADS)
He, Jian-hua; Li, Baojiu
2016-06-01
We propose a new method to model cluster scaling relations in modified gravity. Using a suite of nonradiative hydrodynamical simulations, we show that the scaling relations of accumulated gas quantities, such as the Sunyaev-Zel'dovich effect (Compton-y parameter) and the x-ray Compton-y parameter, can be accurately predicted using the known results in the Λ CDM model with a precision of ˜3 % . This method provides a reliable way to analyze the gas physics in modified gravity using the less demanding and much more efficient pure cold dark matter simulations. Our results therefore have important theoretical and practical implications in constraining gravity using cluster surveys.
Fast and Accurate Circuit Design Automation through Hierarchical Model Switching.
Huynh, Linh; Tagkopoulos, Ilias
2015-08-21
In computer-aided biological design, the trifecta of characterized part libraries, accurate models and optimal design parameters is crucial for producing reliable designs. As the number of parts and model complexity increase, however, it becomes exponentially more difficult for any optimization method to search the solution space, hence creating a trade-off that hampers efficient design. To address this issue, we present a hierarchical computer-aided design architecture that uses a two-step approach for biological design. First, a simple model of low computational complexity is used to predict circuit behavior and assess candidate circuit branches through branch-and-bound methods. Then, a complex, nonlinear circuit model is used for a fine-grained search of the reduced solution space, thus achieving more accurate results. Evaluation with a benchmark of 11 circuits and a library of 102 experimental designs with known characterization parameters demonstrates a speed-up of 3 orders of magnitude when compared to other design methods that provide optimality guarantees.
Accurate pressure gradient calculations in hydrostatic atmospheric models
NASA Technical Reports Server (NTRS)
Carroll, John J.; Mendez-Nunez, Luis R.; Tanrikulu, Saffet
1987-01-01
A method for the accurate calculation of the horizontal pressure gradient acceleration in hydrostatic atmospheric models is presented which is especially useful in situations where the isothermal surfaces are not parallel to the vertical coordinate surfaces. The present method is shown to be exact if the potential temperature lapse rate is constant between the vertical pressure integration limits. The technique is applied to both the integration of the hydrostatic equation and the computation of the slope correction term in the horizontal pressure gradient. A fixed vertical grid and a dynamic grid defined by the significant levels in the vertical temperature distribution are employed.
Mouse models of human AML accurately predict chemotherapy response
Zuber, Johannes; Radtke, Ina; Pardee, Timothy S.; Zhao, Zhen; Rappaport, Amy R.; Luo, Weijun; McCurrach, Mila E.; Yang, Miao-Miao; Dolan, M. Eileen; Kogan, Scott C.; Downing, James R.; Lowe, Scott W.
2009-01-01
The genetic heterogeneity of cancer influences the trajectory of tumor progression and may underlie clinical variation in therapy response. To model such heterogeneity, we produced genetically and pathologically accurate mouse models of common forms of human acute myeloid leukemia (AML) and developed methods to mimic standard induction chemotherapy and efficiently monitor therapy response. We see that murine AMLs harboring two common human AML genotypes show remarkably diverse responses to conventional therapy that mirror clinical experience. Specifically, murine leukemias expressing the AML1/ETO fusion oncoprotein, associated with a favorable prognosis in patients, show a dramatic response to induction chemotherapy owing to robust activation of the p53 tumor suppressor network. Conversely, murine leukemias expressing MLL fusion proteins, associated with a dismal prognosis in patients, are drug-resistant due to an attenuated p53 response. Our studies highlight the importance of genetic information in guiding the treatment of human AML, functionally establish the p53 network as a central determinant of chemotherapy response in AML, and demonstrate that genetically engineered mouse models of human cancer can accurately predict therapy response in patients. PMID:19339691
Chewing simulation with a physically accurate deformable model.
Pascale, Andra Maria; Ruge, Sebastian; Hauth, Steffen; Kordaß, Bernd; Linsen, Lars
2015-01-01
Nowadays, CAD/CAM software is being used to compute the optimal shape and position of a new tooth model meant for a patient. With this possible future application in mind, we present in this article an independent and stand-alone interactive application that simulates the human chewing process and the deformation it produces in the food substrate. Chewing motion sensors are used to produce an accurate representation of the jaw movement. The substrate is represented by a deformable elastic model based on the finite linear elements method, which preserves physical accuracy. Collision detection based on spatial partitioning is used to calculate the forces that are acting on the deformable model. Based on the calculated information, geometry elements are added to the scene to enhance the information available for the user. The goal of the simulation is to present a complete scene to the dentist, highlighting the points where the teeth came into contact with the substrate and giving information about how much force acted at these points, which therefore makes it possible to indicate whether the tooth is being used incorrectly in the mastication process. Real-time interactivity is desired and achieved within limits, depending on the complexity of the employed geometric models. The presented simulation is a first step towards the overall project goal of interactively optimizing tooth position and shape under the investigation of a virtual chewing process using real patient data (Fig 1). PMID:26389135
Accurate, low-cost 3D-models of gullies
NASA Astrophysics Data System (ADS)
Onnen, Nils; Gronz, Oliver; Ries, Johannes B.; Brings, Christine
2015-04-01
Soil erosion is a widespread problem in arid and semi-arid areas. The most severe form is the gully erosion. They often cut into agricultural farmland and can make a certain area completely unproductive. To understand the development and processes inside and around gullies, we calculated detailed 3D-models of gullies in the Souss Valley in South Morocco. Near Taroudant, we had four study areas with five gullies different in size, volume and activity. By using a Canon HF G30 Camcorder, we made varying series of Full HD videos with 25fps. Afterwards, we used the method Structure from Motion (SfM) to create the models. To generate accurate models maintaining feasible runtimes, it is necessary to select around 1500-1700 images from the video, while the overlap of neighboring images should be at least 80%. In addition, it is very important to avoid selecting photos that are blurry or out of focus. Nearby pixels of a blurry image tend to have similar color values. That is why we used a MATLAB script to compare the derivatives of the images. The higher the sum of the derivative, the sharper an image of similar objects. MATLAB subdivides the video into image intervals. From each interval, the image with the highest sum is selected. E.g.: 20min. video at 25fps equals 30.000 single images. The program now inspects the first 20 images, saves the sharpest and moves on to the next 20 images etc. Using this algorithm, we selected 1500 images for our modeling. With VisualSFM, we calculated features and the matches between all images and produced a point cloud. Then, MeshLab has been used to build a surface out of it using the Poisson surface reconstruction approach. Afterwards we are able to calculate the size and the volume of the gullies. It is also possible to determine soil erosion rates, if we compare the data with old recordings. The final step would be the combination of the terrestrial data with the data from our aerial photography. So far, the method works well and we
Towards Accurate Molecular Modeling of Plastic Bonded Explosives
NASA Astrophysics Data System (ADS)
Chantawansri, T. L.; Andzelm, J.; Taylor, D.; Byrd, E.; Rice, B.
2010-03-01
There is substantial interest in identifying the controlling factors that influence the susceptibility of polymer bonded explosives (PBXs) to accidental initiation. Numerous Molecular Dynamics (MD) simulations of PBXs using the COMPASS force field have been reported in recent years, where the validity of the force field in modeling the solid EM fill has been judged solely on its ability to reproduce lattice parameters, which is an insufficient metric. Performance of the COMPASS force field in modeling EMs and the polymeric binder has been assessed by calculating structural, thermal, and mechanical properties, where only fair agreement with experimental data is obtained. We performed MD simulations using the COMPASS force field for the polymer binder hydroxyl-terminated polybutadiene and five EMs: cyclotrimethylenetrinitramine, 1,3,5,7-tetranitro-1,3,5,7-tetra-azacyclo-octane, 2,4,6,8,10,12-hexantirohexaazazisowurzitane, 2,4,6-trinitro-1,3,5-benzenetriamine, and pentaerythritol tetranitate. Predicted EM crystallographic and molecular structural parameters, as well as calculated properties for the binder will be compared with experimental results for different simulation conditions. We also present novel simulation protocols, which improve agreement between experimental and computation results thus leading to the accurate modeling of PBXs.
Towards accurate observation and modelling of Antarctic glacial isostatic adjustment
NASA Astrophysics Data System (ADS)
King, M.
2012-04-01
The response of the solid Earth to glacial mass changes, known as glacial isostatic adjustment (GIA), has received renewed attention in the recent decade thanks to the Gravity Recovery and Climate Experiment (GRACE) satellite mission. GRACE measures Earth's gravity field every 30 days, but cannot partition surface mass changes, such as present-day cryospheric or hydrological change, from changes within the solid Earth, notably due to GIA. If GIA cannot be accurately modelled in a particular region the accuracy of GRACE estimates of ice mass balance for that region is compromised. This lecture will focus on Antarctica, where models of GIA are hugely uncertain due to weak constraints on ice loading history and Earth structure. Over the last years, however, there has been a step-change in our ability to measure GIA uplift with the Global Positioning System (GPS), including widespread deployments of permanent GPS receivers as part of the International Polar Year (IPY) POLENET project. I will particularly focus on the Antarctic GPS velocity field and the confounding effect of elastic rebound due to present-day ice mass changes, and then describe the construction and calibration of a new Antarctic GIA model for application to GRACE data, as well as highlighting areas where further critical developments are required.
NASA Astrophysics Data System (ADS)
Ciudad, David
2016-04-01
Angelos Michaelides, Professor in Theoretical Chemistry at University College London (UCL) and co-director of the Thomas Young Centre (TYC), explains to Nature Materials the challenges in materials modelling and the objectives of the TYC.
NASA Technical Reports Server (NTRS)
Meister, Jeffrey P.
1987-01-01
The Mechanics of Materials Model (MOMM) is a three-dimensional inelastic structural analysis code for use as an early design stage tool for hot section components. MOMM is a stiffness method finite element code that uses a network of beams to characterize component behavior. The MOMM contains three material models to account for inelastic material behavior. These include the simplified material model, which assumes a bilinear stress-strain response; the state-of-the-art model, which utilizes the classical elastic-plastic-creep strain decomposition; and Walker's viscoplastic model, which accounts for the interaction between creep and plasticity that occurs under cyclic loading conditions.
Kim, Sangwoo; Choi, Seongdae; Oh, Eunho; Byun, Junghwan; Kim, Hyunjong; Lee, Byeongmoon; Lee, Seunghwan; Hong, Yongtaek
2016-01-01
A percolation theory based on variation of conductive filler fraction has been widely used to explain the behavior of conductive composite materials under both small and large deformation conditions. However, it typically fails in properly analyzing the materials under the large deformation since the assumption may not be valid in such a case. Therefore, we proposed a new three-dimensional percolation theory by considering three key factors: nonlinear elasticity, precisely measured strain-dependent Poisson’s ratio, and strain-dependent percolation threshold. Digital image correlation (DIC) method was used to determine actual Poisson’s ratios at various strain levels, which were used to accurately estimate variation of conductive filler volume fraction under deformation. We also adopted strain-dependent percolation threshold caused by the filler re-location with deformation. When three key factors were considered, electrical performance change was accurately analyzed for composite materials with both isotropic and anisotropic mechanical properties. PMID:27694856
An accurate and simple quantum model for liquid water.
Paesani, Francesco; Zhang, Wei; Case, David A; Cheatham, Thomas E; Voth, Gregory A
2006-11-14
The path-integral molecular dynamics and centroid molecular dynamics methods have been applied to investigate the behavior of liquid water at ambient conditions starting from a recently developed simple point charge/flexible (SPC/Fw) model. Several quantum structural, thermodynamic, and dynamical properties have been computed and compared to the corresponding classical values, as well as to the available experimental data. The path-integral molecular dynamics simulations show that the inclusion of quantum effects results in a less structured liquid with a reduced amount of hydrogen bonding in comparison to its classical analog. The nuclear quantization also leads to a smaller dielectric constant and a larger diffusion coefficient relative to the corresponding classical values. Collective and single molecule time correlation functions show a faster decay than their classical counterparts. Good agreement with the experimental measurements in the low-frequency region is obtained for the quantum infrared spectrum, which also shows a higher intensity and a redshift relative to its classical analog. A modification of the original parametrization of the SPC/Fw model is suggested and tested in order to construct an accurate quantum model, called q-SPC/Fw, for liquid water. The quantum results for several thermodynamic and dynamical properties computed with the new model are shown to be in a significantly better agreement with the experimental data. Finally, a force-matching approach was applied to the q-SPC/Fw model to derive an effective quantum force field for liquid water in which the effects due to the nuclear quantization are explicitly distinguished from those due to the underlying molecular interactions. Thermodynamic and dynamical properties computed using standard classical simulations with this effective quantum potential are found in excellent agreement with those obtained from significantly more computationally demanding full centroid molecular dynamics
Personalized Orthodontic Accurate Tooth Arrangement System with Complete Teeth Model.
Cheng, Cheng; Cheng, Xiaosheng; Dai, Ning; Liu, Yi; Fan, Qilei; Hou, Yulin; Jiang, Xiaotong
2015-09-01
The accuracy, validity and lack of relation information between dental root and jaw in tooth arrangement are key problems in tooth arrangement technology. This paper aims to describe a newly developed virtual, personalized and accurate tooth arrangement system based on complete information about dental root and skull. Firstly, a feature constraint database of a 3D teeth model is established. Secondly, for computed simulation of tooth movement, the reference planes and lines are defined by the anatomical reference points. The matching mathematical model of teeth pattern and the principle of the specific pose transformation of rigid body are fully utilized. The relation of position between dental root and alveolar bone is considered during the design process. Finally, the relative pose relationships among various teeth are optimized using the object mover, and a personalized therapeutic schedule is formulated. Experimental results show that the virtual tooth arrangement system can arrange abnormal teeth very well and is sufficiently flexible. The relation of position between root and jaw is favorable. This newly developed system is characterized by high-speed processing and quantitative evaluation of the amount of 3D movement of an individual tooth.
NASA Astrophysics Data System (ADS)
Sun, Jianwei
The accuracy and computational efficiency of the widely used Kohn-Sham density functional theory (DFT) are limited by the approximation to its exchange-correlation energy Exc. The earliest local density approximation (LDA) overestimates the strengths of all bonds near equilibrium (even the vdW bonds). By adding the electron density gradient to model Exc, generalized gradient approximations (GGAs) generally soften the bonds to give robust and overall more accurate descriptions, except for the vdW interaction which is largely lost. Further improvement for covalent, ionic, and hydrogen bonds can be obtained by the computationally more expensive hybrid GGAs, which mix GGAs with the nonlocal exact exchange. Meta-GGAs are still semilocal in computation and thus efficient. Compared to GGAs, they add the kinetic energy density that enables them to recognize and accordingly treat different bonds, which no LDA or GGA can. We show here that the recently developed non-empirical strongly constrained and appropriately normed (SCAN) meta-GGA improves significantly over LDA and the standard Perdew-Burke-Ernzerhof GGA for geometries and energies of diversely-bonded materials (including covalent, metallic, ionic, hydrogen, and vdW bonds) at comparable efficiency. Often SCAN matches or improves upon the accuracy of a hybrid functional, at almost-GGA cost. This work has been supported by NSF under DMR-1305135 and CNS-09-58854, and by DOE BES EFRC CCDM under DE-SC0012575.
Material interactions with the low earth orbital environment Accurate reaction rate measurements
NASA Technical Reports Server (NTRS)
Visentine, J. T.; Leger, L. J.
1985-01-01
Interactions between spacecraft surfaces and atomic oxygen within the low earth orbital (LEO) environment have been observed and measured during Space Shuttle flights over the past 3 yr. The results of these experiments have demonstrated that interaction rates for many materials proposed for spacecraft applications are high and that protective coatings must be developed to enable long-lived operation of spacecraft structures in the LEO environment. A flight experiment discussed herein uses the Space Shuttle as an orbiting exposure laboratory to obtain accurate reaction rate measurements for materials typically used in spacecraft construction. An ion-neutral mass spectrometer, installed in the Orbiter cargo bay, will measure diurnal ambient oxygen densities while material samples are exposed at low altitude (222 km) to the orbital environment. From in situ atomic oxygen density information and postflight material recession measurements, accurate reaction rates can be derived to update the Space Station materials interaction data base. Additionally, gases evolved from a limited number of material surfaces subjected to direct oxygen impingement will be identified using the mass spectrometer. These measurements will aid in mechanistic definitions of chemical reactions which cause atom-surface interactions and in validating results of upcoming degradation studies conducted in ground-based neutral beam laboratories.
NASA Astrophysics Data System (ADS)
Parilla, Philip A.; Gross, Karl; Hurst, Katherine; Gennett, Thomas
2016-03-01
The ultimate goal of the hydrogen economy is the development of hydrogen storage systems that meet or exceed the US DOE's goals for onboard storage in hydrogen-powered vehicles. In order to develop new materials to meet these goals, it is extremely critical to accurately, uniformly and precisely measure materials' properties relevant to the specific goals. Without this assurance, such measurements are not reliable and, therefore, do not provide a benefit toward the work at hand. In particular, capacity measurements for hydrogen storage materials must be based on valid and accurate results to ensure proper identification of promising materials for further development. Volumetric capacity determinations are becoming increasingly important for identifying promising materials, yet there exists controversy on how such determinations are made and whether such determinations are valid due to differing methodologies to count the hydrogen content. These issues are discussed herein, and we show mathematically that capacity determinations can be made rigorously and unambiguously if the constituent volumes are well defined and measurable in practice. It is widely accepted that this occurs for excess capacity determinations and we show here that this can happen for the total capacity determination. Because the adsorption volume is undefined, the absolute capacity determination remains imprecise. Furthermore, we show that there is a direct relationship between determining the respective capacities and the calibration constants used for the manometric and gravimetric techniques. Several suggested volumetric capacity figure-of-merits are defined, discussed and reporting requirements recommended. Finally, an example is provided to illustrate these protocols and concepts.
Haney, Chad R.; Fan, Xiaobing; Parasca, Adrian D.; Karczmar, Gregory S.; Halpern, Howard J.; Pelizzari, Charles A.
2010-01-01
Custom disposable patient immobilization systems that conform to the patient’s body contours are commonly used to facilitate accurate repeated patient setup for imaging and treatment in radiation therapy. However, in small-animal imaging, immobilization is often overlooked or done in a way that is not conducive to reproducible positioning. This has a negative impact on the potential for accurate analysis of serial or multimodality imaging. We present the use of vinyl polysiloxane dental impression material for immobilization of mice for imaging. Four different materials were examined to identify any potential artifacts using magnetic resonance techniques. A water phantom placed inside the cast was used at 4.7 T with magnetic resonance imaging and showed no effect at the center of the image when compared with images without the cast. A negligible effect was seen near the ends of the coil. Each material had no detectable signal using electron paramagnetic resonance imaging at 9 mT. The use of dental material also greatly enhances the use of fiducial markers that can be embedded in the mold. Therefore, image registration is simplified as the immobilization of the animal and fiducials together helps in translating from one image coordinate system to another. PMID:20827425
3ARM: A Fast, Accurate Radiative Transfer Model for Use in Climate Models
NASA Technical Reports Server (NTRS)
Bergstrom, R. W.; Kinne, S.; Sokolik, I. N.; Toon, O. B.; Mlawer, E. J.; Clough, S. A.; Ackerman, T. P.; Mather, J.
1996-01-01
A new radiative transfer model combining the efforts of three groups of researchers is discussed. The model accurately computes radiative transfer in a inhomogeneous absorbing, scattering and emitting atmospheres. As an illustration of the model, results are shown for the effects of dust on the thermal radiation.
3ARM: A Fast, Accurate Radiative Transfer Model for use in Climate Models
NASA Technical Reports Server (NTRS)
Bergstrom, R. W.; Kinne, S.; Sokolik, I. N.; Toon, O. B.; Mlawer, E. J.; Clough, S. A.; Ackerman, T. P.; Mather, J.
1996-01-01
A new radiative transfer model combining the efforts of three groups of researchers is discussed. The model accurately computes radiative transfer in a inhomogeneous absorbing, scattering and emitting atmospheres. As an illustration of the model, results are shown for the effects of dust on the thermal radiation.
Towards more accurate numerical modeling of impedance based high frequency harmonic vibration
NASA Astrophysics Data System (ADS)
Lim, Yee Yan; Kiong Soh, Chee
2014-03-01
The application of smart materials in various fields of engineering has recently become increasingly popular. For instance, the high frequency based electromechanical impedance (EMI) technique employing smart piezoelectric materials is found to be versatile in structural health monitoring (SHM). Thus far, considerable efforts have been made to study and improve the technique. Various theoretical models of the EMI technique have been proposed in an attempt to better understand its behavior. So far, the three-dimensional (3D) coupled field finite element (FE) model has proved to be the most accurate. However, large discrepancies between the results of the FE model and experimental tests, especially in terms of the slope and magnitude of the admittance signatures, continue to exist and are yet to be resolved. This paper presents a series of parametric studies using the 3D coupled field finite element method (FEM) on all properties of materials involved in the lead zirconate titanate (PZT) structure interaction of the EMI technique, to investigate their effect on the admittance signatures acquired. FE model updating is then performed by adjusting the parameters to match the experimental results. One of the main reasons for the lower accuracy, especially in terms of magnitude and slope, of previous FE models is the difficulty in determining the damping related coefficients and the stiffness of the bonding layer. In this study, using the hysteretic damping model in place of Rayleigh damping, which is used by most researchers in this field, and updated bonding stiffness, an improved and more accurate FE model is achieved. The results of this paper are expected to be useful for future study of the subject area in terms of research and application, such as modeling, design and optimization.
2005-09-28
The Sandia Material Model Driver (MMD) software package allows users to run material models from a variety of different Finite Element Model (FEM) codes in a standalone fashion, independent of the host codes. The MMD software is designed to be run on a variety of different operating system platforms as a console application. Initial development efforts have resulted in a package that has been shown to be fast, convenient, and easy to use, with substantialmore » growth potential.« less
Use of Monocrystalline Silicon as Tool Material for Highly Accurate Blanking of Thin Metal Foils
Hildering, Sven; Engel, Ulf; Merklein, Marion
2011-05-04
The trend towards miniaturisation of metallic mass production components combined with increased component functionality is still unbroken. Manufacturing these components by forming and blanking offers economical and ecological advantages combined with the needed accuracy. The complexity of producing tools with geometries below 50 {mu}m by conventional manufacturing methods becomes disproportional higher. Expensive serial finishing operations are required to achieve an adequate surface roughness combined with accurate geometry details. A novel approach for producing such tools is the use of advanced etching technologies for monocrystalline silicon that are well-established in the microsystems technology. High-precision vertical geometries with a width down to 5 {mu}m are possible. The present study shows a novel concept using this potential for the blanking of thin copper foils with monocrystallline silicon as a tool material. A self-contained machine-tool with compact outer dimensions was designed to avoid tensile stresses in the brittle silicon punch by an accurate, careful alignment of the punch, die and metal foil. A microscopic analysis of the monocrystalline silicon punch shows appropriate properties regarding flank angle, edge geometry and surface quality for the blanking process. Using a monocrystalline silicon punch with a width of 70 {mu}m blanking experiments on as-rolled copper foils with a thickness of 20 {mu}m demonstrate the general applicability of this material for micro production processes.
Bornefalk, Hans; Persson, Mats; Danielsson, Mats
2015-03-01
Material basis decomposition in the sinogram domain requires accurate knowledge of the forward model in spectral computed tomography (CT). Misspecifications over a certain limit will result in biased estimates and make quantum limited (where statistical noise dominates) quantitative CT difficult. We present a method whereby users can determine the degree of allowed misspecification error in a spectral CT forward model and still have quantification errors that are limited by the inherent statistical uncertainty. For a particular silicon detector based spectral CT system, we conclude that threshold determination is the most critical factor and that the bin edges need to be known to within 0.15 keV in order to be able to perform quantum limited material basis decomposition. The method as such is general to all multibin systems.
Models in biology: 'accurate descriptions of our pathetic thinking'.
Gunawardena, Jeremy
2014-01-01
In this essay I will sketch some ideas for how to think about models in biology. I will begin by trying to dispel the myth that quantitative modeling is somehow foreign to biology. I will then point out the distinction between forward and reverse modeling and focus thereafter on the former. Instead of going into mathematical technicalities about different varieties of models, I will focus on their logical structure, in terms of assumptions and conclusions. A model is a logical machine for deducing the latter from the former. If the model is correct, then, if you believe its assumptions, you must, as a matter of logic, also believe its conclusions. This leads to consideration of the assumptions underlying models. If these are based on fundamental physical laws, then it may be reasonable to treat the model as 'predictive', in the sense that it is not subject to falsification and we can rely on its conclusions. However, at the molecular level, models are more often derived from phenomenology and guesswork. In this case, the model is a test of its assumptions and must be falsifiable. I will discuss three models from this perspective, each of which yields biological insights, and this will lead to some guidelines for prospective model builders. PMID:24886484
Clarifying types of uncertainty: when are models accurate, and uncertainties small?
Cox, Louis Anthony Tony
2011-10-01
Professor Aven has recently noted the importance of clarifying the meaning of terms such as "scientific uncertainty" for use in risk management and policy decisions, such as when to trigger application of the precautionary principle. This comment examines some fundamental conceptual challenges for efforts to define "accurate" models and "small" input uncertainties by showing that increasing uncertainty in model inputs may reduce uncertainty in model outputs; that even correct models with "small" input uncertainties need not yield accurate or useful predictions for quantities of interest in risk management (such as the duration of an epidemic); and that accurate predictive models need not be accurate causal models.
Monte Carlo modeling provides accurate calibration factors for radionuclide activity meters.
Zagni, F; Cicoria, G; Lucconi, G; Infantino, A; Lodi, F; Marengo, M
2014-12-01
Accurate determination of calibration factors for radionuclide activity meters is crucial for quantitative studies and in the optimization step of radiation protection, as these detectors are widespread in radiopharmacy and nuclear medicine facilities. In this work we developed the Monte Carlo model of a widely used activity meter, using the Geant4 simulation toolkit. More precisely the "PENELOPE" EM physics models were employed. The model was validated by means of several certified sources, traceable to primary activity standards, and other sources locally standardized with spectrometry measurements, plus other experimental tests. Great care was taken in order to accurately reproduce the geometrical details of the gas chamber and the activity sources, each of which is different in shape and enclosed in a unique container. Both relative calibration factors and ionization current obtained with simulations were compared against experimental measurements; further tests were carried out, such as the comparison of the relative response of the chamber for a source placed at different positions. The results showed a satisfactory level of accuracy in the energy range of interest, with the discrepancies lower than 4% for all the tested parameters. This shows that an accurate Monte Carlo modeling of this type of detector is feasible using the low-energy physics models embedded in Geant4. The obtained Monte Carlo model establishes a powerful tool for first instance determination of new calibration factors for non-standard radionuclides, for custom containers, when a reference source is not available. Moreover, the model provides an experimental setup for further research and optimization with regards to materials and geometrical details of the measuring setup, such as the ionization chamber itself or the containers configuration.
Highly accurate isotope measurements of surface material on planetary objects in situ
NASA Astrophysics Data System (ADS)
Riedo, Andreas; Neuland, Maike; Meyer, Stefan; Tulej, Marek; Wurz, Peter
2013-04-01
Studies of isotope variations in solar system objects are of particular interest and importance. Highly accurate isotope measurements provide insight into geochemical processes, constrain the time of formation of planetary material (crystallization ages) and can be robust tracers of pre-solar events and processes. A detailed understanding of the chronology of the early solar system and dating of planetary materials require precise and accurate measurements of isotope ratios, e.g. lead, and abundance of trace element. However, such measurements are extremely challenging and until now, they never have been attempted in space research. Our group designed a highly miniaturized and self-optimizing laser ablation time-of-flight mass spectrometer for space flight for sensitive and accurate measurements of the elemental and isotopic composition of extraterrestrial materials in situ. Current studies were performed by using UV radiation for ablation and ionization of sample material. High spatial resolution is achieved by focusing the laser beam to about Ø 20μm onto the sample surface. The instrument supports a dynamic range of at least 8 orders of magnitude and a mass resolution m/Δm of up to 800—900, measured at iron peak. We developed a measurement procedure, which will be discussed in detail, that allows for the first time to measure with the instrument the isotope distribution of elements, e.g. Ti, Pb, etc., with a measurement accuracy and precision in the per mill and sub per mill level, which is comparable to well-known and accepted measurement techniques, such as TIMS, SIMS and LA-ICP-MS. The present instrument performance offers together with the measurement procedure in situ measurements of 207Pb/206Pb ages with the accuracy for age in the range of tens of millions of years. Furthermore, and in contrast to other space instrumentation, our instrument can measure all elements present in the sample above 10 ppb concentration, which offers versatile applications
Accurate Model Selection of Relaxed Molecular Clocks in Bayesian Phylogenetics
Baele, Guy; Li, Wai Lok Sibon; Drummond, Alexei J.; Suchard, Marc A.; Lemey, Philippe
2013-01-01
Recent implementations of path sampling (PS) and stepping-stone sampling (SS) have been shown to outperform the harmonic mean estimator (HME) and a posterior simulation-based analog of Akaike’s information criterion through Markov chain Monte Carlo (AICM), in Bayesian model selection of demographic and molecular clock models. Almost simultaneously, a Bayesian model averaging approach was developed that avoids conditioning on a single model but averages over a set of relaxed clock models. This approach returns estimates of the posterior probability of each clock model through which one can estimate the Bayes factor in favor of the maximum a posteriori (MAP) clock model; however, this Bayes factor estimate may suffer when the posterior probability of the MAP model approaches 1. Here, we compare these two recent developments with the HME, stabilized/smoothed HME (sHME), and AICM, using both synthetic and empirical data. Our comparison shows reassuringly that MAP identification and its Bayes factor provide similar performance to PS and SS and that these approaches considerably outperform HME, sHME, and AICM in selecting the correct underlying clock model. We also illustrate the importance of using proper priors on a large set of empirical data sets. PMID:23090976
Accurate oscillator strengths for ultraviolet lines of Ar I - Implications for interstellar material
NASA Technical Reports Server (NTRS)
Federman, S. R.; Beideck, D. J.; Schectman, R. M.; York, D. G.
1992-01-01
Analysis of absorption from interstellar Ar I in lightly reddened lines of sight provides information on the warm and hot components of the interstellar medium near the sun. The details of the analysis are limited by the quality of the atomic data. Accurate oscillator strengths for the Ar I lines at 1048 and 1067 A and the astrophysical implications are presented. From lifetimes measured with beam-foil spectroscopy, an f-value for 1048 A of 0.257 +/- 0.013 is obtained. Through the use of a semiempirical formalism for treating singlet-triplet mixing, an oscillator strength of 0.064 +/- 0.003 is derived for 1067 A. Because of the accuracy of the results, the conclusions of York and colleagues from spectra taken with the Copernicus satellite are strengthened. In particular, for interstellar gas in the solar neighborhood, argon has a solar abundance, and the warm, neutral material is not pervasive.
Procedure for accurate fabrication of tissue compensators with high-density material
NASA Astrophysics Data System (ADS)
Mejaddem, Younes; Lax, Ingmar; Adakkai K, Shamsuddin
1997-02-01
An accurate method for producing compensating filters using high-density material (Cerrobend) is described. The procedure consists of two cutting steps in a Styrofoam block: (i) levelling a surface of the block to a reference level; (ii) depth-modulated milling of the levelled block in accordance with pre-calculated thickness profiles of the compensator. The calculated thickness (generated by a dose planning system) can be reproduced within acceptable accuracy. The desired compensator thickness manufactured according to this procedure is reproduced to within 0.1 mm, corresponding to a 0.5% change in dose at a beam quality of 6 MV. The results of our quality control checks performed with the technique of stylus profiling measurements show an accuracy of 0.04 mm in the milling process over an arbitrary profile along the milled-out Styrofoam block.
Towards an Accurate Performance Modeling of Parallel SparseFactorization
Grigori, Laura; Li, Xiaoye S.
2006-05-26
We present a performance model to analyze a parallel sparseLU factorization algorithm on modern cached-based, high-end parallelarchitectures. Our model characterizes the algorithmic behavior bytakingaccount the underlying processor speed, memory system performance, aswell as the interconnect speed. The model is validated using theSuperLU_DIST linear system solver, the sparse matrices from realapplications, and an IBM POWER3 parallel machine. Our modelingmethodology can be easily adapted to study performance of other types ofsparse factorizations, such as Cholesky or QR.
Quinci, Federico; Dressler, Matthew; Strickland, Anthony M; Limbert, Georges
2014-04-01
Considerable progress has been made in understanding implant wear and developing numerical models to predict wear for new orthopaedic devices. However any model of wear could be improved through a more accurate representation of the biomaterial mechanics, including time-varying dynamic and inelastic behaviour such as viscosity and plastic deformation. In particular, most computational models of wear of UHMWPE implement a time-invariant version of Archard's law that links the volume of worn material to the contact pressure between the metal implant and the polymeric tibial insert. During in-vivo conditions, however, the contact area is a time-varying quantity and is therefore dependent upon the dynamic deformation response of the material. From this observation one can conclude that creep deformations of UHMWPE may be very important to consider when conducting computational wear analyses, in stark contrast to what can be found in the literature. In this study, different numerical modelling techniques are compared with experimental creep testing on a unicondylar knee replacement system in a physiologically representative context. Linear elastic, plastic and time-varying visco-dynamic models are benchmarked using literature data to predict contact deformations, pressures and areas. The aim of this study is to elucidate the contributions of viscoelastic and plastic effects on these surface quantities. It is concluded that creep deformations have a significant effect on the contact pressure measured (experiment) and calculated (computational models) at the surface of the UHMWPE unicondylar insert. The use of a purely elastoplastic constitutive model for UHMWPE lead to compressive deformations of the insert which are much smaller than those predicted by a creep-capturing viscoelastic model (and those measured experimentally). This shows again the importance of including creep behaviour into a constitutive model in order to predict the right level of surface deformation
Quinci, Federico; Dressler, Matthew; Strickland, Anthony M; Limbert, Georges
2014-04-01
Considerable progress has been made in understanding implant wear and developing numerical models to predict wear for new orthopaedic devices. However any model of wear could be improved through a more accurate representation of the biomaterial mechanics, including time-varying dynamic and inelastic behaviour such as viscosity and plastic deformation. In particular, most computational models of wear of UHMWPE implement a time-invariant version of Archard's law that links the volume of worn material to the contact pressure between the metal implant and the polymeric tibial insert. During in-vivo conditions, however, the contact area is a time-varying quantity and is therefore dependent upon the dynamic deformation response of the material. From this observation one can conclude that creep deformations of UHMWPE may be very important to consider when conducting computational wear analyses, in stark contrast to what can be found in the literature. In this study, different numerical modelling techniques are compared with experimental creep testing on a unicondylar knee replacement system in a physiologically representative context. Linear elastic, plastic and time-varying visco-dynamic models are benchmarked using literature data to predict contact deformations, pressures and areas. The aim of this study is to elucidate the contributions of viscoelastic and plastic effects on these surface quantities. It is concluded that creep deformations have a significant effect on the contact pressure measured (experiment) and calculated (computational models) at the surface of the UHMWPE unicondylar insert. The use of a purely elastoplastic constitutive model for UHMWPE lead to compressive deformations of the insert which are much smaller than those predicted by a creep-capturing viscoelastic model (and those measured experimentally). This shows again the importance of including creep behaviour into a constitutive model in order to predict the right level of surface deformation
Accurate Low-mass Stellar Models of KOI-126
NASA Astrophysics Data System (ADS)
Feiden, Gregory A.; Chaboyer, Brian; Dotter, Aaron
2011-10-01
The recent discovery of an eclipsing hierarchical triple system with two low-mass stars in a close orbit (KOI-126) by Carter et al. appeared to reinforce the evidence that theoretical stellar evolution models are not able to reproduce the observational mass-radius relation for low-mass stars. We present a set of stellar models for the three stars in the KOI-126 system that show excellent agreement with the observed radii. This agreement appears to be due to the equation of state implemented by our code. A significant dispersion in the observed mass-radius relation for fully convective stars is demonstrated; indicative of the influence of physics currently not incorporated in standard stellar evolution models. We also predict apsidal motion constants for the two M dwarf companions. These values should be observationally determined to within 1% by the end of the Kepler mission.
Inflation model building with an accurate measure of e -folding
NASA Astrophysics Data System (ADS)
Chongchitnan, Sirichai
2016-08-01
It has become standard practice to take the logarithmic growth of the scale factor as a measure of the amount of inflation, despite the well-known fact that this is only an approximation for the true amount of inflation required to solve the horizon and flatness problems. The aim of this work is to show how this approximation can be completely avoided using an alternative framework for inflation model building. We show that using the inverse Hubble radius, H =a H , as the key dynamical parameter, the correct number of e -folding arises naturally as a measure of inflation. As an application, we present an interesting model in which the entire inflationary dynamics can be solved analytically and exactly, and, in special cases, reduces to the familiar class of power-law models.
A particle-tracking approach for accurate material derivative measurements with tomographic PIV
NASA Astrophysics Data System (ADS)
Novara, Matteo; Scarano, Fulvio
2013-08-01
The evaluation of the instantaneous 3D pressure field from tomographic PIV data relies on the accurate estimate of the fluid velocity material derivative, i.e., the velocity time rate of change following a given fluid element. To date, techniques that reconstruct the fluid parcel trajectory from a time sequence of 3D velocity fields obtained with Tomo-PIV have already been introduced. However, an accurate evaluation of the fluid element acceleration requires trajectory reconstruction over a relatively long observation time, which reduces random errors. On the other hand, simple integration and finite difference techniques suffer from increasing truncation errors when complex trajectories need to be reconstructed over a long time interval. In principle, particle-tracking velocimetry techniques (3D-PTV) enable the accurate reconstruction of single particle trajectories over a long observation time. Nevertheless, PTV can be reliably performed only at limited particle image number density due to errors caused by overlapping particles. The particle image density can be substantially increased by use of tomographic PIV. In the present study, a technique to combine the higher information density of tomographic PIV and the accurate trajectory reconstruction of PTV is proposed (Tomo-3D-PTV). The particle-tracking algorithm is applied to the tracers detected in the 3D domain obtained by tomographic reconstruction. The 3D particle information is highly sparse and intersection of trajectories is virtually impossible. As a result, ambiguities in the particle path identification over subsequent recordings are easily avoided. Polynomial fitting functions are introduced that describe the particle position in time with sequences based on several recordings, leading to the reduction in truncation errors for complex trajectories. Moreover, the polynomial regression approach provides a reduction in the random errors due to the particle position measurement. Finally, the acceleration
Magnetic field models of nine CP stars from "accurate" measurements
NASA Astrophysics Data System (ADS)
Glagolevskij, Yu. V.
2013-01-01
The dipole models of magnetic fields in nine CP stars are constructed based on the measurements of metal lines taken from the literature, and performed by the LSD method with an accuracy of 10-80 G. The model parameters are compared with the parameters obtained for the same stars from the hydrogen line measurements. For six out of nine stars the same type of structure was obtained. Some parameters, such as the field strength at the poles B p and the average surface magnetic field B s differ considerably in some stars due to differences in the amplitudes of phase dependences B e (Φ) and B s (Φ), obtained by different authors. It is noted that a significant increase in the measurement accuracy has little effect on the modelling of the large-scale structures of the field. By contrast, it is more important to construct the shape of the phase dependence based on a fairly large number of field measurements, evenly distributed by the rotation period phases. It is concluded that the Zeeman component measurement methods have a strong effect on the shape of the phase dependence, and that the measurements of the magnetic field based on the lines of hydrogen are more preferable for modelling the large-scale structures of the field.
Accurate first principles model potentials for intermolecular interactions.
Gordon, Mark S; Smith, Quentin A; Xu, Peng; Slipchenko, Lyudmila V
2013-01-01
The general effective fragment potential (EFP) method provides model potentials for any molecule that is derived from first principles, with no empirically fitted parameters. The EFP method has been interfaced with most currently used ab initio single-reference and multireference quantum mechanics (QM) methods, ranging from Hartree-Fock and coupled cluster theory to multireference perturbation theory. The most recent innovations in the EFP model have been to make the computationally expensive charge transfer term much more efficient and to interface the general EFP dispersion and exchange repulsion interactions with QM methods. Following a summary of the method and its implementation in generally available computer programs, these most recent new developments are discussed.
Kovler, K; Prilutskiy, Z; Antropov, S; Antropova, N; Bozhko, V; Alfassi, Z B; Lavi, N
2013-07-01
The current paper makes an attempt to check whether the scintillation NaI(Tl) detectors, in spite of their poor energy resolution, can determine accurately the content of NORM in building materials. The activity concentrations of natural radionuclides were measured using two types of detectors: (a) NaI(Tl) spectrometer equipped with the special software based on the matrix method of least squares, and (b) high-purity germanium spectrometer. Synthetic compositions with activity concentrations varying in a wide range, from 1/5 to 5 times median activity concentrations of the natural radionuclides available in the earth crust and the samples of popular building materials, such as concrete, pumice and gypsum, were tested, while the density of the tested samples changed in a wide range (from 860 up to 2,410 kg/m(3)). The results obtained in the NaI(Tl) system were similar to those obtained with the HPGe spectrometer, mostly within the uncertainty range. This comparison shows that scintillation spectrometers equipped with a special software aimed to compensate for the lower spectral resolution of NaI(Tl) detectors can be successfully used for the radiation control of mass construction products. PMID:23542118
Simulation model accurately estimates total dietary iodine intake.
Verkaik-Kloosterman, Janneke; van 't Veer, Pieter; Ocké, Marga C
2009-07-01
One problem with estimating iodine intake is the lack of detailed data about the discretionary use of iodized kitchen salt and iodization of industrially processed foods. To be able to take into account these uncertainties in estimating iodine intake, a simulation model combining deterministic and probabilistic techniques was developed. Data from the Dutch National Food Consumption Survey (1997-1998) and an update of the Food Composition database were used to simulate 3 different scenarios: Dutch iodine legislation until July 2008, Dutch iodine legislation after July 2008, and a potential future situation. Results from studies measuring iodine excretion during the former legislation are comparable with the iodine intakes estimated with our model. For both former and current legislation, iodine intake was adequate for a large part of the Dutch population, but some young children (<5%) were at risk of intakes that were too low. In the scenario of a potential future situation using lower salt iodine levels, the percentage of the Dutch population with intakes that were too low increased (almost 10% of young children). To keep iodine intakes adequate, salt iodine levels should not be decreased, unless many more foods will contain iodized salt. Our model should be useful in predicting the effects of food reformulation or fortification on habitual nutrient intakes.
Accurate numerical solutions for elastic-plastic models. [LMFBR
Schreyer, H. L.; Kulak, R. F.; Kramer, J. M.
1980-03-01
The accuracy of two integration algorithms is studied for the common engineering condition of a von Mises, isotropic hardening model under plane stress. Errors in stress predictions for given total strain increments are expressed with contour plots of two parameters: an angle in the pi plane and the difference between the exact and computed yield-surface radii. The two methods are the tangent-predictor/radial-return approach and the elastic-predictor/radial-corrector algorithm originally developed by Mendelson. The accuracy of a combined tangent-predictor/radial-corrector algorithm is also investigated.
NASA Astrophysics Data System (ADS)
Mead, A. J.; Peacock, J. A.; Heymans, C.; Joudaki, S.; Heavens, A. F.
2015-12-01
We present an optimized variant of the halo model, designed to produce accurate matter power spectra well into the non-linear regime for a wide range of cosmological models. To do this, we introduce physically motivated free parameters into the halo-model formalism and fit these to data from high-resolution N-body simulations. For a variety of Λ cold dark matter (ΛCDM) and wCDM models, the halo-model power is accurate to ≃ 5 per cent for k ≤ 10h Mpc-1 and z ≤ 2. An advantage of our new halo model is that it can be adapted to account for the effects of baryonic feedback on the power spectrum. We demonstrate this by fitting the halo model to power spectra from the OWLS (OverWhelmingly Large Simulations) hydrodynamical simulation suite via parameters that govern halo internal structure. We are able to fit all feedback models investigated at the 5 per cent level using only two free parameters, and we place limits on the range of these halo parameters for feedback models investigated by the OWLS simulations. Accurate predictions to high k are vital for weak-lensing surveys, and these halo parameters could be considered nuisance parameters to marginalize over in future analyses to mitigate uncertainty regarding the details of feedback. Finally, we investigate how lensing observables predicted by our model compare to those from simulations and from HALOFIT for a range of k-cuts and feedback models and quantify the angular scales at which these effects become important. Code to calculate power spectra from the model presented in this paper can be found at https://github.com/alexander-mead/hmcode.
Accurate Cold-Test Model of Helical TWT Slow-Wave Circuits
NASA Technical Reports Server (NTRS)
Kory, Carol L.; Dayton, James A., Jr.
1997-01-01
Recently, a method has been established to accurately calculate cold-test data for helical slow-wave structures using the three-dimensional electromagnetic computer code, MAFIA. Cold-test parameters have been calculated for several helical traveling-wave tube (TWT) slow-wave circuits possessing various support rod configurations, and results are presented here showing excellent agreement with experiment. The helical models include tape thickness, dielectric support shapes and material properties consistent with the actual circuits. The cold-test data from this helical model can be used as input into large-signal helical TWT interaction codes making it possible, for the first time, to design a complete TWT via computer simulation.
Accurate Cold-Test Model of Helical TWT Slow-Wave Circuits
NASA Technical Reports Server (NTRS)
Kory, Carol L.; Dayton, J. A., Jr.
1998-01-01
Recently, a method has been established to accurately calculate cold-test data for helical slow-wave structures using the three-dimensional (3-D) electromagnetic computer code, MAFIA. Cold-test parameters have been calculated for several helical traveling-wave tube (TWT) slow-wave circuits possessing various support rod configurations, and results are presented here showing excellent agreement with experiment. The helical models include tape thickness, dielectric support shapes and material properties consistent with the actual circuits. The cold-test data from this helical model can be used as input into large-signal helical TWT interaction codes making it possible, for the first time, to design a complete TWT via computer simulation.
Accurate Cold-Test Model of Helical TWT Slow-Wave Circuits
NASA Technical Reports Server (NTRS)
Kory, Carol L.; Dayton, James A., Jr.
1998-01-01
Recently, a method has been established to accurately calculate cold-test data for helical slow-wave structures using the three-dimensional (3-D) electromagnetic computer code, MAxwell's equations by the Finite Integration Algorithm (MAFIA). Cold-test parameters have been calculated for several helical traveLing-wave tube (TWT) slow-wave circuits possessing various support rod configurations, and results are presented here showing excellent agreement with experiment. The helical models include tape thickness, dielectric support shapes and material properties consistent with the actual circuits. The cold-test data from this helical model can be used as input into large-signal helical TWT interaction codes making It possible, for the first time, to design complete TWT via computer simulation.
Validation of an Accurate Three-Dimensional Helical Slow-Wave Circuit Model
NASA Technical Reports Server (NTRS)
Kory, Carol L.
1997-01-01
The helical slow-wave circuit embodies a helical coil of rectangular tape supported in a metal barrel by dielectric support rods. Although the helix slow-wave circuit remains the mainstay of the traveling-wave tube (TWT) industry because of its exceptionally wide bandwidth, a full helical circuit, without significant dimensional approximations, has not been successfully modeled until now. Numerous attempts have been made to analyze the helical slow-wave circuit so that the performance could be accurately predicted without actually building it, but because of its complex geometry, many geometrical approximations became necessary rendering the previous models inaccurate. In the course of this research it has been demonstrated that using the simulation code, MAFIA, the helical structure can be modeled with actual tape width and thickness, dielectric support rod geometry and materials. To demonstrate the accuracy of the MAFIA model, the cold-test parameters including dispersion, on-axis interaction impedance and attenuation have been calculated for several helical TWT slow-wave circuits with a variety of support rod geometries including rectangular and T-shaped rods, as well as various support rod materials including isotropic, anisotropic and partially metal coated dielectrics. Compared with experimentally measured results, the agreement is excellent. With the accuracy of the MAFIA helical model validated, the code was used to investigate several conventional geometric approximations in an attempt to obtain the most computationally efficient model. Several simplifications were made to a standard model including replacing the helical tape with filaments, and replacing rectangular support rods with shapes conforming to the cylindrical coordinate system with effective permittivity. The approximate models are compared with the standard model in terms of cold-test characteristics and computational time. The model was also used to determine the sensitivity of various
NASA Technical Reports Server (NTRS)
Visentine, James T.; Leger, Lubert J.
1987-01-01
To resolve uncertainties in estimated LEO atomic oxygen fluence and provide reaction product composition data for comparison to data obtained in ground-based simulation laboratories, a flight experiment has been proposed for the space shuttle which utilizes an ion-neutral mass spectrometer to obtain in-situ ambient density measurements and identify reaction products from modeled polymers exposed to the atomic oxygen environment. An overview of this experiment is presented and the methodology of calibrating the flight mass spectrometer in a neutral beam facility prior to its use on the space shuttle is established. The experiment, designated EOIM-3 (Evaluation of Oxygen Interactions with Materials, third series), will provide a reliable materials interaction data base for future spacecraft design and will furnish insight into the basic chemical mechanisms leading to atomic oxygen interactions with surfaces.
Fast and accurate analytical model to solve inverse problem in SHM using Lamb wave propagation
NASA Astrophysics Data System (ADS)
Poddar, Banibrata; Giurgiutiu, Victor
2016-04-01
Lamb wave propagation is at the center of attention of researchers for structural health monitoring of thin walled structures. This is due to the fact that Lamb wave modes are natural modes of wave propagation in these structures with long travel distances and without much attenuation. This brings the prospect of monitoring large structure with few sensors/actuators. However the problem of damage detection and identification is an "inverse problem" where we do not have the luxury to know the exact mathematical model of the system. On top of that the problem is more challenging due to the confounding factors of statistical variation of the material and geometric properties. Typically this problem may also be ill posed. Due to all these complexities the direct solution of the problem of damage detection and identification in SHM is impossible. Therefore an indirect method using the solution of the "forward problem" is popular for solving the "inverse problem". This requires a fast forward problem solver. Due to the complexities involved with the forward problem of scattering of Lamb waves from damages researchers rely primarily on numerical techniques such as FEM, BEM, etc. But these methods are slow and practically impossible to be used in structural health monitoring. We have developed a fast and accurate analytical forward problem solver for this purpose. This solver, CMEP (complex modes expansion and vector projection), can simulate scattering of Lamb waves from all types of damages in thin walled structures fast and accurately to assist the inverse problem solver.
Materials Analysis and Modeling of Underfill Materials.
Wyatt, Nicholas B; Chambers, Robert S.
2015-08-01
The thermal-mechanical properties of three potential underfill candidate materials for PBGA applications are characterized and reported. Two of the materials are a formulations developed at Sandia for underfill applications while the third is a commercial product that utilizes a snap-cure chemistry to drastically reduce cure time. Viscoelastic models were calibrated and fit using the property data collected for one of the Sandia formulated materials. Along with the thermal-mechanical analyses performed, a series of simple bi-material strip tests were conducted to comparatively analyze the relative effects of cure and thermal shrinkage amongst the materials under consideration. Finally, current knowledge gaps as well as questions arising from the present study are identified and a path forward presented.
Accurate mask model implementation in optical proximity correction model for 14-nm nodes and beyond
NASA Astrophysics Data System (ADS)
Zine El Abidine, Nacer; Sundermann, Frank; Yesilada, Emek; Farys, Vincent; Huguennet, Frederic; Armeanu, Ana-Maria; Bork, Ingo; Chomat, Michael; Buck, Peter; Schanen, Isabelle
2016-04-01
In a previous work, we demonstrated that the current optical proximity correction model assuming the mask pattern to be analogous to the designed data is no longer valid. An extreme case of line-end shortening shows a gap up to 10 nm difference (at mask level). For that reason, an accurate mask model has been calibrated for a 14-nm logic gate level. A model with a total RMS of 1.38 nm at mask level was obtained. Two-dimensional structures, such as line-end shortening and corner rounding, were well predicted using scanning electron microscopy pictures overlaid with simulated contours. The first part of this paper is dedicated to the implementation of our improved model in current flow. The improved model consists of a mask model capturing mask process and writing effects, and a standard optical and resist model addressing the litho exposure and development effects at wafer level. The second part will focus on results from the comparison of the two models, the new and the regular.
Accurate mask model implementation in OPC model for 14nm nodes and beyond
NASA Astrophysics Data System (ADS)
Zine El Abidine, Nacer; Sundermann, Frank; Yesilada, Emek; Farys, Vincent; Huguennet, Frederic; Armeanu, Ana-Maria; Bork, Ingo; Chomat, Michael; Buck, Peter; Schanen, Isabelle
2015-10-01
In a previous work [1] we demonstrated that current OPC model assuming the mask pattern to be analogous to the designed data is no longer valid. Indeed as depicted in figure 1, an extreme case of line-end shortening shows a gap up to 10 nm difference (at mask level). For that reason an accurate mask model, for a 14nm logic gate level has been calibrated. A model with a total RMS of 1.38nm at mask level was obtained. 2D structures such as line-end shortening and corner rounding were well predicted using SEM pictures overlaid with simulated contours. The first part of this paper is dedicated to the implementation of our improved model in current flow. The improved model consists of a mask model capturing mask process and writing effects and a standard optical and resist model addressing the litho exposure and development effects at wafer level. The second part will focus on results from the comparison of the two models, the new and the regular, as depicted in figure 2.
Efficient and accurate approach to modeling the microstructure and defect properties of LaCoO3
NASA Astrophysics Data System (ADS)
Buckeridge, J.; Taylor, F. H.; Catlow, C. R. A.
2016-04-01
Complex perovskite oxides are promising materials for cathode layers in solid oxide fuel cells. Such materials have intricate electronic, magnetic, and crystalline structures that prove challenging to model accurately. We analyze a wide range of standard density functional theory approaches to modeling a highly promising system, the perovskite LaCoO3, focusing on optimizing the Hubbard U parameter to treat the self-interaction of the B-site cation's d states, in order to determine the most appropriate method to study defect formation and the effect of spin on local structure. By calculating structural and electronic properties for different magnetic states we determine that U =4 eV for Co in LaCoO3 agrees best with available experiments. We demonstrate that the generalized gradient approximation (PBEsol +U ) is most appropriate for studying structure versus spin state, while the local density approximation (LDA +U ) is most appropriate for determining accurate energetics for defect properties.
MONA: An accurate two-phase well flow model based on phase slippage
Asheim, H.
1984-10-01
In two phase flow, holdup and pressure loss are related to interfacial slippage. A model based on the slippage concept has been developed and tested using production well data from Forties, the Ekofisk area, and flowline data from Prudhoe Bay. The model developed turned out considerably more accurate than the standard models used for comparison.
Accurate Modeling of the Terrestrial Gamma-Ray Background for Homeland Security Applications
Sandness, Gerald A.; Schweppe, John E.; Hensley, Walter K.; Borgardt, James D.; Mitchell, Allison L.
2009-10-24
Abstract–The Pacific Northwest National Laboratory has developed computer models to simulate the use of radiation portal monitors to screen vehicles and cargo for the presence of illicit radioactive material. The gamma radiation emitted by the vehicles or cargo containers must often be measured in the presence of a relatively large gamma-ray background mainly due to the presence of potassium, uranium, and thorium (and progeny isotopes) in the soil and surrounding building materials. This large background is often a significant limit to the detection sensitivity for items of interest and must be modeled accurately for analyzing homeland security situations. Calculations of the expected gamma-ray emission from a disk of soil and asphalt were made using the Monte Carlo transport code MCNP and were compared to measurements made at a seaport with a high-purity germanium detector. Analysis revealed that the energy spectrum of the measured background could not be reproduced unless the model included gamma rays coming from the ground out to distances of at least 300 m. The contribution from beyond about 50 m was primarily due to gamma rays that scattered in the air before entering the detectors rather than passing directly from the ground to the detectors. These skyshine gamma rays contribute tens of percent to the total gamma-ray spectrum, primarily at energies below a few hundred keV. The techniques that were developed to efficiently calculate the contributions from a large soil disk and a large air volume in a Monte Carlo simulation are described and the implications of skyshine in portal monitoring applications are discussed.
Creation of Anatomically Accurate Computer-Aided Design (CAD) Solid Models from Medical Images
NASA Technical Reports Server (NTRS)
Stewart, John E.; Graham, R. Scott; Samareh, Jamshid A.; Oberlander, Eric J.; Broaddus, William C.
1999-01-01
Most surgical instrumentation and implants used in the world today are designed with sophisticated Computer-Aided Design (CAD)/Computer-Aided Manufacturing (CAM) software. This software automates the mechanical development of a product from its conceptual design through manufacturing. CAD software also provides a means of manipulating solid models prior to Finite Element Modeling (FEM). Few surgical products are designed in conjunction with accurate CAD models of human anatomy because of the difficulty with which these models are created. We have developed a novel technique that creates anatomically accurate, patient specific CAD solids from medical images in a matter of minutes.
Leng, Wei; Ju, Lili; Gunzburger, Max; Price, Stephen; Ringler, Todd
2012-01-01
The numerical modeling of glacier and ice sheet evolution is a subject of growing interest, in part because of the potential for models to inform estimates of global sea level change. This paper focuses on the development of a numerical model that determines the velocity and pressure fields within an ice sheet. Our numerical model features a high-fidelity mathematical model involving the nonlinear Stokes system and combinations of no-sliding and sliding basal boundary conditions, high-order accurate finite element discretizations based on variable resolution grids, and highly scalable parallel solution strategies, all of which contribute to a numerical model that can achieve accurate velocity and pressure approximations in a highly efficient manner. We demonstrate the accuracy and efficiency of our model by analytical solution tests, established ice sheet benchmark experiments, and comparisons with other well-established ice sheet models.
Getting a Picture that Is Both Accurate and Stable: Situation Models and Epistemic Validation
ERIC Educational Resources Information Center
Schroeder, Sascha; Richter, Tobias; Hoever, Inga
2008-01-01
Text comprehension entails the construction of a situation model that prepares individuals for situated action. In order to meet this function, situation model representations are required to be both accurate and stable. We propose a framework according to which comprehenders rely on epistemic validation to prevent inaccurate information from…
Bayesian parameter estimation of a k-ε model for accurate jet-in-crossflow simulations
Ray, Jaideep; Lefantzi, Sophia; Arunajatesan, Srinivasan; Dechant, Lawrence
2016-05-31
Reynolds-averaged Navier–Stokes models are not very accurate for high-Reynolds-number compressible jet-in-crossflow interactions. The inaccuracy arises from the use of inappropriate model parameters and model-form errors in the Reynolds-averaged Navier–Stokes model. In this study, the hypothesis is pursued that Reynolds-averaged Navier–Stokes predictions can be significantly improved by using parameters inferred from experimental measurements of a supersonic jet interacting with a transonic crossflow.
Improving light propagation Monte Carlo simulations with accurate 3D modeling of skin tissue
Paquit, Vincent C; Price, Jeffery R; Meriaudeau, Fabrice; Tobin Jr, Kenneth William
2008-01-01
In this paper, we present a 3D light propagation model to simulate multispectral reflectance images of large skin surface areas. In particular, we aim to simulate more accurately the effects of various physiological properties of the skin in the case of subcutaneous vein imaging compared to existing models. Our method combines a Monte Carlo light propagation model, a realistic three-dimensional model of the skin using parametric surfaces and a vision system for data acquisition. We describe our model in detail, present results from the Monte Carlo modeling and compare our results with those obtained with a well established Monte Carlo model and with real skin reflectance images.
NASA Astrophysics Data System (ADS)
Allen, Kenneth W.; Scott, Mark M.; Reid, David R.; Bean, Jeffrey A.; Ellis, Jeremy D.; Morris, Andrew P.; Marsh, Jeramy M.
2016-05-01
In this work, we present a new X-band waveguide (WR90) measurement method that permits the broadband characterization of the complex permittivity for low dielectric loss tangent material specimens with improved accuracy. An electrically long polypropylene specimen that partially fills the cross-section is inserted into the waveguide and the transmitted scattering parameter (S21) is measured. The extraction method relies on computational electromagnetic simulations, coupled with a genetic algorithm, to match the experimental S21 measurement. The sensitivity of the technique to sample length was explored by simulating specimen lengths from 2.54 to 15.24 cm, in 2.54 cm increments. Analysis of our simulated data predicts the technique will have the sensitivity to measure loss tangent values on the order of 10-3 for materials such as polymers with relatively low real permittivity values. The ability to accurately characterize low-loss dielectric material specimens of polypropylene is demonstrated experimentally. The method was validated by excellent agreement with a free-space focused-beam system measurement of a polypropylene sheet. This technique provides the material measurement community with the ability to accurately extract material properties of low-loss material specimen over the entire X-band range. This technique could easily be extended to other frequency bands.
Allen, Kenneth W; Scott, Mark M; Reid, David R; Bean, Jeffrey A; Ellis, Jeremy D; Morris, Andrew P; Marsh, Jeramy M
2016-05-01
In this work, we present a new X-band waveguide (WR90) measurement method that permits the broadband characterization of the complex permittivity for low dielectric loss tangent material specimens with improved accuracy. An electrically long polypropylene specimen that partially fills the cross-section is inserted into the waveguide and the transmitted scattering parameter (S21) is measured. The extraction method relies on computational electromagnetic simulations, coupled with a genetic algorithm, to match the experimental S21 measurement. The sensitivity of the technique to sample length was explored by simulating specimen lengths from 2.54 to 15.24 cm, in 2.54 cm increments. Analysis of our simulated data predicts the technique will have the sensitivity to measure loss tangent values on the order of 10(-3) for materials such as polymers with relatively low real permittivity values. The ability to accurately characterize low-loss dielectric material specimens of polypropylene is demonstrated experimentally. The method was validated by excellent agreement with a free-space focused-beam system measurement of a polypropylene sheet. This technique provides the material measurement community with the ability to accurately extract material properties of low-loss material specimen over the entire X-band range. This technique could easily be extended to other frequency bands. PMID:27250447
Accurate FDTD modelling for dispersive media using rational function and particle swarm optimisation
NASA Astrophysics Data System (ADS)
Chung, Haejun; Ha, Sang-Gyu; Choi, Jaehoon; Jung, Kyung-Young
2015-07-01
This article presents an accurate finite-difference time domain (FDTD) dispersive modelling suitable for complex dispersive media. A quadratic complex rational function (QCRF) is used to characterise their dispersive relations. To obtain accurate coefficients of QCRF, in this work, we use an analytical approach and a particle swarm optimisation (PSO) simultaneously. In specific, an analytical approach is used to obtain the QCRF matrix-solving equation and PSO is applied to adjust a weighting function of this equation. Numerical examples are used to illustrate the validity of the proposed FDTD dispersion model.
Accurate modeling of high-repetition rate ultrashort pulse amplification in optical fibers
NASA Astrophysics Data System (ADS)
Lindberg, Robert; Zeil, Peter; Malmström, Mikael; Laurell, Fredrik; Pasiskevicius, Valdas
2016-10-01
A numerical model for amplification of ultrashort pulses with high repetition rates in fiber amplifiers is presented. The pulse propagation is modeled by jointly solving the steady-state rate equations and the generalized nonlinear Schrödinger equation, which allows accurate treatment of nonlinear and dispersive effects whilst considering arbitrary spatial and spectral gain dependencies. Comparison of data acquired by using the developed model and experimental results prove to be in good agreement.
Accurate modeling of high-repetition rate ultrashort pulse amplification in optical fibers
Lindberg, Robert; Zeil, Peter; Malmström, Mikael; Laurell, Fredrik; Pasiskevicius, Valdas
2016-01-01
A numerical model for amplification of ultrashort pulses with high repetition rates in fiber amplifiers is presented. The pulse propagation is modeled by jointly solving the steady-state rate equations and the generalized nonlinear Schrödinger equation, which allows accurate treatment of nonlinear and dispersive effects whilst considering arbitrary spatial and spectral gain dependencies. Comparison of data acquired by using the developed model and experimental results prove to be in good agreement. PMID:27713496
Accurate Monitoring Leads to Effective Control and Greater Learning of Patient Education Materials
ERIC Educational Resources Information Center
Rawson, Katherine A.; O'Neil, Rochelle; Dunlosky, John
2011-01-01
Effective management of chronic diseases (e.g., diabetes) can depend on the extent to which patients can learn and remember disease-relevant information. In two experiments, we explored a technique motivated by theories of self-regulated learning for improving people's learning of information relevant to managing a chronic disease. Materials were…
A Material Model for FE-Simulation of UD Composites
NASA Astrophysics Data System (ADS)
Fischer, Sebastian
2016-04-01
Composite materials are being increasingly used for industrial applications. CFRP is particularly suitable for lightweight construction due to its high specific stiffness and strength properties. Simulation methods are needed during the development process in order to reduce the effort for prototypes and testing. This is particularly important for CFRP, as the material is costly. For accurate simulations, a realistic material model is needed. In this paper, a material model for the simulation of UD-composites including non-linear material behaviour and damage is developed and implemented in Abaqus. The material model is validated by comparison with test results on a range of test specimens.
Built-in templates speed up process for making accurate models
NASA Technical Reports Server (NTRS)
1964-01-01
From accurate scale drawings of a model, photographic negatives of the cross sections are printed on thin sheets of aluminum. These cross-section images are cut out and mounted, and mahogany blocks placed between them. The wood can be worked down using the aluminum as a built-in template.
Material modeling and structural analysis with the microplane constitutive model
NASA Astrophysics Data System (ADS)
Brocca, Michele
memory alloys is shown to accurately reproduce the behavior observed experimentally in uniaxial and triaxial tests. Finally, the microplane model for cellular materials is successfully used to perform finite element analysis of failure of sandwich beams by core indentation.
Constitutive modeling for isotropic materials
NASA Technical Reports Server (NTRS)
Ramaswamy, V. G.; Vanstone, R. H.; Dame, L. T.; Laflen, J. H.
1984-01-01
The unified constitutive theories for application to typical isotropic cast nickel base supperalloys used for air-cooled turbine blades were evaluated. The specific modeling aspects evaluated were: uniaxial, monotonic, cyclic, creep, relaxation, multiaxial, notch, and thermomechanical behavior. Further development of the constitutive theories to model thermal history effects, refinement of the material test procedures, evaluation of coating effects, and verification of the models in an alternate material will be accomplished in a follow-on for this base program.
NASA Astrophysics Data System (ADS)
Kawate, Etsuo; Hanssen, Leonard M.; Kaplan, Simon G.; Datla, Raju V.
1998-10-01
This work surveys techniques to measure the absorption coefficient of low absorption materials. A laser calorimeter is being developed with a sensitivity goal of (1 +/- 0.2)X 10-5 cm-1 with one watt of laser power using a CO2 laser (9 (mu) m to 11 (mu) m), a CO laser (5 (mu) m to 8 (mu) m), a He-Ne laser (3.39 (mu) m), and a pumped OPO tunable laser (2 (mu) m to 4 (mu) m) in the infrared region. Much attention has been given to the requirements for high sensitivity and to sources of systematic error including stray light. Our laser calorimeter is capable of absolute electrical calibration. Preliminary results for the absorption coefficient of highly transparent potassium chloride (KCl) samples are reported.
Development of modified cable models to simulate accurate neuronal active behaviors.
Elbasiouny, Sherif M
2014-12-01
In large network and single three-dimensional (3-D) neuron simulations, high computing speed dictates using reduced cable models to simulate neuronal firing behaviors. However, these models are unwarranted under active conditions and lack accurate representation of dendritic active conductances that greatly shape neuronal firing. Here, realistic 3-D (R3D) models (which contain full anatomical details of dendrites) of spinal motoneurons were systematically compared with their reduced single unbranched cable (SUC, which reduces the dendrites to a single electrically equivalent cable) counterpart under passive and active conditions. The SUC models matched the R3D model's passive properties but failed to match key active properties, especially active behaviors originating from dendrites. For instance, persistent inward currents (PIC) hysteresis, frequency-current (FI) relationship secondary range slope, firing hysteresis, plateau potential partial deactivation, staircase currents, synaptic current transfer ratio, and regional FI relationships were not accurately reproduced by the SUC models. The dendritic morphology oversimplification and lack of dendritic active conductances spatial segregation in the SUC models caused significant underestimation of those behaviors. Next, SUC models were modified by adding key branching features in an attempt to restore their active behaviors. The addition of primary dendritic branching only partially restored some active behaviors, whereas the addition of secondary dendritic branching restored most behaviors. Importantly, the proposed modified models successfully replicated the active properties without sacrificing model simplicity, making them attractive candidates for running R3D single neuron and network simulations with accurate firing behaviors. The present results indicate that using reduced models to examine PIC behaviors in spinal motoneurons is unwarranted.
Fast, Accurate RF Propagation Modeling and Simulation Tool for Highly Cluttered Environments
Kuruganti, Phani Teja
2007-01-01
As network centric warfare and distributed operations paradigms unfold, there is a need for robust, fast wireless network deployment tools. These tools must take into consideration the terrain of the operating theater, and facilitate specific modeling of end to end network performance based on accurate RF propagation predictions. It is well known that empirical models can not provide accurate, site specific predictions of radio channel behavior. In this paper an event-driven wave propagation simulation is proposed as a computationally efficient technique for predicting critical propagation characteristics of RF signals in cluttered environments. Convincing validation and simulator performance studies confirm the suitability of this method for indoor and urban area RF channel modeling. By integrating our RF propagation prediction tool, RCSIM, with popular packetlevel network simulators, we are able to construct an end to end network analysis tool for wireless networks operated in built-up urban areas.
NASA Astrophysics Data System (ADS)
Rumple, Christopher; Krane, Michael; Richter, Joseph; Craven, Brent
2013-11-01
The mammalian nose is a multi-purpose organ that houses a convoluted airway labyrinth responsible for respiratory air conditioning, filtering of environmental contaminants, and chemical sensing. Because of the complexity of the nasal cavity, the anatomy and function of these upper airways remain poorly understood in most mammals. However, recent advances in high-resolution medical imaging, computational modeling, and experimental flow measurement techniques are now permitting the study of respiratory airflow and olfactory transport phenomena in anatomically-accurate reconstructions of the nasal cavity. Here, we focus on efforts to manufacture an anatomically-accurate transparent model for stereoscopic particle image velocimetry (SPIV) measurements. Challenges in the design and manufacture of an index-matched anatomical model are addressed. PIV measurements are presented, which are used to validate concurrent computational fluid dynamics (CFD) simulations of mammalian nasal airflow. Supported by the National Science Foundation.
Bai, O; Nakamura, M; Kanda, M; Nagamine, T; Shibasaki, H
2001-11-01
This study introduces a method for accurate identification of the waveform of the evoked potentials by decomposing the component responses. The decomposition was achieved by zero-pole modeling of the evoked potentials in the discrete cosine transform (DCT) domain. It was found that the DCT coefficients of a component response in the evoked potentials could be modeled sufficiently by a second order transfer function in the DCT domain. The decomposition of the component responses was approached by using partial expansion of the estimated model for the evoked potentials, and the effectiveness of the decomposition method was evaluated both qualitatively and quantitatively. Because of the overlap of the different component responses, the proposed method enables an accurate identification of the evoked potentials, which is useful for clinical and neurophysiological investigations.
NASA Astrophysics Data System (ADS)
Buda, Ioana-Gianina; Lane, Christopher; Barbiellini, Bernardo; Ruzsinszky, Adrienn; Sun, Jianwei; Perdew, John P.; Bansil, Arun
The exact ground-state properties of a material can be derived from the single-particle Kohn-Sham equations within the framework of the Density Functional Theory (DFT), provided the exact exchange-correlation potential is known. The simplest approximation is the local density approximation (LDA), but it usually leads to overbinding in molecules and solids. On the other hand, the generalized gradient approximation (GGA) introduces corrections that expand and soften bonds. The newly developed nonempirical SCAN (strongly-constrained and appropriately-normed) MetaGGA [Phys. Rev. Lett. 115, 036402] has been shown to be comparable in efficiency to LDA and GGA, and to significantly improve LDA and the Perdew-Burke-Ernzerhof version of the GGA for ground-state properties such as equilibrium geometry and lattice constants for a number of standard datasets for molecules and solids. Here we discuss the performance of SCAN MetaGGA for thin films and monolayers and demonstrate improvements of predicted ground-state properties. Examples include graphene, phosphorene and MoS2.
Nanoindentation cannot accurately predict the tensile strength of graphene or other 2D materials.
Han, Jihoon; Pugno, Nicola M; Ryu, Seunghwa
2015-10-14
Due to the difficulty of performing uniaxial tensile testing, the strengths of graphene and its grain boundaries have been measured in experiments by nanoindentation testing. From a series of molecular dynamics simulations, we find that the strength measured in uniaxial simulation and the strength estimated from the nanoindentation fracture force can differ significantly. Fracture in tensile loading occurs simultaneously with the onset of crack nucleation near 5-7 defects, while the graphene sheets often sustain the indentation loads after the crack initiation because the sharply concentrated stress near the tip does not give rise to enough driving force for further crack propagation. Due to the concentrated stress, strength estimation is sensitive to the indenter tip position along the grain boundaries. Also, it approaches the strength of pristine graphene if the tip is located slightly away from the grain boundary line. Our findings reveal the limitations of nanoindentation testing in quantifying the strength of graphene, and show that the loading-mode-specific failure mechanism must be taken into account in designing reliable devices from graphene and other technologically important 2D materials.
Accurate path integration in continuous attractor network models of grid cells.
Burak, Yoram; Fiete, Ila R
2009-02-01
Grid cells in the rat entorhinal cortex display strikingly regular firing responses to the animal's position in 2-D space and have been hypothesized to form the neural substrate for dead-reckoning. However, errors accumulate rapidly when velocity inputs are integrated in existing models of grid cell activity. To produce grid-cell-like responses, these models would require frequent resets triggered by external sensory cues. Such inadequacies, shared by various models, cast doubt on the dead-reckoning potential of the grid cell system. Here we focus on the question of accurate path integration, specifically in continuous attractor models of grid cell activity. We show, in contrast to previous models, that continuous attractor models can generate regular triangular grid responses, based on inputs that encode only the rat's velocity and heading direction. We consider the role of the network boundary in the integration performance of the network and show that both periodic and aperiodic networks are capable of accurate path integration, despite important differences in their attractor manifolds. We quantify the rate at which errors in the velocity integration accumulate as a function of network size and intrinsic noise within the network. With a plausible range of parameters and the inclusion of spike variability, our model networks can accurately integrate velocity inputs over a maximum of approximately 10-100 meters and approximately 1-10 minutes. These findings form a proof-of-concept that continuous attractor dynamics may underlie velocity integration in the dorsolateral medial entorhinal cortex. The simulations also generate pertinent upper bounds on the accuracy of integration that may be achieved by continuous attractor dynamics in the grid cell network. We suggest experiments to test the continuous attractor model and differentiate it from models in which single cells establish their responses independently of each other. PMID:19229307
Micromechanical modeling of advanced materials
Silling, S.A.; Taylor, P.A.; Wise, J.L.; Furnish, M.D.
1994-04-01
Funded as a laboratory-directed research and development (LDRD) project, the work reported here focuses on the development of a computational methodology to determine the dynamic response of heterogeneous solids on the basis of their composition and microstructural morphology. Using the solid dynamics wavecode CTH, material response is simulated on a scale sufficiently fine to explicitly represent the material`s microstructure. Conducting {open_quotes}numerical experiments{close_quotes} on this scale, the authors explore the influence that the microstructure exerts on the material`s overall response. These results are used in the development of constitutive models that take into account the effects of microstructure without explicit representation of its features. Applying this methodology to a glass-reinforced plastic (GRP) composite, the authors examined the influence of various aspects of the composite`s microstructure on its response in a loading regime typical of impact and penetration. As a prerequisite to the microscale modeling effort, they conducted extensive materials testing on the constituents, S-2 glass and epoxy resin (UF-3283), obtaining the first Hugoniot and spall data for these materials. The results of this work are used in the development of constitutive models for GRP materials in transient-dynamics computer wavecodes.
Can phenological models predict tree phenology accurately under climate change conditions?
NASA Astrophysics Data System (ADS)
Chuine, Isabelle; Bonhomme, Marc; Legave, Jean Michel; García de Cortázar-Atauri, Inaki; Charrier, Guillaume; Lacointe, André; Améglio, Thierry
2014-05-01
The onset of the growing season of trees has been globally earlier by 2.3 days/decade during the last 50 years because of global warming and this trend is predicted to continue according to climate forecast. The effect of temperature on plant phenology is however not linear because temperature has a dual effect on bud development. On one hand, low temperatures are necessary to break bud dormancy, and on the other hand higher temperatures are necessary to promote bud cells growth afterwards. Increasing phenological changes in temperate woody species have strong impacts on forest trees distribution and productivity, as well as crops cultivation areas. Accurate predictions of trees phenology are therefore a prerequisite to understand and foresee the impacts of climate change on forests and agrosystems. Different process-based models have been developed in the last two decades to predict the date of budburst or flowering of woody species. They are two main families: (1) one-phase models which consider only the ecodormancy phase and make the assumption that endodormancy is always broken before adequate climatic conditions for cell growth occur; and (2) two-phase models which consider both the endodormancy and ecodormancy phases and predict a date of dormancy break which varies from year to year. So far, one-phase models have been able to predict accurately tree bud break and flowering under historical climate. However, because they do not consider what happens prior to ecodormancy, and especially the possible negative effect of winter temperature warming on dormancy break, it seems unlikely that they can provide accurate predictions in future climate conditions. It is indeed well known that a lack of low temperature results in abnormal pattern of bud break and development in temperate fruit trees. An accurate modelling of the dormancy break date has thus become a major issue in phenology modelling. Two-phases phenological models predict that global warming should delay
Stochastic multiscale modeling of polycrystalline materials
NASA Astrophysics Data System (ADS)
Wen, Bin
Mechanical properties of engineering materials are sensitive to the underlying random microstructure. Quantification of mechanical property variability induced by microstructure variation is essential for the prediction of extreme properties and microstructure-sensitive design of materials. Recent advances in high throughput characterization of polycrystalline microstructures have resulted in huge data sets of microstructural descriptors and image snapshots. To utilize these large scale experimental data for computing the resulting variability of macroscopic properties, appropriate mathematical representation of microstructures is needed. By exploring the space containing all admissible microstructures that are statistically similar to the available data, one can estimate the distribution/envelope of possible properties by employing efficient stochastic simulation methodologies along with robust physics-based deterministic simulators. The focus of this thesis is on the construction of low-dimensional representations of random microstructures and the development of efficient physics-based simulators for polycrystalline materials. By adopting appropriate stochastic methods, such as Monte Carlo and Adaptive Sparse Grid Collocation methods, the variability of microstructure-sensitive properties of polycrystalline materials is investigated. The primary outcomes of this thesis include: (1) Development of data-driven reduced-order representations of microstructure variations to construct the admissible space of random polycrystalline microstructures. (2) Development of accurate and efficient physics-based simulators for the estimation of material properties based on mesoscale microstructures. (3) Investigating property variability of polycrystalline materials using efficient stochastic simulation methods in combination with the above two developments. The uncertainty quantification framework developed in this work integrates information science and materials science, and
Seth A Veitzer
2008-10-21
Effects of stray electrons are a main factor limiting performance of many accelerators. Because heavy-ion fusion (HIF) accelerators will operate in regimes of higher current and with walls much closer to the beam than accelerators operating today, stray electrons might have a large, detrimental effect on the performance of an HIF accelerator. A primary source of stray electrons is electrons generated when halo ions strike the beam pipe walls. There is some research on these types of secondary electrons for the HIF community to draw upon, but this work is missing one crucial ingredient: the effect of grazing incidence. The overall goal of this project was to develop the numerical tools necessary to accurately model the effect of grazing incidence on the behavior of halo ions in a HIF accelerator, and further, to provide accurate models of heavy ion stopping powers with applications to ICF, WDM, and HEDP experiments.
Oksel, Ceyda; Winkler, David A; Ma, Cai Y; Wilkins, Terry; Wang, Xue Z
2016-09-01
The number of engineered nanomaterials (ENMs) being exploited commercially is growing rapidly, due to the novel properties they exhibit. Clearly, it is important to understand and minimize any risks to health or the environment posed by the presence of ENMs. Data-driven models that decode the relationships between the biological activities of ENMs and their physicochemical characteristics provide an attractive means of maximizing the value of scarce and expensive experimental data. Although such structure-activity relationship (SAR) methods have become very useful tools for modelling nanotoxicity endpoints (nanoSAR), they have limited robustness and predictivity and, most importantly, interpretation of the models they generate is often very difficult. New computational modelling tools or new ways of using existing tools are required to model the relatively sparse and sometimes lower quality data on the biological effects of ENMs. The most commonly used SAR modelling methods work best with large datasets, are not particularly good at feature selection, can be relatively opaque to interpretation, and may not account for nonlinearity in the structure-property relationships. To overcome these limitations, we describe the application of a novel algorithm, a genetic programming-based decision tree construction tool (GPTree) to nanoSAR modelling. We demonstrate the use of GPTree in the construction of accurate and interpretable nanoSAR models by applying it to four diverse literature datasets. We describe the algorithm and compare model results across the four studies. We show that GPTree generates models with accuracies equivalent to or superior to those of prior modelling studies on the same datasets. GPTree is a robust, automatic method for generation of accurate nanoSAR models with important advantages that it works with small datasets, automatically selects descriptors, and provides significantly improved interpretability of models.
Accurate and efficient halo-based galaxy clustering modelling with simulations
NASA Astrophysics Data System (ADS)
Zheng, Zheng; Guo, Hong
2016-06-01
Small- and intermediate-scale galaxy clustering can be used to establish the galaxy-halo connection to study galaxy formation and evolution and to tighten constraints on cosmological parameters. With the increasing precision of galaxy clustering measurements from ongoing and forthcoming large galaxy surveys, accurate models are required to interpret the data and extract relevant information. We introduce a method based on high-resolution N-body simulations to accurately and efficiently model the galaxy two-point correlation functions (2PCFs) in projected and redshift spaces. The basic idea is to tabulate all information of haloes in the simulations necessary for computing the galaxy 2PCFs within the framework of halo occupation distribution or conditional luminosity function. It is equivalent to populating galaxies to dark matter haloes and using the mock 2PCF measurements as the model predictions. Besides the accurate 2PCF calculations, the method is also fast and therefore enables an efficient exploration of the parameter space. As an example of the method, we decompose the redshift-space galaxy 2PCF into different components based on the type of galaxy pairs and show the redshift-space distortion effect in each component. The generalizations and limitations of the method are discussed.
Li, Rui; Ye, Hongfei; Zhang, Weisheng; Ma, Guojun; Su, Yewang
2015-10-29
Spring constant calibration of the atomic force microscope (AFM) cantilever is of fundamental importance for quantifying the force between the AFM cantilever tip and the sample. The calibration within the framework of thin plate theory undoubtedly has a higher accuracy and broader scope than that within the well-established beam theory. However, thin plate theory-based accurate analytic determination of the constant has been perceived as an extremely difficult issue. In this paper, we implement the thin plate theory-based analytic modeling for the static behavior of rectangular AFM cantilevers, which reveals that the three-dimensional effect and Poisson effect play important roles in accurate determination of the spring constants. A quantitative scaling law is found that the normalized spring constant depends only on the Poisson's ratio, normalized dimension and normalized load coordinate. Both the literature and our refined finite element model validate the present results. The developed model is expected to serve as the benchmark for accurate calibration of rectangular AFM cantilevers.
Li, Rui; Ye, Hongfei; Zhang, Weisheng; Ma, Guojun; Su, Yewang
2015-01-01
Spring constant calibration of the atomic force microscope (AFM) cantilever is of fundamental importance for quantifying the force between the AFM cantilever tip and the sample. The calibration within the framework of thin plate theory undoubtedly has a higher accuracy and broader scope than that within the well-established beam theory. However, thin plate theory-based accurate analytic determination of the constant has been perceived as an extremely difficult issue. In this paper, we implement the thin plate theory-based analytic modeling for the static behavior of rectangular AFM cantilevers, which reveals that the three-dimensional effect and Poisson effect play important roles in accurate determination of the spring constants. A quantitative scaling law is found that the normalized spring constant depends only on the Poisson’s ratio, normalized dimension and normalized load coordinate. Both the literature and our refined finite element model validate the present results. The developed model is expected to serve as the benchmark for accurate calibration of rectangular AFM cantilevers. PMID:26510769
Chuine, Isabelle; Bonhomme, Marc; Legave, Jean-Michel; García de Cortázar-Atauri, Iñaki; Charrier, Guillaume; Lacointe, André; Améglio, Thierry
2016-10-01
The onset of the growing season of trees has been earlier by 2.3 days per decade during the last 40 years in temperate Europe because of global warming. The effect of temperature on plant phenology is, however, not linear because temperature has a dual effect on bud development. On one hand, low temperatures are necessary to break bud endodormancy, and, on the other hand, higher temperatures are necessary to promote bud cell growth afterward. Different process-based models have been developed in the last decades to predict the date of budbreak of woody species. They predict that global warming should delay or compromise endodormancy break at the species equatorward range limits leading to a delay or even impossibility to flower or set new leaves. These models are classically parameterized with flowering or budbreak dates only, with no information on the endodormancy break date because this information is very scarce. Here, we evaluated the efficiency of a set of phenological models to accurately predict the endodormancy break dates of three fruit trees. Our results show that models calibrated solely with budbreak dates usually do not accurately predict the endodormancy break date. Providing endodormancy break date for the model parameterization results in much more accurate prediction of this latter, with, however, a higher error than that on budbreak dates. Most importantly, we show that models not calibrated with endodormancy break dates can generate large discrepancies in forecasted budbreak dates when using climate scenarios as compared to models calibrated with endodormancy break dates. This discrepancy increases with mean annual temperature and is therefore the strongest after 2050 in the southernmost regions. Our results claim for the urgent need of massive measurements of endodormancy break dates in forest and fruit trees to yield more robust projections of phenological changes in a near future. PMID:27272707
5D model for accurate representation and visualization of dynamic cardiac structures
NASA Astrophysics Data System (ADS)
Lin, Wei-te; Robb, Richard A.
2000-05-01
Accurate cardiac modeling is challenging due to the intricate structure and complex contraction patterns of myocardial tissues. Fast imaging techniques can provide 4D structural information acquired as a sequence of 3D images throughout the cardiac cycle. To mode. The beating heart, we created a physics-based surface model that deforms between successive time point in the cardiac cycle. 3D images of canine hearts were acquired during one complete cardiac cycle using the DSR and the EBCT. The left ventricle of the first time point is reconstructed as a triangular mesh. A mass-spring physics-based deformable mode,, which can expand and shrink with local contraction and stretching forces distributed in an anatomically accurate simulation of cardiac motion, is applied to the initial mesh and allows the initial mesh to deform to fit the left ventricle in successive time increments of the sequence. The resulting 4D model can be interactively transformed and displayed with associated regional electrical activity mapped onto anatomic surfaces, producing a 5D model, which faithfully exhibits regional cardiac contraction and relaxation patterns over the entire heart. The model faithfully represents structural changes throughout the cardiac cycle. Such models provide the framework for minimizing the number of time points required to usefully depict regional motion of myocardium and allow quantitative assessment of regional myocardial motion. The electrical activation mapping provides spatial and temporal correlation within the cardiac cycle. In procedures which as intra-cardiac catheter ablation, visualization of the dynamic model can be used to accurately localize the foci of myocardial arrhythmias and guide positioning of catheters for optimal ablation.
Chuine, Isabelle; Bonhomme, Marc; Legave, Jean-Michel; García de Cortázar-Atauri, Iñaki; Charrier, Guillaume; Lacointe, André; Améglio, Thierry
2016-10-01
The onset of the growing season of trees has been earlier by 2.3 days per decade during the last 40 years in temperate Europe because of global warming. The effect of temperature on plant phenology is, however, not linear because temperature has a dual effect on bud development. On one hand, low temperatures are necessary to break bud endodormancy, and, on the other hand, higher temperatures are necessary to promote bud cell growth afterward. Different process-based models have been developed in the last decades to predict the date of budbreak of woody species. They predict that global warming should delay or compromise endodormancy break at the species equatorward range limits leading to a delay or even impossibility to flower or set new leaves. These models are classically parameterized with flowering or budbreak dates only, with no information on the endodormancy break date because this information is very scarce. Here, we evaluated the efficiency of a set of phenological models to accurately predict the endodormancy break dates of three fruit trees. Our results show that models calibrated solely with budbreak dates usually do not accurately predict the endodormancy break date. Providing endodormancy break date for the model parameterization results in much more accurate prediction of this latter, with, however, a higher error than that on budbreak dates. Most importantly, we show that models not calibrated with endodormancy break dates can generate large discrepancies in forecasted budbreak dates when using climate scenarios as compared to models calibrated with endodormancy break dates. This discrepancy increases with mean annual temperature and is therefore the strongest after 2050 in the southernmost regions. Our results claim for the urgent need of massive measurements of endodormancy break dates in forest and fruit trees to yield more robust projections of phenological changes in a near future.
Guggenheim, James A.; Bargigia, Ilaria; Farina, Andrea; Pifferi, Antonio; Dehghani, Hamid
2016-01-01
A novel straightforward, accessible and efficient approach is presented for performing hyperspectral time-domain diffuse optical spectroscopy to determine the optical properties of samples accurately using geometry specific models. To allow bulk parameter recovery from measured spectra, a set of libraries based on a numerical model of the domain being investigated is developed as opposed to the conventional approach of using an analytical semi-infinite slab approximation, which is known and shown to introduce boundary effects. Results demonstrate that the method improves the accuracy of derived spectrally varying optical properties over the use of the semi-infinite approximation. PMID:27699137
Accurate Analytic Results for the Steady State Distribution of the Eigen Model
NASA Astrophysics Data System (ADS)
Huang, Guan-Rong; Saakian, David B.; Hu, Chin-Kun
2016-04-01
Eigen model of molecular evolution is popular in studying complex biological and biomedical systems. Using the Hamilton-Jacobi equation method, we have calculated analytic equations for the steady state distribution of the Eigen model with a relative accuracy of O(1/N), where N is the length of genome. Our results can be applied for the case of small genome length N, as well as the cases where the direct numerics can not give accurate result, e.g., the tail of distribution.
Guggenheim, James A.; Bargigia, Ilaria; Farina, Andrea; Pifferi, Antonio; Dehghani, Hamid
2016-01-01
A novel straightforward, accessible and efficient approach is presented for performing hyperspectral time-domain diffuse optical spectroscopy to determine the optical properties of samples accurately using geometry specific models. To allow bulk parameter recovery from measured spectra, a set of libraries based on a numerical model of the domain being investigated is developed as opposed to the conventional approach of using an analytical semi-infinite slab approximation, which is known and shown to introduce boundary effects. Results demonstrate that the method improves the accuracy of derived spectrally varying optical properties over the use of the semi-infinite approximation.
Catastrophic models of materials destruction
NASA Astrophysics Data System (ADS)
Kupchishin, A. I.; Taipova, B. G.; Kupchishin, A. A.; Voronova, N. A.; Kirdyashkin, V. I.; Fursa, T. V.
2016-02-01
The effect of concentration and type of fillers on mechanical properties of composite material based on polyimide were studied. Polyethylene terephthalate (PET, polyester), polycarbonate (PCAR) and montmorillonite (MM) were used as the fillers. The samples were prepared by mechanically blending the polyimide-based lacquer solutions with different concentrations of the second component. The concentration of filler and its class, especially their internal structure and technology of synthesis determine features of physical and mechanical properties of obtained materials. Models of catastrophic failure of material satisfactorily describe the main features depending on tension ct from deformation e.
Constitutive modeling for isotropic materials
NASA Technical Reports Server (NTRS)
Chan, K. S.; Lindholm, U. S.; Bodner, S. R.
1988-01-01
The third and fourth years of a 4-year research program, part of the NASA HOST Program, are described. The program goals were: (1) to develop and validate unified constitutive models for isotropic materials, and (2) to demonstrate their usefulness for structural analysis of hot section components of gas turbine engines. The unified models selected for development and evaluation were those of Bodner-Partom and of Walker. The unified approach for elastic-viscoplastic constitutive equations is a viable method for representing and predicting material response characteristics in the range where strain rate and temperature dependent inelastic deformations are experienced. This conclusion is reached by extensive comparison of model calculations against the experimental results of a test program of two high temperature Ni-base alloys, B1900+Hf and Mar-M247, over a wide temperature range for a variety of deformation and thermal histories including uniaxial, multiaxial, and thermomechanical loading paths. The applicability of the Bodner-Partom and the Walker models for structural applications has been demonstrated by implementing these models into the MARC finite element code and by performing a number of analyses including thermomechanical histories on components of hot sections of gas turbine engines and benchmark notch tensile specimens. The results of the 4-year program have been published in four annual reports. The results of the base program are summarized in this report. The tasks covered include: (1) development of material test procedures, (2) thermal history effects, and (3) verification of the constitutive model for an alternative material.
Manz, Thomas A; Sholl, David S
2011-12-13
The partitioning of electron spin density among atoms in a material gives atomic spin moments (ASMs), which are important for understanding magnetic properties. We compare ASMs computed using different population analysis methods and introduce a method for computing density derived electrostatic and chemical (DDEC) ASMs. Bader and DDEC ASMs can be computed for periodic and nonperiodic materials with either collinear or noncollinear magnetism, while natural population analysis (NPA) ASMs can be computed for nonperiodic materials with collinear magnetism. Our results show Bader, DDEC, and (where applicable) NPA methods give similar ASMs, but different net atomic charges. Because they are optimized to reproduce both the magnetic field and the chemical states of atoms in a material, DDEC ASMs are especially suitable for constructing interaction potentials for atomistic simulations. We describe the computation of accurate ASMs for (a) a variety of systems using collinear and noncollinear spin DFT, (b) highly correlated materials (e.g., magnetite) using DFT+U, and (c) various spin states of ozone using coupled cluster expansions. The computed ASMs are in good agreement with available experimental results for a variety of periodic and nonperiodic materials. Examples considered include the antiferromagnetic metal organic framework Cu3(BTC)2, several ozone spin states, mono- and binuclear transition metal complexes, ferri- and ferro-magnetic solids (e.g., Fe3O4, Fe3Si), and simple molecular systems. We briefly discuss the theory of exchange-correlation functionals for studying noncollinear magnetism. A method for finding the ground state of systems with highly noncollinear magnetism is introduced. We use these methods to study the spin-orbit coupling potential energy surface of the single molecule magnet Fe4C40H52N4O12, which has highly noncollinear magnetism, and find that it contains unusual features that give a new interpretation to experimental data.
NASA Astrophysics Data System (ADS)
Mead, A. J.; Heymans, C.; Lombriser, L.; Peacock, J. A.; Steele, O. I.; Winther, H. A.
2016-06-01
We present an accurate non-linear matter power spectrum prediction scheme for a variety of extensions to the standard cosmological paradigm, which uses the tuned halo model previously developed in Mead et al. We consider dark energy models that are both minimally and non-minimally coupled, massive neutrinos and modified gravitational forces with chameleon and Vainshtein screening mechanisms. In all cases, we compare halo-model power spectra to measurements from high-resolution simulations. We show that the tuned halo-model method can predict the non-linear matter power spectrum measured from simulations of parametrized w(a) dark energy models at the few per cent level for k < 10 h Mpc-1, and we present theoretically motivated extensions to cover non-minimally coupled scalar fields, massive neutrinos and Vainshtein screened modified gravity models that result in few per cent accurate power spectra for k < 10 h Mpc-1. For chameleon screened models, we achieve only 10 per cent accuracy for the same range of scales. Finally, we use our halo model to investigate degeneracies between different extensions to the standard cosmological model, finding that the impact of baryonic feedback on the non-linear matter power spectrum can be considered independently of modified gravity or massive neutrino extensions. In contrast, considering the impact of modified gravity and massive neutrinos independently results in biased estimates of power at the level of 5 per cent at scales k > 0.5 h Mpc-1. An updated version of our publicly available HMCODE can be found at https://github.com/alexander-mead/hmcode.
NASA Astrophysics Data System (ADS)
Toyokuni, Genti; Takenaka, Hiroshi
2012-06-01
We propose a method for modeling global seismic wave propagation through an attenuative Earth model including the center. This method enables accurate and efficient computations since it is based on the 2.5-D approach, which solves wave equations only on a 2-D cross section of the whole Earth and can correctly model 3-D geometrical spreading. We extend a numerical scheme for the elastic waves in spherical coordinates using the finite-difference method (FDM), to solve the viscoelastodynamic equation. For computation of realistic seismic wave propagation, incorporation of anelastic attenuation is crucial. Since the nature of Earth material is both elastic solid and viscous fluid, we should solve stress-strain relations of viscoelastic material, including attenuative structures. These relations represent the stress as a convolution integral in time, which has had difficulty treating viscoelasticity in time-domain computation such as the FDM. However, we now have a method using so-called memory variables, invented in the 1980s, followed by improvements in Cartesian coordinates. Arbitrary values of the quality factor (Q) can be incorporated into the wave equation via an array of Zener bodies. We also introduce the multi-domain, an FD grid of several layers with different grid spacings, into our FDM scheme. This allows wider lateral grid spacings with depth, so as not to perturb the FD stability criterion around the Earth center. In addition, we propose a technique to avoid the singularity problem of the wave equation in spherical coordinates at the Earth center. We develop a scheme to calculate wavefield variables on this point, based on linear interpolation for the velocity-stress, staggered-grid FDM. This scheme is validated through a comparison of synthetic seismograms with those obtained by the Direct Solution Method for a spherically symmetric Earth model, showing excellent accuracy for our FDM scheme. As a numerical example, we apply the method to simulate seismic
NASA Astrophysics Data System (ADS)
Qiuyang, He; Yue, Xu; Feifei, Zhao
2013-10-01
An accurate and complete circuit simulation model for single-photon avalanche diodes (SPADs) is presented. The derived model is not only able to simulate the static DC and dynamic AC behaviors of an SPAD operating in Geiger-mode, but also can emulate the second breakdown and the forward bias behaviors. In particular, it considers important statistical effects, such as dark-counting and after-pulsing phenomena. The developed model is implemented using the Verilog-A description language and can be directly performed in commercial simulators such as Cadence Spectre. The Spectre simulation results give a very good agreement with the experimental results reported in the open literature. This model shows a high simulation accuracy and very fast simulation rate.
Accurate modeling of switched reluctance machine based on hybrid trained WNN
Song, Shoujun Ge, Lefei; Ma, Shaojie; Zhang, Man
2014-04-15
According to the strong nonlinear electromagnetic characteristics of switched reluctance machine (SRM), a novel accurate modeling method is proposed based on hybrid trained wavelet neural network (WNN) which combines improved genetic algorithm (GA) with gradient descent (GD) method to train the network. In the novel method, WNN is trained by GD method based on the initial weights obtained per improved GA optimization, and the global parallel searching capability of stochastic algorithm and local convergence speed of deterministic algorithm are combined to enhance the training accuracy, stability and speed. Based on the measured electromagnetic characteristics of a 3-phase 12/8-pole SRM, the nonlinear simulation model is built by hybrid trained WNN in Matlab. The phase current and mechanical characteristics from simulation under different working conditions meet well with those from experiments, which indicates the accuracy of the model for dynamic and static performance evaluation of SRM and verifies the effectiveness of the proposed modeling method.
Accurate modeling of switched reluctance machine based on hybrid trained WNN
NASA Astrophysics Data System (ADS)
Song, Shoujun; Ge, Lefei; Ma, Shaojie; Zhang, Man
2014-04-01
According to the strong nonlinear electromagnetic characteristics of switched reluctance machine (SRM), a novel accurate modeling method is proposed based on hybrid trained wavelet neural network (WNN) which combines improved genetic algorithm (GA) with gradient descent (GD) method to train the network. In the novel method, WNN is trained by GD method based on the initial weights obtained per improved GA optimization, and the global parallel searching capability of stochastic algorithm and local convergence speed of deterministic algorithm are combined to enhance the training accuracy, stability and speed. Based on the measured electromagnetic characteristics of a 3-phase 12/8-pole SRM, the nonlinear simulation model is built by hybrid trained WNN in Matlab. The phase current and mechanical characteristics from simulation under different working conditions meet well with those from experiments, which indicates the accuracy of the model for dynamic and static performance evaluation of SRM and verifies the effectiveness of the proposed modeling method.
An Accurate and Computationally Efficient Model for Membrane-Type Circular-Symmetric Micro-Hotplates
Khan, Usman; Falconi, Christian
2014-01-01
Ideally, the design of high-performance micro-hotplates would require a large number of simulations because of the existence of many important design parameters as well as the possibly crucial effects of both spread and drift. However, the computational cost of FEM simulations, which are the only available tool for accurately predicting the temperature in micro-hotplates, is very high. As a result, micro-hotplate designers generally have no effective simulation-tools for the optimization. In order to circumvent these issues, here, we propose a model for practical circular-symmetric micro-hot-plates which takes advantage of modified Bessel functions, computationally efficient matrix-approach for considering the relevant boundary conditions, Taylor linearization for modeling the Joule heating and radiation losses, and external-region-segmentation strategy in order to accurately take into account radiation losses in the entire micro-hotplate. The proposed model is almost as accurate as FEM simulations and two to three orders of magnitude more computationally efficient (e.g., 45 s versus more than 8 h). The residual errors, which are mainly associated to the undesired heating in the electrical contacts, are small (e.g., few degrees Celsius for an 800 °C operating temperature) and, for important analyses, almost constant. Therefore, we also introduce a computationally-easy single-FEM-compensation strategy in order to reduce the residual errors to about 1 °C. As illustrative examples of the power of our approach, we report the systematic investigation of a spread in the membrane thermal conductivity and of combined variations of both ambient and bulk temperatures. Our model enables a much faster characterization of micro-hotplates and, thus, a much more effective optimization prior to fabrication. PMID:24763214
Beyond Ellipse(s): Accurately Modelling the Isophotal Structure of Galaxies with ISOFIT and CMODEL
NASA Astrophysics Data System (ADS)
Ciambur, B. C.
2015-09-01
This work introduces a new fitting formalism for isophotes that enables more accurate modeling of galaxies with non-elliptical shapes, such as disk galaxies viewed edge-on or galaxies with X-shaped/peanut bulges. Within this scheme, the angular parameter that defines quasi-elliptical isophotes is transformed from the commonly used, but inappropriate, polar coordinate to the “eccentric anomaly.” This provides a superior description of deviations from ellipticity, better capturing the true isophotal shape. Furthermore, this makes it possible to accurately recover both the surface brightness profile, using the correct azimuthally averaged isophote, and the two-dimensional model of any galaxy: the hitherto ubiquitous, but artificial, cross-like features in residual images are completely removed. The formalism has been implemented into the Image Reduction and Analysis Facility tasks Ellipse and Bmodel to create the new tasks “Isofit,” and “Cmodel.” The new tools are demonstrated here with application to five galaxies, chosen to be representative case-studies for several areas where this technique makes it possible to gain new scientific insight. Specifically: properly quantifying boxy/disky isophotes via the fourth harmonic order in edge-on galaxies, quantifying X-shaped/peanut bulges, higher-order Fourier moments for modeling bars in disks, and complex isophote shapes. Higher order (n > 4) harmonics now become meaningful and may correlate with structural properties, as boxyness/diskyness is known to do. This work also illustrates how the accurate construction, and subtraction, of a model from a galaxy image facilitates the identification and recovery of over-lapping sources such as globular clusters and the optical counterparts of X-ray sources.
A multiscale red blood cell model with accurate mechanics, rheology, and dynamics.
Fedosov, Dmitry A; Caswell, Bruce; Karniadakis, George Em
2010-05-19
Red blood cells (RBCs) have highly deformable viscoelastic membranes exhibiting complex rheological response and rich hydrodynamic behavior governed by special elastic and bending properties and by the external/internal fluid and membrane viscosities. We present a multiscale RBC model that is able to predict RBC mechanics, rheology, and dynamics in agreement with experiments. Based on an analytic theory, the modeled membrane properties can be uniquely related to the experimentally established RBC macroscopic properties without any adjustment of parameters. The RBC linear and nonlinear elastic deformations match those obtained in optical-tweezers experiments. The rheological properties of the membrane are compared with those obtained in optical magnetic twisting cytometry, membrane thermal fluctuations, and creep followed by cell recovery. The dynamics of RBCs in shear and Poiseuille flows is tested against experiments and theoretical predictions, and the applicability of the latter is discussed. Our findings clearly indicate that a purely elastic model for the membrane cannot accurately represent the RBC's rheological properties and its dynamics, and therefore accurate modeling of a viscoelastic membrane is necessary.
A Multiscale Red Blood Cell Model with Accurate Mechanics, Rheology, and Dynamics
Fedosov, Dmitry A.; Caswell, Bruce; Karniadakis, George Em
2010-01-01
Abstract Red blood cells (RBCs) have highly deformable viscoelastic membranes exhibiting complex rheological response and rich hydrodynamic behavior governed by special elastic and bending properties and by the external/internal fluid and membrane viscosities. We present a multiscale RBC model that is able to predict RBC mechanics, rheology, and dynamics in agreement with experiments. Based on an analytic theory, the modeled membrane properties can be uniquely related to the experimentally established RBC macroscopic properties without any adjustment of parameters. The RBC linear and nonlinear elastic deformations match those obtained in optical-tweezers experiments. The rheological properties of the membrane are compared with those obtained in optical magnetic twisting cytometry, membrane thermal fluctuations, and creep followed by cell recovery. The dynamics of RBCs in shear and Poiseuille flows is tested against experiments and theoretical predictions, and the applicability of the latter is discussed. Our findings clearly indicate that a purely elastic model for the membrane cannot accurately represent the RBC's rheological properties and its dynamics, and therefore accurate modeling of a viscoelastic membrane is necessary. PMID:20483330
Beekhuizen, Johan; Kromhout, Hans; Bürgi, Alfred; Huss, Anke; Vermeulen, Roel
2015-01-01
The increase in mobile communication technology has led to concern about potential health effects of radio frequency electromagnetic fields (RF-EMFs) from mobile phone base stations. Different RF-EMF prediction models have been applied to assess population exposure to RF-EMF. Our study examines what input data are needed to accurately model RF-EMF, as detailed data are not always available for epidemiological studies. We used NISMap, a 3D radio wave propagation model, to test models with various levels of detail in building and antenna input data. The model outcomes were compared with outdoor measurements taken in Amsterdam, the Netherlands. Results showed good agreement between modelled and measured RF-EMF when 3D building data and basic antenna information (location, height, frequency and direction) were used: Spearman correlations were >0.6. Model performance was not sensitive to changes in building damping parameters. Antenna-specific information about down-tilt, type and output power did not significantly improve model performance compared with using average down-tilt and power values, or assuming one standard antenna type. We conclude that 3D radio wave propagation modelling is a feasible approach to predict outdoor RF-EMF levels for ranking exposure levels in epidemiological studies, when 3D building data and information on the antenna height, frequency, location and direction are available.
Beekhuizen, Johan; Kromhout, Hans; Bürgi, Alfred; Huss, Anke; Vermeulen, Roel
2015-01-01
The increase in mobile communication technology has led to concern about potential health effects of radio frequency electromagnetic fields (RF-EMFs) from mobile phone base stations. Different RF-EMF prediction models have been applied to assess population exposure to RF-EMF. Our study examines what input data are needed to accurately model RF-EMF, as detailed data are not always available for epidemiological studies. We used NISMap, a 3D radio wave propagation model, to test models with various levels of detail in building and antenna input data. The model outcomes were compared with outdoor measurements taken in Amsterdam, the Netherlands. Results showed good agreement between modelled and measured RF-EMF when 3D building data and basic antenna information (location, height, frequency and direction) were used: Spearman correlations were >0.6. Model performance was not sensitive to changes in building damping parameters. Antenna-specific information about down-tilt, type and output power did not significantly improve model performance compared with using average down-tilt and power values, or assuming one standard antenna type. We conclude that 3D radio wave propagation modelling is a feasible approach to predict outdoor RF-EMF levels for ranking exposure levels in epidemiological studies, when 3D building data and information on the antenna height, frequency, location and direction are available. PMID:24472756
Mason, Philip E; Wernersson, Erik; Jungwirth, Pavel
2012-07-19
The carbonate ion plays a central role in the biochemical formation of the shells of aquatic life, which is an important path for carbon dioxide sequestration. Given the vital role of carbonate in this and other contexts, it is imperative to develop accurate models for such a high charge density ion. As a divalent ion, carbonate has a strong polarizing effect on surrounding water molecules. This raises the question whether it is possible to describe accurately such systems without including polarization. It has recently been suggested the lack of electronic polarization in nonpolarizable water models can be effectively compensated by introducing an electronic dielectric continuum, which is with respect to the forces between atoms equivalent to rescaling the ionic charges. Given how widely nonpolarizable models are used to model electrolyte solutions, establishing the experimental validity of this suggestion is imperative. Here, we examine a stringent test for such models: a comparison of the difference of the neutron scattering structure factors of K2CO3 vs KNO3 solutions and that predicted by molecular dynamics simulations for various models of the same systems. We compare standard nonpolarizable simulations in SPC/E water to analogous simulations with effective ion charges, as well as simulations in explicitly polarizable POL3 water (which, however, has only about half the experimental polarizability). It is found that the simulation with rescaled charges is in a very good agreement with the experimental data, which is significantly better than for the nonpolarizable simulation and even better than for the explicitly polarizable POL3 model.
Accurate verification of the conserved-vector-current and standard-model predictions
Sirlin, A.; Zucchini, R.
1986-10-20
An approximate analytic calculation of O(Z..cap alpha../sup 2/) corrections to Fermi decays is presented. When the analysis of Koslowsky et al. is modified to take into account the new results, it is found that each of the eight accurately studied scrFt values differs from the average by approx. <1sigma, thus significantly improving the comparison of experiments with conserved-vector-current predictions. The new scrFt values are lower than before, which also brings experiments into very good agreement with the three-generation standard model, at the level of its quantum corrections.
NASA Astrophysics Data System (ADS)
Rumple, C.; Richter, J.; Craven, B. A.; Krane, M.
2012-11-01
A summary of the research being carried out by our multidisciplinary team to better understand the form and function of the nose in different mammalian species that include humans, carnivores, ungulates, rodents, and marine animals will be presented. The mammalian nose houses a convoluted airway labyrinth, where two hallmark features of mammals occur, endothermy and olfaction. Because of the complexity of the nasal cavity, the anatomy and function of these upper airways remain poorly understood in most mammals. However, recent advances in high-resolution medical imaging, computational modeling, and experimental flow measurement techniques are now permitting the study of airflow and respiratory and olfactory transport phenomena in anatomically-accurate reconstructions of the nasal cavity. Here, we focus on efforts to manufacture transparent, anatomically-accurate models for stereo particle image velocimetry (SPIV) measurements of nasal airflow. Challenges in the design and manufacture of index-matched anatomical models are addressed and preliminary SPIV measurements are presented. Such measurements will constitute a validation database for concurrent computational fluid dynamics (CFD) simulations of mammalian respiration and olfaction. Supported by the National Science Foundation.
Double cluster heads model for secure and accurate data fusion in wireless sensor networks.
Fu, Jun-Song; Liu, Yun
2015-01-19
Secure and accurate data fusion is an important issue in wireless sensor networks (WSNs) and has been extensively researched in the literature. In this paper, by combining clustering techniques, reputation and trust systems, and data fusion algorithms, we propose a novel cluster-based data fusion model called Double Cluster Heads Model (DCHM) for secure and accurate data fusion in WSNs. Different from traditional clustering models in WSNs, two cluster heads are selected after clustering for each cluster based on the reputation and trust system and they perform data fusion independently of each other. Then, the results are sent to the base station where the dissimilarity coefficient is computed. If the dissimilarity coefficient of the two data fusion results exceeds the threshold preset by the users, the cluster heads will be added to blacklist, and the cluster heads must be reelected by the sensor nodes in a cluster. Meanwhile, feedback is sent from the base station to the reputation and trust system, which can help us to identify and delete the compromised sensor nodes in time. Through a series of extensive simulations, we found that the DCHM performed very well in data fusion security and accuracy.
NASA Astrophysics Data System (ADS)
Zhang, Shunli; Zhang, Dinghua; Gong, Hao; Ghasemalizadeh, Omid; Wang, Ge; Cao, Guohua
2014-11-01
Iterative algorithms, such as the algebraic reconstruction technique (ART), are popular for image reconstruction. For iterative reconstruction, the area integral model (AIM) is more accurate for better reconstruction quality than the line integral model (LIM). However, the computation of the system matrix for AIM is more complex and time-consuming than that for LIM. Here, we propose a fast and accurate method to compute the system matrix for AIM. First, we calculate the intersection of each boundary line of a narrow fan-beam with pixels in a recursive and efficient manner. Then, by grouping the beam-pixel intersection area into six types according to the slopes of the two boundary lines, we analytically compute the intersection area of the narrow fan-beam with the pixels in a simple algebraic fashion. Overall, experimental results show that our method is about three times faster than the Siddon algorithm and about two times faster than the distance-driven model (DDM) in computation of the system matrix. The reconstruction speed of our AIM-based ART is also faster than the LIM-based ART that uses the Siddon algorithm and DDM-based ART, for one iteration. The fast reconstruction speed of our method was accomplished without compromising the image quality.
Applying an accurate spherical model to gamma-ray burst afterglow observations
NASA Astrophysics Data System (ADS)
Leventis, K.; van der Horst, A. J.; van Eerten, H. J.; Wijers, R. A. M. J.
2013-05-01
We present results of model fits to afterglow data sets of GRB 970508, GRB 980703 and GRB 070125, characterized by long and broad-band coverage. The model assumes synchrotron radiation (including self-absorption) from a spherical adiabatic blast wave and consists of analytic flux prescriptions based on numerical results. For the first time it combines the accuracy of hydrodynamic simulations through different stages of the outflow dynamics with the flexibility of simple heuristic formulas. The prescriptions are especially geared towards accurate description of the dynamical transition of the outflow from relativistic to Newtonian velocities in an arbitrary power-law density environment. We show that the spherical model can accurately describe the data only in the case of GRB 970508, for which we find a circumburst medium density n ∝ r-2. We investigate in detail the implied spectra and physical parameters of that burst. For the microphysics we show evidence for equipartition between the fraction of energy density carried by relativistic electrons and magnetic field. We also find that for the blast wave to be adiabatic, the fraction of electrons accelerated at the shock has to be smaller than 1. We present best-fitting parameters for the afterglows of all three bursts, including uncertainties in the parameters of GRB 970508, and compare the inferred values to those obtained by different authors.
Materials Database Development for Ballistic Impact Modeling
NASA Technical Reports Server (NTRS)
Pereira, J. Michael
2007-01-01
A set of experimental data is being generated under the Fundamental Aeronautics Program Supersonics project to help create and validate accurate computational impact models of jet engine impact events. The data generated will include material property data generated at a range of different strain rates, from 1x10(exp -4)/sec to 5x10(exp 4)/sec, over a range of temperatures. In addition, carefully instrumented ballistic impact tests will be conducted on flat plates and curved structures to provide material and structural response information to help validate the computational models. The material property data and the ballistic impact data will be generated using materials from the same lot, as far as possible. It was found in preliminary testing that the surface finish of test specimens has an effect on measured high strain rate tension response of AL2024. Both the maximum stress and maximum elongation are greater on specimens with a smoother finish. This report gives an overview of the testing that is being conducted and presents results of preliminary testing of the surface finish study.
NASA Technical Reports Server (NTRS)
Sokalski, W. A.; Shibata, M.; Ornstein, R. L.; Rein, R.
1992-01-01
The quality of several atomic charge models based on different definitions has been analyzed using cumulative atomic multipole moments (CAMM). This formalism can generate higher atomic moments starting from any atomic charges, while preserving the corresponding molecular moments. The atomic charge contribution to the higher molecular moments, as well as to the electrostatic potentials, has been examined for CO and HCN molecules at several different levels of theory. The results clearly show that the electrostatic potential obtained from CAMM expansion is convergent up to R-5 term for all atomic charge models used. This illustrates that higher atomic moments can be used to supplement any atomic charge model to obtain more accurate description of electrostatic properties.
Wang, Zhaoying; Liu, Bingwen; Zhao, Evan W; Jin, Ke; Du, Yingge; Neeway, James J; Ryan, Joseph V; Hu, Dehong; Zhang, Kelvin H L; Hong, Mina; Le Guernic, Solenne; Thevuthasan, Suntharampilai; Wang, Fuyi; Zhu, Zihua
2015-08-01
The use of an argon cluster ion sputtering source has been demonstrated to perform superiorly relative to traditional oxygen and cesium ion sputtering sources for ToF-SIMS depth profiling of insulating materials. The superior performance has been attributed to effective alleviation of surface charging. A simulated nuclear waste glass (SON68) and layered hole-perovskite oxide thin films were selected as model systems because of their fundamental and practical significance. Our results show that high sputter rates and accurate interfacial information can be achieved simultaneously for argon cluster sputtering, whereas this is not the case for cesium and oxygen sputtering. Therefore, the implementation of an argon cluster sputtering source can significantly improve the analysis efficiency of insulating materials and, thus, can expand its applications to the study of glass corrosion, perovskite oxide thin film characterization, and many other systems of interest.
Gröning, Flora; Jones, Marc E. H.; Curtis, Neil; Herrel, Anthony; O'Higgins, Paul; Evans, Susan E.; Fagan, Michael J.
2013-01-01
Computer-based simulation techniques such as multi-body dynamics analysis are becoming increasingly popular in the field of skull mechanics. Multi-body models can be used for studying the relationships between skull architecture, muscle morphology and feeding performance. However, to be confident in the modelling results, models need to be validated against experimental data, and the effects of uncertainties or inaccuracies in the chosen model attributes need to be assessed with sensitivity analyses. Here, we compare the bite forces predicted by a multi-body model of a lizard (Tupinambis merianae) with in vivo measurements, using anatomical data collected from the same specimen. This subject-specific model predicts bite forces that are very close to the in vivo measurements and also shows a consistent increase in bite force as the bite position is moved posteriorly on the jaw. However, the model is very sensitive to changes in muscle attributes such as fibre length, intrinsic muscle strength and force orientation, with bite force predictions varying considerably when these three variables are altered. We conclude that accurate muscle measurements are crucial to building realistic multi-body models and that subject-specific data should be used whenever possible. PMID:23614944
Gröning, Flora; Jones, Marc E H; Curtis, Neil; Herrel, Anthony; O'Higgins, Paul; Evans, Susan E; Fagan, Michael J
2013-07-01
Computer-based simulation techniques such as multi-body dynamics analysis are becoming increasingly popular in the field of skull mechanics. Multi-body models can be used for studying the relationships between skull architecture, muscle morphology and feeding performance. However, to be confident in the modelling results, models need to be validated against experimental data, and the effects of uncertainties or inaccuracies in the chosen model attributes need to be assessed with sensitivity analyses. Here, we compare the bite forces predicted by a multi-body model of a lizard (Tupinambis merianae) with in vivo measurements, using anatomical data collected from the same specimen. This subject-specific model predicts bite forces that are very close to the in vivo measurements and also shows a consistent increase in bite force as the bite position is moved posteriorly on the jaw. However, the model is very sensitive to changes in muscle attributes such as fibre length, intrinsic muscle strength and force orientation, with bite force predictions varying considerably when these three variables are altered. We conclude that accurate muscle measurements are crucial to building realistic multi-body models and that subject-specific data should be used whenever possible. PMID:23614944
Digitalized accurate modeling of SPCB with multi-spiral surface based on CPC algorithm
NASA Astrophysics Data System (ADS)
Huang, Yanhua; Gu, Lizhi
2015-09-01
The main methods of the existing multi-spiral surface geometry modeling include spatial analytic geometry algorithms, graphical method, interpolation and approximation algorithms. However, there are some shortcomings in these modeling methods, such as large amount of calculation, complex process, visible errors, and so on. The above methods have, to some extent, restricted the design and manufacture of the premium and high-precision products with spiral surface considerably. This paper introduces the concepts of the spatially parallel coupling with multi-spiral surface and spatially parallel coupling body. The typical geometry and topological features of each spiral surface forming the multi-spiral surface body are determined, by using the extraction principle of datum point cluster, the algorithm of coupling point cluster by removing singular point, and the "spatially parallel coupling" principle based on the non-uniform B-spline for each spiral surface. The orientation and quantitative relationships of datum point cluster and coupling point cluster in Euclidean space are determined accurately and in digital description and expression, coupling coalescence of the surfaces with multi-coupling point clusters under the Pro/E environment. The digitally accurate modeling of spatially parallel coupling body with multi-spiral surface is realized. The smooth and fairing processing is done to the three-blade end-milling cutter's end section area by applying the principle of spatially parallel coupling with multi-spiral surface, and the alternative entity model is processed in the four axis machining center after the end mill is disposed. And the algorithm is verified and then applied effectively to the transition area among the multi-spiral surface. The proposed model and algorithms may be used in design and manufacture of the multi-spiral surface body products, as well as in solving essentially the problems of considerable modeling errors in computer graphics and
Constitutive modeling for isotropic materials (HOST)
NASA Technical Reports Server (NTRS)
Chan, Kwai S.; Lindholm, Ulric S.; Bodner, S. R.; Hill, Jeff T.; Weber, R. M.; Meyer, T. G.
1986-01-01
The results of the third year of work on a program which is part of the NASA Hot Section Technology program (HOST) are presented. The goals of this program are: (1) the development of unified constitutive models for rate dependent isotropic materials; and (2) the demonstration of the use of unified models in structural analyses of hot section components of gas turbine engines. The unified models selected for development and evaluation are those of Bodner-Partom and of Walker. A test procedure was developed for assisting the generation of a data base for the Bodner-Partom model using a relatively small number of specimens. This test procedure involved performing a tensile test at a temperature of interest that involves a succession of strain-rate changes. The results for B1900+Hf indicate that material constants related to hardening and thermal recovery can be obtained on the basis of such a procedure. Strain aging, thermal recovery, and unexpected material variations, however, preluded an accurate determination of the strain-rate sensitivity parameter is this exercise. The effects of casting grain size on the constitutive behavior of B1900+Hf were studied and no particular grain size effect was observed. A systematic procedure was also developed for determining the material constants in the Bodner-Partom model. Both the new test procedure and the method for determining material constants were applied to the alternate material, Mar-M247 . Test data including tensile, creep, cyclic and nonproportional biaxial (tension/torsion) loading were collected. Good correlations were obtained between the Bodner-Partom model and experiments. A literature survey was conducted to assess the effects of thermal history on the constitutive behavior of metals. Thermal history effects are expected to be present at temperature regimes where strain aging and change of microstructure are important. Possible modifications to the Bodner-Partom model to account for these effects are outlined
NASA Astrophysics Data System (ADS)
Meyer, Daniel W.; Jenny, Patrick
2013-08-01
Different simulation methods are applicable to study turbulent mixing. When applying probability density function (PDF) methods, turbulent transport, and chemical reactions appear in closed form, which is not the case in second moment closure methods (RANS). Moreover, PDF methods provide the entire joint velocity-scalar PDF instead of a limited set of moments. In PDF methods, however, a mixing model is required to account for molecular diffusion. In joint velocity-scalar PDF methods, mixing models should also account for the joint velocity-scalar statistics, which is often under appreciated in applications. The interaction by exchange with the conditional mean (IECM) model accounts for these joint statistics, but requires velocity-conditional scalar means that are expensive to compute in spatially three dimensional settings. In this work, two alternative mixing models are presented that provide more accurate PDF predictions at reduced computational cost compared to the IECM model, since no conditional moments have to be computed. All models are tested for different mixing benchmark cases and their computational efficiencies are inspected thoroughly. The benchmark cases involve statistically homogeneous and inhomogeneous settings dealing with three streams that are characterized by two passive scalars. The inhomogeneous case clearly illustrates the importance of accounting for joint velocity-scalar statistics in the mixing model. Failure to do so leads to significant errors in the resulting scalar means, variances and other statistics.
Algal productivity modeling: a step toward accurate assessments of full-scale algal cultivation.
Béchet, Quentin; Chambonnière, Paul; Shilton, Andy; Guizard, Guillaume; Guieysse, Benoit
2015-05-01
A new biomass productivity model was parameterized for Chlorella vulgaris using short-term (<30 min) oxygen productivities from algal microcosms exposed to 6 light intensities (20-420 W/m(2)) and 6 temperatures (5-42 °C). The model was then validated against experimental biomass productivities recorded in bench-scale photobioreactors operated under 4 light intensities (30.6-74.3 W/m(2)) and 4 temperatures (10-30 °C), yielding an accuracy of ± 15% over 163 days of cultivation. This modeling approach addresses major challenges associated with the accurate prediction of algal productivity at full-scale. Firstly, while most prior modeling approaches have only considered the impact of light intensity on algal productivity, the model herein validated also accounts for the critical impact of temperature. Secondly, this study validates a theoretical approach to convert short-term oxygen productivities into long-term biomass productivities. Thirdly, the experimental methodology used has the practical advantage of only requiring one day of experimental work for complete model parameterization. The validation of this new modeling approach is therefore an important step for refining feasibility assessments of algae biotechnologies.
Algal productivity modeling: a step toward accurate assessments of full-scale algal cultivation.
Béchet, Quentin; Chambonnière, Paul; Shilton, Andy; Guizard, Guillaume; Guieysse, Benoit
2015-05-01
A new biomass productivity model was parameterized for Chlorella vulgaris using short-term (<30 min) oxygen productivities from algal microcosms exposed to 6 light intensities (20-420 W/m(2)) and 6 temperatures (5-42 °C). The model was then validated against experimental biomass productivities recorded in bench-scale photobioreactors operated under 4 light intensities (30.6-74.3 W/m(2)) and 4 temperatures (10-30 °C), yielding an accuracy of ± 15% over 163 days of cultivation. This modeling approach addresses major challenges associated with the accurate prediction of algal productivity at full-scale. Firstly, while most prior modeling approaches have only considered the impact of light intensity on algal productivity, the model herein validated also accounts for the critical impact of temperature. Secondly, this study validates a theoretical approach to convert short-term oxygen productivities into long-term biomass productivities. Thirdly, the experimental methodology used has the practical advantage of only requiring one day of experimental work for complete model parameterization. The validation of this new modeling approach is therefore an important step for refining feasibility assessments of algae biotechnologies. PMID:25502920
NASA Astrophysics Data System (ADS)
Smith, R.; Flynn, C.; Candlish, G. N.; Fellhauer, M.; Gibson, B. K.
2015-04-01
We present accurate models of the gravitational potential produced by a radially exponential disc mass distribution. The models are produced by combining three separate Miyamoto-Nagai discs. Such models have been used previously to model the disc of the Milky Way, but here we extend this framework to allow its application to discs of any mass, scalelength, and a wide range of thickness from infinitely thin to near spherical (ellipticities from 0 to 0.9). The models have the advantage of simplicity of implementation, and we expect faster run speeds over a double exponential disc treatment. The potentials are fully analytical, and differentiable at all points. The mass distribution of our models deviates from the radial mass distribution of a pure exponential disc by <0.4 per cent out to 4 disc scalelengths, and <1.9 per cent out to 10 disc scalelengths. We tabulate fitting parameters which facilitate construction of exponential discs for any scalelength, and a wide range of disc thickness (a user-friendly, web-based interface is also available). Our recipe is well suited for numerical modelling of the tidal effects of a giant disc galaxy on star clusters or dwarf galaxies. We consider three worked examples; the Milky Way thin and thick disc, and a discy dwarf galaxy.
NASA Technical Reports Server (NTRS)
Kopasakis, George
2014-01-01
The presentation covers a recently developed methodology to model atmospheric turbulence as disturbances for aero vehicle gust loads and for controls development like flutter and inlet shock position. The approach models atmospheric turbulence in their natural fractional order form, which provides for more accuracy compared to traditional methods like the Dryden model, especially for high speed vehicle. The presentation provides a historical background on atmospheric turbulence modeling and the approaches utilized for air vehicles. This is followed by the motivation and the methodology utilized to develop the atmospheric turbulence fractional order modeling approach. Some examples covering the application of this method are also provided, followed by concluding remarks.
O'Connor, James P B; Boult, Jessica K R; Jamin, Yann; Babur, Muhammad; Finegan, Katherine G; Williams, Kaye J; Little, Ross A; Jackson, Alan; Parker, Geoff J M; Reynolds, Andrew R; Waterton, John C; Robinson, Simon P
2016-02-15
There is a clinical need for noninvasive biomarkers of tumor hypoxia for prognostic and predictive studies, radiotherapy planning, and therapy monitoring. Oxygen-enhanced MRI (OE-MRI) is an emerging imaging technique for quantifying the spatial distribution and extent of tumor oxygen delivery in vivo. In OE-MRI, the longitudinal relaxation rate of protons (ΔR1) changes in proportion to the concentration of molecular oxygen dissolved in plasma or interstitial tissue fluid. Therefore, well-oxygenated tissues show positive ΔR1. We hypothesized that the fraction of tumor tissue refractory to oxygen challenge (lack of positive ΔR1, termed "Oxy-R fraction") would be a robust biomarker of hypoxia in models with varying vascular and hypoxic features. Here, we demonstrate that OE-MRI signals are accurate, precise, and sensitive to changes in tumor pO2 in highly vascular 786-0 renal cancer xenografts. Furthermore, we show that Oxy-R fraction can quantify the hypoxic fraction in multiple models with differing hypoxic and vascular phenotypes, when used in combination with measurements of tumor perfusion. Finally, Oxy-R fraction can detect dynamic changes in hypoxia induced by the vasomodulator agent hydralazine. In contrast, more conventional biomarkers of hypoxia (derived from blood oxygenation-level dependent MRI and dynamic contrast-enhanced MRI) did not relate to tumor hypoxia consistently. Our results show that the Oxy-R fraction accurately quantifies tumor hypoxia noninvasively and is immediately translatable to the clinic.
Fu, Q.; Sun, W.B.; Yang, P.
1998-09-01
An accurate parameterization is presented for the infrared radiative properties of cirrus clouds. For the single-scattering calculations, a composite scheme is developed for randomly oriented hexagonal ice crystals by comparing results from Mie theory, anomalous diffraction theory (ADT), the geometric optics method (GOM), and the finite-difference time domain technique. This scheme employs a linear combination of single-scattering properties from the Mie theory, ADT, and GOM, which is accurate for a wide range of size parameters. Following the approach of Q. Fu, the extinction coefficient, absorption coefficient, and asymmetry factor are parameterized as functions of the cloud ice water content and generalized effective size (D{sub ge}). The present parameterization of the single-scattering properties of cirrus clouds is validated by examining the bulk radiative properties for a wide range of atmospheric conditions. Compared with reference results, the typical relative error in emissivity due to the parameterization is {approximately}2.2%. The accuracy of this parameterization guarantees its reliability in applications to climate models. The present parameterization complements the scheme for the solar radiative properties of cirrus clouds developed by Q. Fu for use in numerical models.
Xiao, Suzhi; Tao, Wei; Zhao, Hui
2016-01-01
In order to acquire an accurate three-dimensional (3D) measurement, the traditional fringe projection technique applies complex and laborious procedures to compensate for the errors that exist in the vision system. However, the error sources in the vision system are very complex, such as lens distortion, lens defocus, and fringe pattern nonsinusoidality. Some errors cannot even be explained or rendered with clear expressions and are difficult to compensate directly as a result. In this paper, an approach is proposed that avoids the complex and laborious compensation procedure for error sources but still promises accurate 3D measurement. It is realized by the mathematical model extension technique. The parameters of the extended mathematical model for the ’phase to 3D coordinates transformation’ are derived using the least-squares parameter estimation algorithm. In addition, a phase-coding method based on a frequency analysis is proposed for the absolute phase map retrieval to spatially isolated objects. The results demonstrate the validity and the accuracy of the proposed flexible fringe projection vision system on spatially continuous and discontinuous objects for 3D measurement. PMID:27136553
Accurately modeling Gaussian beam propagation in the context of Monte Carlo techniques
NASA Astrophysics Data System (ADS)
Hokr, Brett H.; Winblad, Aidan; Bixler, Joel N.; Elpers, Gabriel; Zollars, Byron; Scully, Marlan O.; Yakovlev, Vladislav V.; Thomas, Robert J.
2016-03-01
Monte Carlo simulations are widely considered to be the gold standard for studying the propagation of light in turbid media. However, traditional Monte Carlo methods fail to account for diffraction because they treat light as a particle. This results in converging beams focusing to a point instead of a diffraction limited spot, greatly effecting the accuracy of Monte Carlo simulations near the focal plane. Here, we present a technique capable of simulating a focusing beam in accordance to the rules of Gaussian optics, resulting in a diffraction limited focal spot. This technique can be easily implemented into any traditional Monte Carlo simulation allowing existing models to be converted to include accurate focusing geometries with minimal effort. We will present results for a focusing beam in a layered tissue model, demonstrating that for different scenarios the region of highest intensity, thus the greatest heating, can change from the surface to the focus. The ability to simulate accurate focusing geometries will greatly enhance the usefulness of Monte Carlo for countless applications, including studying laser tissue interactions in medical applications and light propagation through turbid media.
NASA Astrophysics Data System (ADS)
Fu, Qiang; Yang, Ping; Sun, W. B.
1998-09-01
An accurate parameterization is presented for the infrared radiative properties of cirrus clouds. For the single-scattering calculations, a composite scheme is developed for randomly oriented hexagonal ice crystals by comparing results from Mie theory, anomalous diffraction theory (ADT), the geometric optics method (GOM), and the finite-difference time domain technique. This scheme employs a linear combination of single-scattering properties from the Mie theory, ADT, and GOM, which is accurate for a wide range of size parameters. Following the approach of Q. Fu, the extinction coefficient, absorption coefficient, and asymmetry factor are parameterized as functions of the cloud ice water content and generalized effective size (Dge). The present parameterization of the single-scattering properties of cirrus clouds is validated by examining the bulk radiative properties for a wide range of atmospheric conditions. Compared with reference results, the typical relative error in emissivity due to the parameterization is 2.2%. The accuracy of this parameterization guarantees its reliability in applications to climate models. The present parameterization complements the scheme for the solar radiative properties of cirrus clouds developed by Q. Fu for use in numerical models.
Xiao, Suzhi; Tao, Wei; Zhao, Hui
2016-01-01
In order to acquire an accurate three-dimensional (3D) measurement, the traditional fringe projection technique applies complex and laborious procedures to compensate for the errors that exist in the vision system. However, the error sources in the vision system are very complex, such as lens distortion, lens defocus, and fringe pattern nonsinusoidality. Some errors cannot even be explained or rendered with clear expressions and are difficult to compensate directly as a result. In this paper, an approach is proposed that avoids the complex and laborious compensation procedure for error sources but still promises accurate 3D measurement. It is realized by the mathematical model extension technique. The parameters of the extended mathematical model for the 'phase to 3D coordinates transformation' are derived using the least-squares parameter estimation algorithm. In addition, a phase-coding method based on a frequency analysis is proposed for the absolute phase map retrieval to spatially isolated objects. The results demonstrate the validity and the accuracy of the proposed flexible fringe projection vision system on spatially continuous and discontinuous objects for 3D measurement. PMID:27136553
Seth, Ajay; Matias, Ricardo; Veloso, António P.; Delp, Scott L.
2016-01-01
The complexity of shoulder mechanics combined with the movement of skin relative to the scapula makes it difficult to measure shoulder kinematics with sufficient accuracy to distinguish between symptomatic and asymptomatic individuals. Multibody skeletal models can improve motion capture accuracy by reducing the space of possible joint movements, and models are used widely to improve measurement of lower limb kinematics. In this study, we developed a rigid-body model of a scapulothoracic joint to describe the kinematics of the scapula relative to the thorax. This model describes scapular kinematics with four degrees of freedom: 1) elevation and 2) abduction of the scapula on an ellipsoidal thoracic surface, 3) upward rotation of the scapula normal to the thoracic surface, and 4) internal rotation of the scapula to lift the medial border of the scapula off the surface of the thorax. The surface dimensions and joint axes can be customized to match an individual’s anthropometry. We compared the model to “gold standard” bone-pin kinematics collected during three shoulder tasks and found modeled scapular kinematics to be accurate to within 2mm root-mean-squared error for individual bone-pin markers across all markers and movement tasks. As an additional test, we added random and systematic noise to the bone-pin marker data and found that the model reduced kinematic variability due to noise by 65% compared to Euler angles computed without the model. Our scapulothoracic joint model can be used for inverse and forward dynamics analyses and to compute joint reaction loads. The computational performance of the scapulothoracic joint model is well suited for real-time applications; it is freely available for use with OpenSim 3.2, and is customizable and usable with other OpenSim models. PMID:26734761
Berger, Perrine; Alouini, Mehdi; Bourderionnet, Jérôme; Bretenaker, Fabien; Dolfi, Daniel
2010-01-18
We developed an improved model in order to predict the RF behavior and the slow light properties of the SOA valid for any experimental conditions. It takes into account the dynamic saturation of the SOA, which can be fully characterized by a simple measurement, and only relies on material fitting parameters, independent of the optical intensity and the injected current. The present model is validated by showing a good agreement with experiments for small and large modulation indices.
Blackman, Jonathan; Field, Scott E; Galley, Chad R; Szilágyi, Béla; Scheel, Mark A; Tiglio, Manuel; Hemberger, Daniel A
2015-09-18
Simulating a binary black hole coalescence by solving Einstein's equations is computationally expensive, requiring days to months of supercomputing time. Using reduced order modeling techniques, we construct an accurate surrogate model, which is evaluated in a millisecond to a second, for numerical relativity (NR) waveforms from nonspinning binary black hole coalescences with mass ratios in [1, 10] and durations corresponding to about 15 orbits before merger. We assess the model's uncertainty and show that our modeling strategy predicts NR waveforms not used for the surrogate's training with errors nearly as small as the numerical error of the NR code. Our model includes all spherical-harmonic _{-2}Y_{ℓm} waveform modes resolved by the NR code up to ℓ=8. We compare our surrogate model to effective one body waveforms from 50M_{⊙} to 300M_{⊙} for advanced LIGO detectors and find that the surrogate is always more faithful (by at least an order of magnitude in most cases).
Construction of feasible and accurate kinetic models of metabolism: A Bayesian approach.
Saa, Pedro A; Nielsen, Lars K
2016-01-01
Kinetic models are essential to quantitatively understand and predict the behaviour of metabolic networks. Detailed and thermodynamically feasible kinetic models of metabolism are inherently difficult to formulate and fit. They have a large number of heterogeneous parameters, are non-linear and have complex interactions. Many powerful fitting strategies are ruled out by the intractability of the likelihood function. Here, we have developed a computational framework capable of fitting feasible and accurate kinetic models using Approximate Bayesian Computation. This framework readily supports advanced modelling features such as model selection and model-based experimental design. We illustrate this approach on the tightly-regulated mammalian methionine cycle. Sampling from the posterior distribution, the proposed framework generated thermodynamically feasible parameter samples that converged on the true values, and displayed remarkable prediction accuracy in several validation tests. Furthermore, a posteriori analysis of the parameter distributions enabled appraisal of the systems properties of the network (e.g., control structure) and key metabolic regulations. Finally, the framework was used to predict missing allosteric interactions. PMID:27417285
Blackman, Jonathan; Field, Scott E; Galley, Chad R; Szilágyi, Béla; Scheel, Mark A; Tiglio, Manuel; Hemberger, Daniel A
2015-09-18
Simulating a binary black hole coalescence by solving Einstein's equations is computationally expensive, requiring days to months of supercomputing time. Using reduced order modeling techniques, we construct an accurate surrogate model, which is evaluated in a millisecond to a second, for numerical relativity (NR) waveforms from nonspinning binary black hole coalescences with mass ratios in [1, 10] and durations corresponding to about 15 orbits before merger. We assess the model's uncertainty and show that our modeling strategy predicts NR waveforms not used for the surrogate's training with errors nearly as small as the numerical error of the NR code. Our model includes all spherical-harmonic _{-2}Y_{ℓm} waveform modes resolved by the NR code up to ℓ=8. We compare our surrogate model to effective one body waveforms from 50M_{⊙} to 300M_{⊙} for advanced LIGO detectors and find that the surrogate is always more faithful (by at least an order of magnitude in most cases). PMID:26430979
Construction of feasible and accurate kinetic models of metabolism: A Bayesian approach
Saa, Pedro A.; Nielsen, Lars K.
2016-01-01
Kinetic models are essential to quantitatively understand and predict the behaviour of metabolic networks. Detailed and thermodynamically feasible kinetic models of metabolism are inherently difficult to formulate and fit. They have a large number of heterogeneous parameters, are non-linear and have complex interactions. Many powerful fitting strategies are ruled out by the intractability of the likelihood function. Here, we have developed a computational framework capable of fitting feasible and accurate kinetic models using Approximate Bayesian Computation. This framework readily supports advanced modelling features such as model selection and model-based experimental design. We illustrate this approach on the tightly-regulated mammalian methionine cycle. Sampling from the posterior distribution, the proposed framework generated thermodynamically feasible parameter samples that converged on the true values, and displayed remarkable prediction accuracy in several validation tests. Furthermore, a posteriori analysis of the parameter distributions enabled appraisal of the systems properties of the network (e.g., control structure) and key metabolic regulations. Finally, the framework was used to predict missing allosteric interactions. PMID:27417285
Are Quasi-Steady-State Approximated Models Suitable for Quantifying Intrinsic Noise Accurately?
Sengupta, Dola; Kar, Sandip
2015-01-01
Large gene regulatory networks (GRN) are often modeled with quasi-steady-state approximation (QSSA) to reduce the huge computational time required for intrinsic noise quantification using Gillespie stochastic simulation algorithm (SSA). However, the question still remains whether the stochastic QSSA model measures the intrinsic noise as accurately as the SSA performed for a detailed mechanistic model or not? To address this issue, we have constructed mechanistic and QSSA models for few frequently observed GRNs exhibiting switching behavior and performed stochastic simulations with them. Our results strongly suggest that the performance of a stochastic QSSA model in comparison to SSA performed for a mechanistic model critically relies on the absolute values of the mRNA and protein half-lives involved in the corresponding GRN. The extent of accuracy level achieved by the stochastic QSSA model calculations will depend on the level of bursting frequency generated due to the absolute value of the half-life of either mRNA or protein or for both the species. For the GRNs considered, the stochastic QSSA quantifies the intrinsic noise at the protein level with greater accuracy and for larger combinations of half-life values of mRNA and protein, whereas in case of mRNA the satisfactory accuracy level can only be reached for limited combinations of absolute values of half-lives. Further, we have clearly demonstrated that the abundance levels of mRNA and protein hardly matter for such comparison between QSSA and mechanistic models. Based on our findings, we conclude that QSSA model can be a good choice for evaluating intrinsic noise for other GRNs as well, provided we make a rational choice based on experimental half-life values available in literature. PMID:26327626
Fitmunk: improving protein structures by accurate, automatic modeling of side-chain conformations.
Porebski, Przemyslaw Jerzy; Cymborowski, Marcin; Pasenkiewicz-Gierula, Marta; Minor, Wladek
2016-02-01
Improvements in crystallographic hardware and software have allowed automated structure-solution pipelines to approach a near-`one-click' experience for the initial determination of macromolecular structures. However, in many cases the resulting initial model requires a laborious, iterative process of refinement and validation. A new method has been developed for the automatic modeling of side-chain conformations that takes advantage of rotamer-prediction methods in a crystallographic context. The algorithm, which is based on deterministic dead-end elimination (DEE) theory, uses new dense conformer libraries and a hybrid energy function derived from experimental data and prior information about rotamer frequencies to find the optimal conformation of each side chain. In contrast to existing methods, which incorporate the electron-density term into protein-modeling frameworks, the proposed algorithm is designed to take advantage of the highly discriminatory nature of electron-density maps. This method has been implemented in the program Fitmunk, which uses extensive conformational sampling. This improves the accuracy of the modeling and makes it a versatile tool for crystallographic model building, refinement and validation. Fitmunk was extensively tested on over 115 new structures, as well as a subset of 1100 structures from the PDB. It is demonstrated that the ability of Fitmunk to model more than 95% of side chains accurately is beneficial for improving the quality of crystallographic protein models, especially at medium and low resolutions. Fitmunk can be used for model validation of existing structures and as a tool to assess whether side chains are modeled optimally or could be better fitted into electron density. Fitmunk is available as a web service at http://kniahini.med.virginia.edu/fitmunk/server/ or at http://fitmunk.bitbucket.org/.
Fitmunk: improving protein structures by accurate, automatic modeling of side-chain conformations
Porebski, Przemyslaw Jerzy; Cymborowski, Marcin; Pasenkiewicz-Gierula, Marta; Minor, Wladek
2016-01-01
Improvements in crystallographic hardware and software have allowed automated structure-solution pipelines to approach a near-‘one-click’ experience for the initial determination of macromolecular structures. However, in many cases the resulting initial model requires a laborious, iterative process of refinement and validation. A new method has been developed for the automatic modeling of side-chain conformations that takes advantage of rotamer-prediction methods in a crystallographic context. The algorithm, which is based on deterministic dead-end elimination (DEE) theory, uses new dense conformer libraries and a hybrid energy function derived from experimental data and prior information about rotamer frequencies to find the optimal conformation of each side chain. In contrast to existing methods, which incorporate the electron-density term into protein-modeling frameworks, the proposed algorithm is designed to take advantage of the highly discriminatory nature of electron-density maps. This method has been implemented in the program Fitmunk, which uses extensive conformational sampling. This improves the accuracy of the modeling and makes it a versatile tool for crystallographic model building, refinement and validation. Fitmunk was extensively tested on over 115 new structures, as well as a subset of 1100 structures from the PDB. It is demonstrated that the ability of Fitmunk to model more than 95% of side chains accurately is beneficial for improving the quality of crystallographic protein models, especially at medium and low resolutions. Fitmunk can be used for model validation of existing structures and as a tool to assess whether side chains are modeled optimally or could be better fitted into electron density. Fitmunk is available as a web service at http://kniahini.med.virginia.edu/fitmunk/server/ or at http://fitmunk.bitbucket.org/. PMID:26894674
Fitmunk: improving protein structures by accurate, automatic modeling of side-chain conformations.
Porebski, Przemyslaw Jerzy; Cymborowski, Marcin; Pasenkiewicz-Gierula, Marta; Minor, Wladek
2016-02-01
Improvements in crystallographic hardware and software have allowed automated structure-solution pipelines to approach a near-`one-click' experience for the initial determination of macromolecular structures. However, in many cases the resulting initial model requires a laborious, iterative process of refinement and validation. A new method has been developed for the automatic modeling of side-chain conformations that takes advantage of rotamer-prediction methods in a crystallographic context. The algorithm, which is based on deterministic dead-end elimination (DEE) theory, uses new dense conformer libraries and a hybrid energy function derived from experimental data and prior information about rotamer frequencies to find the optimal conformation of each side chain. In contrast to existing methods, which incorporate the electron-density term into protein-modeling frameworks, the proposed algorithm is designed to take advantage of the highly discriminatory nature of electron-density maps. This method has been implemented in the program Fitmunk, which uses extensive conformational sampling. This improves the accuracy of the modeling and makes it a versatile tool for crystallographic model building, refinement and validation. Fitmunk was extensively tested on over 115 new structures, as well as a subset of 1100 structures from the PDB. It is demonstrated that the ability of Fitmunk to model more than 95% of side chains accurately is beneficial for improving the quality of crystallographic protein models, especially at medium and low resolutions. Fitmunk can be used for model validation of existing structures and as a tool to assess whether side chains are modeled optimally or could be better fitted into electron density. Fitmunk is available as a web service at http://kniahini.med.virginia.edu/fitmunk/server/ or at http://fitmunk.bitbucket.org/. PMID:26894674
A Simple and Accurate Model to Predict Responses to Multi-electrode Stimulation in the Retina.
Maturana, Matias I; Apollo, Nicholas V; Hadjinicolaou, Alex E; Garrett, David J; Cloherty, Shaun L; Kameneva, Tatiana; Grayden, David B; Ibbotson, Michael R; Meffin, Hamish
2016-04-01
Implantable electrode arrays are widely used in therapeutic stimulation of the nervous system (e.g. cochlear, retinal, and cortical implants). Currently, most neural prostheses use serial stimulation (i.e. one electrode at a time) despite this severely limiting the repertoire of stimuli that can be applied. Methods to reliably predict the outcome of multi-electrode stimulation have not been available. Here, we demonstrate that a linear-nonlinear model accurately predicts neural responses to arbitrary patterns of stimulation using in vitro recordings from single retinal ganglion cells (RGCs) stimulated with a subretinal multi-electrode array. In the model, the stimulus is projected onto a low-dimensional subspace and then undergoes a nonlinear transformation to produce an estimate of spiking probability. The low-dimensional subspace is estimated using principal components analysis, which gives the neuron's electrical receptive field (ERF), i.e. the electrodes to which the neuron is most sensitive. Our model suggests that stimulation proportional to the ERF yields a higher efficacy given a fixed amount of power when compared to equal amplitude stimulation on up to three electrodes. We find that the model captures the responses of all the cells recorded in the study, suggesting that it will generalize to most cell types in the retina. The model is computationally efficient to evaluate and, therefore, appropriate for future real-time applications including stimulation strategies that make use of recorded neural activity to improve the stimulation strategy. PMID:27035143
A Simple and Accurate Model to Predict Responses to Multi-electrode Stimulation in the Retina
Maturana, Matias I.; Apollo, Nicholas V.; Hadjinicolaou, Alex E.; Garrett, David J.; Cloherty, Shaun L.; Kameneva, Tatiana; Grayden, David B.; Ibbotson, Michael R.; Meffin, Hamish
2016-01-01
Implantable electrode arrays are widely used in therapeutic stimulation of the nervous system (e.g. cochlear, retinal, and cortical implants). Currently, most neural prostheses use serial stimulation (i.e. one electrode at a time) despite this severely limiting the repertoire of stimuli that can be applied. Methods to reliably predict the outcome of multi-electrode stimulation have not been available. Here, we demonstrate that a linear-nonlinear model accurately predicts neural responses to arbitrary patterns of stimulation using in vitro recordings from single retinal ganglion cells (RGCs) stimulated with a subretinal multi-electrode array. In the model, the stimulus is projected onto a low-dimensional subspace and then undergoes a nonlinear transformation to produce an estimate of spiking probability. The low-dimensional subspace is estimated using principal components analysis, which gives the neuron’s electrical receptive field (ERF), i.e. the electrodes to which the neuron is most sensitive. Our model suggests that stimulation proportional to the ERF yields a higher efficacy given a fixed amount of power when compared to equal amplitude stimulation on up to three electrodes. We find that the model captures the responses of all the cells recorded in the study, suggesting that it will generalize to most cell types in the retina. The model is computationally efficient to evaluate and, therefore, appropriate for future real-time applications including stimulation strategies that make use of recorded neural activity to improve the stimulation strategy. PMID:27035143
NASA Astrophysics Data System (ADS)
Kim, Jibeom; Jeon, Joonhyeon
2015-01-01
Recently, related studies on Equation Of State (EOS) have reported that generalized van der Waals (GvdW) shows poor representations in the near critical region for non-polar and non-sphere molecules. Hence, there are still remains a problem of GvdW parameters to minimize loss in describing saturated vapor densities and vice versa. This paper describes a recursive model GvdW (rGvdW) for an accurate representation of pure fluid materials in the near critical region. For the performance evaluation of rGvdW in the near critical region, other EOS models are also applied together with two pure molecule group: alkane and amine. The comparison results show rGvdW provides much more accurate and reliable predictions of pressure than the others. The calculating model of EOS through this approach gives an additional insight into the physical significance of accurate prediction of pressure in the nearcritical region.
Optimal Cluster Mill Pass Scheduling With an Accurate and Rapid New Strip Crown Model
NASA Astrophysics Data System (ADS)
Malik, Arif S.; Grandhi, Ramana V.; Zipf, Mark E.
2007-05-01
Besides the requirement to roll coiled sheet at high levels of productivity, the optimal pass scheduling of cluster-type reversing cold mills presents the added challenge of assigning mill parameters that facilitate the best possible strip flatness. The pressures of intense global competition, and the requirements for increasingly thinner, higher quality specialty sheet products that are more difficult to roll, continue to force metal producers to commission innovative flatness-control technologies. This means that during the on-line computerized set-up of rolling mills, the mathematical model should not only determine the minimum total number of passes and maximum rolling speed, it should simultaneously optimize the pass-schedule so that desired flatness is assured, either by manual or automated means. In many cases today, however, on-line prediction of strip crown and corresponding flatness for the complex cluster-type rolling mills is typically addressed either by trial and error, by approximate deflection models for equivalent vertical roll-stacks, or by non-physical pattern recognition style models. The abundance of the aforementioned methods is largely due to the complexity of cluster-type mill configurations and the lack of deflection models with sufficient accuracy and speed for on-line use. Without adequate assignment of the pass-schedule set-up parameters, it may be difficult or impossible to achieve the required strip flatness. In this paper, we demonstrate optimization of cluster mill pass-schedules using a new accurate and rapid strip crown model. This pass-schedule optimization includes computations of the predicted strip thickness profile to validate mathematical constraints. In contrast to many of the existing methods for on-line prediction of strip crown and flatness on cluster mills, the demonstrated method requires minimal prior tuning and no extensive training with collected mill data. To rapidly and accurately solve the multi-contact problem
Development and application of accurate analytical models for single active electron potentials
NASA Astrophysics Data System (ADS)
Miller, Michelle; Jaron-Becker, Agnieszka; Becker, Andreas
2015-05-01
The single active electron (SAE) approximation is a theoretical model frequently employed to study scenarios in which inner-shell electrons may productively be treated as frozen spectators to a physical process of interest, and accurate analytical approximations for these potentials are sought as a useful simulation tool. Density function theory is often used to construct a SAE potential, requiring that a further approximation for the exchange correlation functional be enacted. In this study, we employ the Krieger, Li, and Iafrate (KLI) modification to the optimized-effective-potential (OEP) method to reduce the complexity of the problem to the straightforward solution of a system of linear equations through simple arguments regarding the behavior of the exchange-correlation potential in regions where a single orbital dominates. We employ this method for the solution of atomic and molecular potentials, and use the resultant curve to devise a systematic construction for highly accurate and useful analytical approximations for several systems. Supported by the U.S. Department of Energy (Grant No. DE-FG02-09ER16103), and the U.S. National Science Foundation (Graduate Research Fellowship, Grants No. PHY-1125844 and No. PHY-1068706).
Development of a New Model for Accurate Prediction of Cloud Water Deposition on Vegetation
NASA Astrophysics Data System (ADS)
Katata, G.; Nagai, H.; Wrzesinsky, T.; Klemm, O.; Eugster, W.; Burkard, R.
2006-12-01
Scarcity of water resources in arid and semi-arid areas is of great concern in the light of population growth and food shortages. Several experiments focusing on cloud (fog) water deposition on the land surface suggest that cloud water plays an important role in water resource in such regions. A one-dimensional vegetation model including the process of cloud water deposition on vegetation has been developed to better predict cloud water deposition on the vegetation. New schemes to calculate capture efficiency of leaf, cloud droplet size distribution, and gravitational flux of cloud water were incorporated in the model. Model calculations were compared with the data acquired at the Norway spruce forest at the Waldstein site, Germany. High performance of the model was confirmed by comparisons of calculated net radiation, sensible and latent heat, and cloud water fluxes over the forest with measurements. The present model provided a better prediction of measured turbulent and gravitational fluxes of cloud water over the canopy than the Lovett model, which is a commonly used cloud water deposition model. Detailed calculations of evapotranspiration and of turbulent exchange of heat and water vapor within the canopy and the modifications are necessary for accurate prediction of cloud water deposition. Numerical experiments to examine the dependence of cloud water deposition on the vegetation species (coniferous and broad-leaved trees, flat and cylindrical grasses) and structures (Leaf Area Index (LAI) and canopy height) are performed using the presented model. The results indicate that the differences of leaf shape and size have a large impact on cloud water deposition. Cloud water deposition also varies with the growth of vegetation and seasonal change of LAI. We found that the coniferous trees whose height and LAI are 24 m and 2.0 m2m-2, respectively, produce the largest amount of cloud water deposition in all combinations of vegetation species and structures in the
Constitutive modeling for isotropic materials
NASA Technical Reports Server (NTRS)
Lindholm, Ulric S.; Chan, Kwai S.
1986-01-01
The objective of the program is to evaluate and develop existing constitutive models for use in finite-element structural analysis of turbine engine hot section components. The class of constitutive equation studied is considered unified in that all inelastic deformation including plasticity, creep, and stress relaxation are treated in a single term rather than a classical separation of plasticity (time independent) and creep (time dependent) behavior. The unified theories employed also do not utilize the classical yield surface or plastic potential concept. The models are constructed from an appropriate flow law, a scalar kinetic relation between strain rate, temperature and stress, and evolutionary equations for internal variables describing strain or work hardening, both isotropic and directional (kinematic). This and other studies have shown that the unified approach is particularly suited for determining the cyclic behavior of superalloy type blade and vane materials and is entirely compatible with three-dimensional inelastic finite-element formulations. The behavior was examined of a second nickel-base alloy, MAR-M247, and compared it with the Bodner-Partom model, further examined procedures for determining the material-specific constants in the models, and exercised the MARC code for a turbine blade under simulated flight spectrum loading. Results are summarized.
Pagán, Josué; Risco-Martín, José L; Moya, José M; Ayala, José L
2016-08-01
Prediction of symptomatic crises in chronic diseases allows to take decisions before the symptoms occur, such as the intake of drugs to avoid the symptoms or the activation of medical alarms. The prediction horizon is in this case an important parameter in order to fulfill the pharmacokinetics of medications, or the time response of medical services. This paper presents a study about the prediction limits of a chronic disease with symptomatic crises: the migraine. For that purpose, this work develops a methodology to build predictive migraine models and to improve these predictions beyond the limits of the initial models. The maximum prediction horizon is analyzed, and its dependency on the selected features is studied. A strategy for model selection is proposed to tackle the trade off between conservative but robust predictive models, with respect to less accurate predictions with higher horizons. The obtained results show a prediction horizon close to 40min, which is in the time range of the drug pharmacokinetics. Experiments have been performed in a realistic scenario where input data have been acquired in an ambulatory clinical study by the deployment of a non-intrusive Wireless Body Sensor Network. Our results provide an effective methodology for the selection of the future horizon in the development of prediction algorithms for diseases experiencing symptomatic crises. PMID:27260782
Do Ecological Niche Models Accurately Identify Climatic Determinants of Species Ranges?
Searcy, Christopher A; Shaffer, H Bradley
2016-04-01
Defining species' niches is central to understanding their distributions and is thus fundamental to basic ecology and climate change projections. Ecological niche models (ENMs) are a key component of making accurate projections and include descriptions of the niche in terms of both response curves and rankings of variable importance. In this study, we evaluate Maxent's ranking of environmental variables based on their importance in delimiting species' range boundaries by asking whether these same variables also govern annual recruitment based on long-term demographic studies. We found that Maxent-based assessments of variable importance in setting range boundaries in the California tiger salamander (Ambystoma californiense; CTS) correlate very well with how important those variables are in governing ongoing recruitment of CTS at the population level. This strong correlation suggests that Maxent's ranking of variable importance captures biologically realistic assessments of factors governing population persistence. However, this result holds only when Maxent models are built using best-practice procedures and variables are ranked based on permutation importance. Our study highlights the need for building high-quality niche models and provides encouraging evidence that when such models are built, they can reflect important aspects of a species' ecology. PMID:27028071
Lito, Patrícia F; Magalhães, Ana L; Gomes, José R B; Silva, Carlos M
2013-05-17
In this work it is presented a new model for accurate calculation of binary diffusivities (D12) of solutes infinitely diluted in gas, liquid and supercritical solvents. It is based on a Lennard-Jones (LJ) model, and contains two parameters: the molecular diameter of the solvent and a diffusion activation energy. The model is universal since it is applicable to polar, weakly polar, and non-polar solutes and/or solvents, over wide ranges of temperature and density. Its validation was accomplished with the largest database ever compiled, namely 487 systems with 8293 points totally, covering polar (180 systems/2335 points) and non-polar or weakly polar (307 systems/5958 points) mixtures, for which the average errors were 2.65% and 2.97%, respectively. With regard to the physical states of the systems, the average deviations achieved were 1.56% for gaseous (73 systems/1036 points), 2.90% for supercritical (173 systems/4398 points), and 2.92% for liquid (241 systems/2859 points). Furthermore, the model exhibited excellent prediction ability. Ten expressions from the literature were adopted for comparison, but provided worse results or were not applicable to polar systems. A spreadsheet for D12 calculation is provided online for users in Supplementary Data.
An accurate and efficient Lagrangian sub-grid model for multi-particle dispersion
NASA Astrophysics Data System (ADS)
Toschi, Federico; Mazzitelli, Irene; Lanotte, Alessandra S.
2014-11-01
Many natural and industrial processes involve the dispersion of particle in turbulent flows. Despite recent theoretical progresses in the understanding of particle dynamics in simple turbulent flows, complex geometries often call for numerical approaches based on eulerian Large Eddy Simulation (LES). One important issue related to the Lagrangian integration of tracers in under-resolved velocity fields is connected to the lack of spatial correlations at unresolved scales. Here we propose a computationally efficient Lagrangian model for the sub-grid velocity of tracers dispersed in statistically homogeneous and isotropic turbulent flows. The model incorporates the multi-scale nature of turbulent temporal and spatial correlations that are essential to correctly reproduce the dynamics of multi-particle dispersion. The new model is able to describe the Lagrangian temporal and spatial correlations in clouds of particles. In particular we show that pairs and tetrads dispersion compare well with results from Direct Numerical Simulations of statistically isotropic and homogeneous 3d turbulence. This model may offer an accurate and efficient way to describe multi-particle dispersion in under resolved turbulent velocity fields such as the one employed in eulerian LES. This work is part of the research programmes FP112 of the Foundation for Fundamental Research on Matter (FOM), which is part of the Netherlands Organisation for Scientific Research (NWO). We acknowledge support from the EU COST Action MP0806.
Application of thin plate splines for accurate regional ionosphere modeling with multi-GNSS data
NASA Astrophysics Data System (ADS)
Krypiak-Gregorczyk, Anna; Wielgosz, Pawel; Borkowski, Andrzej
2016-04-01
GNSS-derived regional ionosphere models are widely used in both precise positioning, ionosphere and space weather studies. However, their accuracy is often not sufficient to support precise positioning, RTK in particular. In this paper, we presented new approach that uses solely carrier phase multi-GNSS observables and thin plate splines (TPS) for accurate ionospheric TEC modeling. TPS is a closed solution of a variational problem minimizing both the sum of squared second derivatives of a smoothing function and the deviation between data points and this function. This approach is used in UWM-rt1 regional ionosphere model developed at UWM in Olsztyn. The model allows for providing ionospheric TEC maps with high spatial and temporal resolutions - 0.2x0.2 degrees and 2.5 minutes, respectively. For TEC estimation, EPN and EUPOS reference station data is used. The maps are available with delay of 15-60 minutes. In this paper we compare the performance of UWM-rt1 model with IGS global and CODE regional ionosphere maps during ionospheric storm that took place on March 17th, 2015. During this storm, the TEC level over Europe doubled comparing to earlier quiet days. The performance of the UWM-rt1 model was validated by (a) comparison to reference double-differenced ionospheric corrections over selected baselines, and (b) analysis of post-fit residuals to calibrated carrier phase geometry-free observational arcs at selected test stations. The results show a very good performance of UWM-rt1 model. The obtained post-fit residuals in case of UWM maps are lower by one order of magnitude comparing to IGS maps. The accuracy of UWM-rt1 -derived TEC maps is estimated at 0.5 TECU. This may be directly translated to the user positioning domain.
NASA Astrophysics Data System (ADS)
Somerville, W. R. C.; Auguié, B.; Le Ru, E. C.
2016-03-01
SMARTIES calculates the optical properties of oblate and prolate spheroidal particles, with comparable capabilities and ease-of-use as Mie theory for spheres. This suite of MATLAB codes provides a fully documented implementation of an improved T-matrix algorithm for the theoretical modelling of electromagnetic scattering by particles of spheroidal shape. Included are scripts that cover a range of scattering problems relevant to nanophotonics and plasmonics, including calculation of far-field scattering and absorption cross-sections for fixed incidence orientation, orientation-averaged cross-sections and scattering matrix, surface-field calculations as well as near-fields, wavelength-dependent near-field and far-field properties, and access to lower-level functions implementing the T-matrix calculations, including the T-matrix elements which may be calculated more accurately than with competing codes.
Accurate calculation of conductive conductances in complex geometries for spacecrafts thermal models
NASA Astrophysics Data System (ADS)
Garmendia, Iñaki; Anglada, Eva; Vallejo, Haritz; Seco, Miguel
2016-02-01
The thermal subsystem of spacecrafts and payloads is always designed with the help of Thermal Mathematical Models. In the case of the Thermal Lumped Parameter (TLP) method, the non-linear system of equations that is created is solved to calculate the temperature distribution and the heat power that goes between nodes. The accuracy of the results depends largely on the appropriate calculation of the conductive and radiative conductances. Several established methods for the determination of conductive conductances exist but they present some limitations for complex geometries. Two new methods are proposed in this paper to calculate accurately these conductive conductances: The Extended Far Field method and the Mid-Section method. Both are based on a finite element calculation but while the Extended Far Field method uses the calculation of node mean temperatures, the Mid-Section method is based on assuming specific temperature values. They are compared with traditionally used methods showing the advantages of these two new methods.
Accurate force fields and methods for modelling organic molecular crystals at finite temperatures.
Nyman, Jonas; Pundyke, Orla Sheehan; Day, Graeme M
2016-06-21
We present an assessment of the performance of several force fields for modelling intermolecular interactions in organic molecular crystals using the X23 benchmark set. The performance of the force fields is compared to several popular dispersion corrected density functional methods. In addition, we present our implementation of lattice vibrational free energy calculations in the quasi-harmonic approximation, using several methods to account for phonon dispersion. This allows us to also benchmark the force fields' reproduction of finite temperature crystal structures. The results demonstrate that anisotropic atom-atom multipole-based force fields can be as accurate as several popular DFT-D methods, but have errors 2-3 times larger than the current best DFT-D methods. The largest error in the examined force fields is a systematic underestimation of the (absolute) lattice energy.
A fast and accurate PCA based radiative transfer model: Extension to the broadband shortwave region
NASA Astrophysics Data System (ADS)
Kopparla, Pushkar; Natraj, Vijay; Spurr, Robert; Shia, Run-Lie; Crisp, David; Yung, Yuk L.
2016-04-01
Accurate radiative transfer (RT) calculations are necessary for many earth-atmosphere applications, from remote sensing retrieval to climate modeling. A Principal Component Analysis (PCA)-based spectral binning method has been shown to provide an order of magnitude increase in computational speed while maintaining an overall accuracy of 0.01% (compared to line-by-line calculations) over narrow spectral bands. In this paper, we have extended the PCA method for RT calculations over the entire shortwave region of the spectrum from 0.3 to 3 microns. The region is divided into 33 spectral fields covering all major gas absorption regimes. We find that the RT performance runtimes are shorter by factors between 10 and 100, while root mean square errors are of order 0.01%.
NASA Technical Reports Server (NTRS)
Livne, Eli
1989-01-01
A method is presented for generating mode shapes for model order reduction in a way that leads to accurate calculation of eigenvalue derivatives and eigenvalues for a class of control augmented structures. The method is based on treating degrees of freedom where control forces act or masses are changed in a manner analogous to that used for boundary degrees of freedom in component mode synthesis. It is especially suited for structures controlled by a small number of actuators and/or tuned by a small number of concentrated masses whose positions are predetermined. A control augmented multispan beam with closely spaced natural frequencies is used for numerical experimentation. A comparison with reduced-order eigenvalue sensitivity calculations based on the normal modes of the structure shows that the method presented produces significant improvements in accuracy.
An Accurately Stable Thermo-Hydro-Mechanical Model for Geo-Environmental Simulations
NASA Astrophysics Data System (ADS)
Gambolati, G.; Castelletto, N.; Ferronato, M.
2011-12-01
In real-world applications involving complex 3D heterogeneous domains the use of advanced numerical algorithms is of paramount importance to stabily, accurately and efficiently solve the coupled system of partial differential equations governing the mass and the energy balance in deformable porous media. The present communication discusses a novel coupled 3-D numerical model based on a suitable combination of Finite Elements (FEs), Mixed FEs (MFEs), and Finite Volumes (FVs) developed with the aim at stabilizing the numerical solution. Elemental pressures and temperatures, nodal displacements and face normal Darcy and Fourier fluxes are the selected primary variables. Such an approach provides an element-wise conservative velocity field, with both pore pressure and stress having the same order of approximation, and allows for the accurate prediction of sharp temperature convective fronts. In particular, the flow-deformation problem is addressed jointly by FEs and MFEs and is coupled to the heat transfer equation using an ad hoc time splitting technique that separates the time temperature evolution into two partial differential equations, accounting for the convective and the diffusive contribution, respectively. The convective part is addressed by a FV scheme which proves effective in treating sharp convective fronts, while the diffusive part is solved by a MFE formulation. A staggered technique is then implemented for the global solution of the coupled thermo-hydro-mechanical problem, solving iteratively the flow-deformation and the heat transport at each time step. Finally, the model is successfully experimented with in realistic applications dealing with geothermal energy extraction and injection.
NASA Astrophysics Data System (ADS)
Nielsen, Jens; d'Avezac, Mayeul; Hetherington, James; Stamatakis, Michail
2013-12-01
Ab initio kinetic Monte Carlo (KMC) simulations have been successfully applied for over two decades to elucidate the underlying physico-chemical phenomena on the surfaces of heterogeneous catalysts. These simulations necessitate detailed knowledge of the kinetics of elementary reactions constituting the reaction mechanism, and the energetics of the species participating in the chemistry. The information about the energetics is encoded in the formation energies of gas and surface-bound species, and the lateral interactions between adsorbates on the catalytic surface, which can be modeled at different levels of detail. The majority of previous works accounted for only pairwise-additive first nearest-neighbor interactions. More recently, cluster-expansion Hamiltonians incorporating long-range interactions and many-body terms have been used for detailed estimations of catalytic rate [C. Wu, D. J. Schmidt, C. Wolverton, and W. F. Schneider, J. Catal. 286, 88 (2012)]. In view of the increasing interest in accurate predictions of catalytic performance, there is a need for general-purpose KMC approaches incorporating detailed cluster expansion models for the adlayer energetics. We have addressed this need by building on the previously introduced graph-theoretical KMC framework, and we have developed Zacros, a FORTRAN2003 KMC package for simulating catalytic chemistries. To tackle the high computational cost in the presence of long-range interactions we introduce parallelization with OpenMP. We further benchmark our framework by simulating a KMC analogue of the NO oxidation system established by Schneider and co-workers [J. Catal. 286, 88 (2012)]. We show that taking into account only first nearest-neighbor interactions may lead to large errors in the prediction of the catalytic rate, whereas for accurate estimates thereof, one needs to include long-range terms in the cluster expansion.
The S-model: A highly accurate MOST model for CAD
NASA Astrophysics Data System (ADS)
Satter, J. H.
1986-09-01
A new MOST model which combines simplicity and a logical structure with a high accuracy of only 0.5-4.5% is presented. The model is suited for enhancement and depletion devices with either large or small dimensions. It includes the effects of scattering and carrier-velocity saturation as well as the influence of the intrinsic source and drain series resistance. The decrease of the drain current due to substrate bias is incorporated too. The model is in the first place intended for digital purposes. All necessary quantities are calculated in a straightforward manner without iteration. An almost entirely new way of determining the parameters is described and a new cluster parameter is introduced, which is responsible for the high accuracy of the model. The total number of parameters is 7. A still simpler β expression is derived, which is suitable for only one value of the substrate bias and contains only three parameters, while maintaining the accuracy. The way in which the parameters are determined is readily suited for automatic measurement. A simple linear regression procedure programmed in the computer, which controls the measurements, produces the parameter values.
Random generalized linear model: a highly accurate and interpretable ensemble predictor
2013-01-01
Background Ensemble predictors such as the random forest are known to have superior accuracy but their black-box predictions are difficult to interpret. In contrast, a generalized linear model (GLM) is very interpretable especially when forward feature selection is used to construct the model. However, forward feature selection tends to overfit the data and leads to low predictive accuracy. Therefore, it remains an important research goal to combine the advantages of ensemble predictors (high accuracy) with the advantages of forward regression modeling (interpretability). To address this goal several articles have explored GLM based ensemble predictors. Since limited evaluations suggested that these ensemble predictors were less accurate than alternative predictors, they have found little attention in the literature. Results Comprehensive evaluations involving hundreds of genomic data sets, the UCI machine learning benchmark data, and simulations are used to give GLM based ensemble predictors a new and careful look. A novel bootstrap aggregated (bagged) GLM predictor that incorporates several elements of randomness and instability (random subspace method, optional interaction terms, forward variable selection) often outperforms a host of alternative prediction methods including random forests and penalized regression models (ridge regression, elastic net, lasso). This random generalized linear model (RGLM) predictor provides variable importance measures that can be used to define a “thinned” ensemble predictor (involving few features) that retains excellent predictive accuracy. Conclusion RGLM is a state of the art predictor that shares the advantages of a random forest (excellent predictive accuracy, feature importance measures, out-of-bag estimates of accuracy) with those of a forward selected generalized linear model (interpretability). These methods are implemented in the freely available R software package randomGLM. PMID:23323760
NASA Astrophysics Data System (ADS)
Dale, Andy; Stolpovsky, Konstantin; Wallmann, Klaus
2016-04-01
The recycling and burial of biogenic material in the sea floor plays a key role in the regulation of ocean chemistry. Proper consideration of these processes in ocean biogeochemical models is becoming increasingly recognized as an important step in model validation and prediction. However, the rate of organic matter remineralization in sediments and the benthic flux of redox-sensitive elements are difficult to predict a priori. In this communication, examples of empirical benthic flux models that can be coupled to earth system models to predict sediment-water exchange in the open ocean are presented. Large uncertainties hindering further progress in this field include knowledge of the reactivity of organic carbon reaching the sediment, the importance of episodic variability in bottom water chemistry and particle rain rates (for both the deep-sea and margins) and the role of benthic fauna. How do we meet the challenge?
Heuijerjans, Ashley; Matikainen, Marko K.; Julkunen, Petro; Eliasson, Pernilla; Aspenberg, Per; Isaksson, Hanna
2015-01-01
Background Computational models of Achilles tendons can help understanding how healthy tendons are affected by repetitive loading and how the different tissue constituents contribute to the tendon’s biomechanical response. However, available models of Achilles tendon are limited in their description of the hierarchical multi-structural composition of the tissue. This study hypothesised that a poroviscoelastic fibre-reinforced model, previously successful in capturing cartilage biomechanical behaviour, can depict the biomechanical behaviour of the rat Achilles tendon found experimentally. Materials and Methods We developed a new material model of the Achilles tendon, which considers the tendon’s main constituents namely: water, proteoglycan matrix and collagen fibres. A hyperelastic formulation of the proteoglycan matrix enabled computations of large deformations of the tendon, and collagen fibres were modelled as viscoelastic. Specimen-specific finite element models were created of 9 rat Achilles tendons from an animal experiment and simulations were carried out following a repetitive tensile loading protocol. The material model parameters were calibrated against data from the rats by minimising the root mean squared error (RMS) between experimental force data and model output. Results and Conclusions All specimen models were successfully fitted to experimental data with high accuracy (RMS 0.42-1.02). Additional simulations predicted more compliant and soft tendon behaviour at reduced strain-rates compared to higher strain-rates that produce a stiff and brittle tendon response. Stress-relaxation simulations exhibited strain-dependent stress-relaxation behaviour where larger strains produced slower relaxation rates compared to smaller strain levels. Our simulations showed that the collagen fibres in the Achilles tendon are the main load-bearing component during tensile loading, where the orientation of the collagen fibres plays an important role for the tendon
Franck, Christopher T; Koffarnus, Mikhail N; House, Leanna L; Bickel, Warren K
2015-01-01
The study of delay discounting, or valuation of future rewards as a function of delay, has contributed to understanding the behavioral economics of addiction. Accurate characterization of discounting can be furthered by statistical model selection given that many functions have been proposed to measure future valuation of rewards. The present study provides a convenient Bayesian model selection algorithm that selects the most probable discounting model among a set of candidate models chosen by the researcher. The approach assigns the most probable model for each individual subject. Importantly, effective delay 50 (ED50) functions as a suitable unifying measure that is computable for and comparable between a number of popular functions, including both one- and two-parameter models. The combined model selection/ED50 approach is illustrated using empirical discounting data collected from a sample of 111 undergraduate students with models proposed by Laibson (1997); Mazur (1987); Myerson & Green (1995); Rachlin (2006); and Samuelson (1937). Computer simulation suggests that the proposed Bayesian model selection approach outperforms the single model approach when data truly arise from multiple models. When a single model underlies all participant data, the simulation suggests that the proposed approach fares no worse than the single model approach.
Varghese, Bino; Short, David; Penmetsa, Ravi; Goswami, Tarun; Hangartner, Thomas
2011-04-29
Finite element (FE) models of long bones constructed from computed-tomography (CT) data are emerging as an invaluable tool in the field of bone biomechanics. However, the performance of such FE models is highly dependent on the accurate capture of geometry and appropriate assignment of material properties. In this study, a combined numerical-experimental study is performed comparing FE-predicted surface strains with strain-gauge measurements. Thirty-six major, cadaveric, long bones (humerus, radius, femur and tibia), which cover a wide range of bone sizes, were tested under three-point bending and torsion. The FE models were constructed from trans-axial volumetric CT scans, and the segmented bone images were corrected for partial-volume effects. The material properties (Young's modulus for cortex, density-modulus relationship for trabecular bone and Poisson's ratio) were calibrated by minimizing the error between experiments and simulations among all bones. The R(2) values of the measured strains versus load under three-point bending and torsion were 0.96-0.99 and 0.61-0.99, respectively, for all bones in our dataset. The errors of the calculated FE strains in comparison to those measured using strain gauges in the mechanical tests ranged from -6% to 7% under bending and from -37% to 19% under torsion. The observation of comparatively low errors and high correlations between the FE-predicted strains and the experimental strains, across the various types of bones and loading conditions (bending and torsion), validates our approach to bone segmentation and our choice of material properties.
System level permeability modeling of porous hydrogen storage materials.
Kanouff, Michael P.; Dedrick, Daniel E.; Voskuilen, Tyler
2010-01-01
A permeability model for hydrogen transport in a porous material is successfully applied to both laboratory-scale and vehicle-scale sodium alanate hydrogen storage systems. The use of a Knudsen number dependent relationship for permeability of the material in conjunction with a constant area fraction channeling model is shown to accurately predict hydrogen flow through the reactors. Generally applicable model parameters were obtained by numerically fitting experimental measurements from reactors of different sizes and aspect ratios. The degree of channeling was experimentally determined from the measurements and found to be 2.08% of total cross-sectional area. Use of this constant area channeling model and the Knudsen dependent Young & Todd permeability model allows for accurate prediction of the hydrogen uptake performance of full-scale sodium alanate and similar metal hydride systems.
NASA Astrophysics Data System (ADS)
Kopparla, P.; Natraj, V.; Shia, R. L.; Spurr, R. J. D.; Crisp, D.; Yung, Y. L.
2015-12-01
Radiative transfer (RT) computations form the engine of atmospheric retrieval codes. However, full treatment of RT processes is computationally expensive, prompting usage of two-stream approximations in current exoplanetary atmospheric retrieval codes [Line et al., 2013]. Natraj et al. [2005, 2010] and Spurr and Natraj [2013] demonstrated the ability of a technique using principal component analysis (PCA) to speed up RT computations. In the PCA method for RT performance enhancement, empirical orthogonal functions are developed for binned sets of inherent optical properties that possess some redundancy; costly multiple-scattering RT calculations are only done for those few optical states corresponding to the most important principal components, and correction factors are applied to approximate radiation fields. Kopparla et al. [2015, in preparation] extended the PCA method to a broadband spectral region from the ultraviolet to the shortwave infrared (0.3-3 micron), accounting for major gas absorptions in this region. Here, we apply the PCA method to a some typical (exo-)planetary retrieval problems. Comparisons between the new model, called Universal Principal Component Analysis Radiative Transfer (UPCART) model, two-stream models and line-by-line RT models are performed, for spectral radiances, spectral fluxes and broadband fluxes. Each of these are calculated at the top of the atmosphere for several scenarios with varying aerosol types, extinction and scattering optical depth profiles, and stellar and viewing geometries. We demonstrate that very accurate radiance and flux estimates can be obtained, with better than 1% accuracy in all spectral regions and better than 0.1% in most cases, as compared to a numerically exact line-by-line RT model. The accuracy is enhanced when the results are convolved to typical instrument resolutions. The operational speed and accuracy of UPCART can be further improved by optimizing binning schemes and parallelizing the codes, work
NASA Astrophysics Data System (ADS)
Guerlet, Sandrine; Spiga, A.; Sylvestre, M.; Fouchet, T.; Millour, E.; Wordsworth, R.; Leconte, J.; Forget, F.
2013-10-01
Recent observations of Saturn’s stratospheric thermal structure and composition revealed new phenomena: an equatorial oscillation in temperature, reminiscent of the Earth's Quasi-Biennal Oscillation ; strong meridional contrasts of hydrocarbons ; a warm “beacon” associated with the powerful 2010 storm. Those signatures cannot be reproduced by 1D photochemical and radiative models and suggest that atmospheric dynamics plays a key role. This motivated us to develop a complete 3D General Circulation Model (GCM) for Saturn, based on the LMDz hydrodynamical core, to explore the circulation, seasonal variability, and wave activity in Saturn's atmosphere. In order to closely reproduce Saturn's radiative forcing, a particular emphasis was put in obtaining fast and accurate radiative transfer calculations. Our radiative model uses correlated-k distributions and spectral discretization tailored for Saturn's atmosphere. We include internal heat flux, ring shadowing and aerosols. We will report on the sensitivity of the model to spectral discretization, spectroscopic databases, and aerosol scenarios (varying particle sizes, opacities and vertical structures). We will also discuss the radiative effect of the ring shadowing on Saturn's atmosphere. We will present a comparison of temperature fields obtained with this new radiative equilibrium model to that inferred from Cassini/CIRS observations. In the troposphere, our model reproduces the observed temperature knee caused by heating at the top of the tropospheric aerosol layer. In the lower stratosphere (20mbar
modeled temperature is 5-10K too low compared to measurements. This suggests that processes other than radiative heating/cooling by trace
NASA Astrophysics Data System (ADS)
Wosnik, M.; Bachant, P.
2014-12-01
Cross-flow turbines, often referred to as vertical-axis turbines, show potential for success in marine hydrokinetic (MHK) and wind energy applications, ranging from small- to utility-scale installations in tidal/ocean currents and offshore wind. As turbine designs mature, the research focus is shifting from individual devices to the optimization of turbine arrays. It would be expensive and time-consuming to conduct physical model studies of large arrays at large model scales (to achieve sufficiently high Reynolds numbers), and hence numerical techniques are generally better suited to explore the array design parameter space. However, since the computing power available today is not sufficient to conduct simulations of the flow in and around large arrays of turbines with fully resolved turbine geometries (e.g., grid resolution into the viscous sublayer on turbine blades), the turbines' interaction with the energy resource (water current or wind) needs to be parameterized, or modeled. Models used today--a common model is the actuator disk concept--are not able to predict the unique wake structure generated by cross-flow turbines. This wake structure has been shown to create "constructive" interference in some cases, improving turbine performance in array configurations, in contrast with axial-flow, or horizontal axis devices. Towards a more accurate parameterization of cross-flow turbines, an extensive experimental study was carried out using a high-resolution turbine test bed with wake measurement capability in a large cross-section tow tank. The experimental results were then "interpolated" using high-fidelity Navier--Stokes simulations, to gain insight into the turbine's near-wake. The study was designed to achieve sufficiently high Reynolds numbers for the results to be Reynolds number independent with respect to turbine performance and wake statistics, such that they can be reliably extrapolated to full scale and used for model validation. The end product of
An Approach to More Accurate Model Systems for Purple Acid Phosphatases (PAPs).
Bernhardt, Paul V; Bosch, Simone; Comba, Peter; Gahan, Lawrence R; Hanson, Graeme R; Mereacre, Valeriu; Noble, Christopher J; Powell, Annie K; Schenk, Gerhard; Wadepohl, Hubert
2015-08-01
The active site of mammalian purple acid phosphatases (PAPs) have a dinuclear iron site in two accessible oxidation states (Fe(III)2 and Fe(III)Fe(II)), and the heterovalent is the active form, involved in the regulation of phosphate and phosphorylated metabolite levels in a wide range of organisms. Therefore, two sites with different coordination geometries to stabilize the heterovalent active form and, in addition, with hydrogen bond donors to enable the fixation of the substrate and release of the product, are believed to be required for catalytically competent model systems. Two ligands and their dinuclear iron complexes have been studied in detail. The solid-state structures and properties, studied by X-ray crystallography, magnetism, and Mössbauer spectroscopy, and the solution structural and electronic properties, investigated by mass spectrometry, electronic, nuclear magnetic resonance (NMR), electron paramagnetic resonance (EPR), and Mössbauer spectroscopies and electrochemistry, are discussed in detail in order to understand the structures and relative stabilities in solution. In particular, with one of the ligands, a heterovalent Fe(III)Fe(II) species has been produced by chemical oxidation of the Fe(II)2 precursor. The phosphatase reactivities of the complexes, in particular, also of the heterovalent complex, are reported. These studies include pH-dependent as well as substrate concentration dependent studies, leading to pH profiles, catalytic efficiencies and turnover numbers, and indicate that the heterovalent diiron complex discussed here is an accurate PAP model system. PMID:26196255
Accurate assessment of mass, models and resolution by small-angle scattering
Rambo, Robert P.; Tainer, John A.
2013-01-01
Modern small angle scattering (SAS) experiments with X-rays or neutrons provide a comprehensive, resolution-limited observation of the thermodynamic state. However, methods for evaluating mass and validating SAS based models and resolution have been inadequate. Here, we define the volume-of-correlation, Vc: a SAS invariant derived from the scattered intensities that is specific to the structural state of the particle, yet independent of concentration and the requirements of a compact, folded particle. We show Vc defines a ratio, Qr, that determines the molecular mass of proteins or RNA ranging from 10 to 1,000 kDa. Furthermore, we propose a statistically robust method for assessing model-data agreements (X2free) akin to cross-validation. Our approach prevents over-fitting of the SAS data and can be used with a newly defined metric, Rsas, for quantitative evaluation of resolution. Together, these metrics (Vc, Qr, X2free, and Rsas) provide analytical tools for unbiased and accurate macromolecular structural characterizations in solution. PMID:23619693
Accurate Universal Models for the Mass Accretion Histories and Concentrations of Dark Matter Halos
NASA Astrophysics Data System (ADS)
Zhao, D. H.; Jing, Y. P.; Mo, H. J.; Börner, G.
2009-12-01
A large amount of observations have constrained cosmological parameters and the initial density fluctuation spectrum to a very high accuracy. However, cosmological parameters change with time and the power index of the power spectrum dramatically varies with mass scale in the so-called concordance ΛCDM cosmology. Thus, any successful model for its structural evolution should work well simultaneously for various cosmological models and different power spectra. We use a large set of high-resolution N-body simulations of a variety of structure formation models (scale-free, standard CDM, open CDM, and ΛCDM) to study the mass accretion histories, the mass and redshift dependence of concentrations, and the concentration evolution histories of dark matter halos. We find that there is significant disagreement between the much-used empirical models in the literature and our simulations. Based on our simulation results, we find that the mass accretion rate of a halo is tightly correlated with a simple function of its mass, the redshift, parameters of the cosmology, and of the initial density fluctuation spectrum, which correctly disentangles the effects of all these factors and halo environments. We also find that the concentration of a halo is strongly correlated with the universe age when its progenitor on the mass accretion history first reaches 4% of its current mass. According to these correlations, we develop new empirical models for both the mass accretion histories and the concentration evolution histories of dark matter halos, and the latter can also be used to predict the mass and redshift dependence of halo concentrations. These models are accurate and universal: the same set of model parameters works well for different cosmological models and for halos of different masses at different redshifts, and in the ΛCDM case the model predictions match the simulation results very well even though halo mass is traced to about 0.0005 times the final mass, when
ACCURATE UNIVERSAL MODELS FOR THE MASS ACCRETION HISTORIES AND CONCENTRATIONS OF DARK MATTER HALOS
Zhao, D. H.; Jing, Y. P.; Mo, H. J.; Boerner, G.
2009-12-10
A large amount of observations have constrained cosmological parameters and the initial density fluctuation spectrum to a very high accuracy. However, cosmological parameters change with time and the power index of the power spectrum dramatically varies with mass scale in the so-called concordance LAMBDACDM cosmology. Thus, any successful model for its structural evolution should work well simultaneously for various cosmological models and different power spectra. We use a large set of high-resolution N-body simulations of a variety of structure formation models (scale-free, standard CDM, open CDM, and LAMBDACDM) to study the mass accretion histories, the mass and redshift dependence of concentrations, and the concentration evolution histories of dark matter halos. We find that there is significant disagreement between the much-used empirical models in the literature and our simulations. Based on our simulation results, we find that the mass accretion rate of a halo is tightly correlated with a simple function of its mass, the redshift, parameters of the cosmology, and of the initial density fluctuation spectrum, which correctly disentangles the effects of all these factors and halo environments. We also find that the concentration of a halo is strongly correlated with the universe age when its progenitor on the mass accretion history first reaches 4% of its current mass. According to these correlations, we develop new empirical models for both the mass accretion histories and the concentration evolution histories of dark matter halos, and the latter can also be used to predict the mass and redshift dependence of halo concentrations. These models are accurate and universal: the same set of model parameters works well for different cosmological models and for halos of different masses at different redshifts, and in the LAMBDACDM case the model predictions match the simulation results very well even though halo mass is traced to about 0.0005 times the final mass
HYPERELASTIC MODELS FOR GRANULAR MATERIALS
Humrickhouse, Paul W; Corradini, Michael L
2009-01-29
A continuum framework for modeling of dust mobilization and transport, and the behavior of granular systems in general, has been reviewed, developed and evaluated for reactor design applications. The large quantities of micron-sized particles expected in the international fusion reactor design, ITER, will accumulate into piles and layers on surfaces, which are large relative to the individual particle size; thus, particle-particle, rather than particle-surface, interactions will determine the behavior of the material in bulk, and a continuum approach is necessary and justified in treating the phenomena of interest; e.g., particle resuspension and transport. The various constitutive relations that characterize these solid particle interactions in dense granular flows have been discussed previously, but prior to mobilization their behavior is not even fluid. Even in the absence of adhesive forces between particles, dust or sand piles can exist in static equilibrium under gravity and other forces, e.g., fluid shear. Their behavior is understood to be elastic, though not linear. The recent “granular elasticity” theory proposes a non-linear elastic model based on “Hertz contacts” between particles; the theory identifies the Coulomb yield condition as a requirement for thermodynamic stability, and has successfully reproduced experimental results for stress distributions in sand piles. The granular elasticity theory is developed and implemented in a stand- alone model and then implemented as part of a finite element model, ABAQUS, to determine the stress distributions in dust piles subjected to shear by a fluid flow. We identify yield with the onset of mobilization, and establish, for a given dust pile and flow geometry, the threshold pressure (force) conditions on the surface due to flow required to initiate it. While the granular elasticity theory applies strictly to cohesionless granular materials, attractive forces are clearly important in the interaction of
Accurate numerical forward model for optimal retracking of SIRAL2 SAR echoes over open ocean
NASA Astrophysics Data System (ADS)
Phalippou, L.; Demeestere, F.
2011-12-01
The SAR mode of SIRAL-2 on board Cryosat-2 has been designed to measure primarily sea-ice and continental ice (Wingham et al. 2005). In 2005, K. Raney (KR, 2005) pointed out the improvements brought by SAR altimeter for open ocean. KR results were mostly based on 'rule of thumb' considerations on speckle noise reduction due to the higher PRF and to speckle decorrelation after SAR processing. In 2007, Phalippou and Enjolras (PE,2007) provided the theoretical background for optimal retracking of SAR echoes over ocean with a focus on the forward modelling of the power-waveforms. The accuracies of geophysical parameters (range, significant wave heights, and backscattering coefficient) retrieved from SAR altimeter data were derived accounting for SAR echo shape and speckle noise accurate modelling. The step forward to optimal retracking using numerical forward model (NFM) was also pointed out. NFM of the power waveform avoids analytical approximation, a warranty to minimise the geophysical dependent biases in the retrieval. NFM have been used for many years, in operational meteorology in particular, for retrieving temperature and humidity profiles from IR and microwave radiometers as the radiative transfer function is complex (Eyre, 1989). So far this technique was not used in the field of ocean conventional altimetry as analytical models (e.g. Brown's model for instance) were found to give sufficient accuracy. However, although NFM seems desirable even for conventional nadir altimetry, it becomes inevitable if one wish to process SAR altimeter data as the transfer function is too complex to be approximated by a simple analytical function. This was clearly demonstrated in PE 2007. The paper describes the background to SAR data retracking over open ocean. Since PE 2007 improvements have been brought to the forward model and it is shown that the altimeter on-ground and in flight characterisation (e.g antenna pattern range impulse response, azimuth impulse response
Dynamic Characterization and Modeling of Potting Materials for Electronics Assemblies
NASA Astrophysics Data System (ADS)
Joshi, Vasant; Lee, Gilbert; Santiago, Jaime
2015-06-01
Prediction of survivability of encapsulated electronic components subject to impact relies on accurate modeling. Both static and dynamic characterization of encapsulation material is needed to generate a robust material model. Current focus is on potting materials to mitigate high rate loading on impact. In this effort, encapsulation scheme consists of layers of polymeric material Sylgard 184 and Triggerbond Epoxy-20-3001. Experiments conducted for characterization of materials include conventional tension and compression tests, Hopkinson bar, dynamic material analyzer (DMA) and a non-conventional accelerometer based resonance tests for obtaining high frequency data. For an ideal material, data can be fitted to Williams-Landel-Ferry (WLF) model. A new temperature-time shift (TTS) macro was written to compare idealized temperature shift factor (WLF model) with experimental incremental shift factors. Deviations can be observed by comparison of experimental data with the model fit to determine the actual material behavior. Similarly, another macro written for obtaining Ogden model parameter from Hopkinson Bar tests indicates deviations from experimental high strain rate data. In this paper, experimental results for different materials used for mitigating impact, and ways to combine data from resonance, DMA and Hopkinson bar together with modeling refinements will be presented.
Modeling of Non-Gravitational Forces for Precise and Accurate Orbit Determination
NASA Astrophysics Data System (ADS)
Hackel, Stefan; Gisinger, Christoph; Steigenberger, Peter; Balss, Ulrich; Montenbruck, Oliver; Eineder, Michael
2014-05-01
Remote sensing satellites support a broad range of scientific and commercial applications. The two radar imaging satellites TerraSAR-X and TanDEM-X provide spaceborne Synthetic Aperture Radar (SAR) and interferometric SAR data with a very high accuracy. The precise reconstruction of the satellite's trajectory is based on the Global Positioning System (GPS) measurements from a geodetic-grade dual-frequency Integrated Geodetic and Occultation Receiver (IGOR) onboard the spacecraft. The increasing demand for precise radar products relies on validation methods, which require precise and accurate orbit products. An analysis of the orbit quality by means of internal and external validation methods on long and short timescales shows systematics, which reflect deficits in the employed force models. Following the proper analysis of this deficits, possible solution strategies are highlighted in the presentation. The employed Reduced Dynamic Orbit Determination (RDOD) approach utilizes models for gravitational and non-gravitational forces. A detailed satellite macro model is introduced to describe the geometry and the optical surface properties of the satellite. Two major non-gravitational forces are the direct and the indirect Solar Radiation Pressure (SRP). The satellite TerraSAR-X flies on a dusk-dawn orbit with an altitude of approximately 510 km above ground. Due to this constellation, the Sun almost constantly illuminates the satellite, which causes strong across-track accelerations on the plane rectangular to the solar rays. The indirect effect of the solar radiation is called Earth Radiation Pressure (ERP). This force depends on the sunlight, which is reflected by the illuminated Earth surface (visible spectra) and the emission of the Earth body in the infrared spectra. Both components of ERP require Earth models to describe the optical properties of the Earth surface. Therefore, the influence of different Earth models on the orbit quality is assessed. The scope of
Theoretical Models of Spintronic Materials
NASA Astrophysics Data System (ADS)
Damewood, Liam James
In the past three decades, spintronic devices have played an important technological role. Half-metallic alloys have drawn much attention due to their special properties and promised spintronic applications. This dissertation describes some theoretical techniques used in first-principal calculations of alloys that may be useful for spintronic device applications with an emphasis on half-metallic ferromagnets. I consider three types of simple spintronic materials using a wide range of theoretical techniques. They are (a) transition metal based half-Heusler alloys, like CrMnSb, where the ordering of the two transition metal elements within the unit cell can cause the material to be ferromagnetic semiconductors or semiconductors with zero net magnetic moment, (b) half-Heusler alloys involving Li, like LiMnSi, where the Li stabilizes the structure and increases the magnetic moment of zinc blende half-metals by one Bohr magneton per formula unit, and (c) zinc blende alloys, like CrAs, where many-body techniques improve the fundamental gap by considering the physical effects of the local field. Also, I provide a survey of the theoretical models and numerical methods used to treat the above systems.
Dai, Daoxin; He, Sailing
2004-12-01
An accurate two-dimensional (2D) model is introduced for the simulation of an arrayed-waveguide grating (AWG) demultiplexer by integrating the field distribution along the vertical direction. The equivalent 2D model has almost the same accuracy as the original three-dimensional model and is more accurate for the AWG considered here than the conventional 2D model based on the effective-index method. To further improve the computational efficiency, the reciprocity theory is applied to the optimal design of a flat-top AWG demultiplexer with a special input structure.
Stable, accurate and efficient computation of normal modes for horizontal stratified models
NASA Astrophysics Data System (ADS)
Wu, Bo; Chen, Xiaofei
2016-06-01
We propose an adaptive root-determining strategy that is very useful when dealing with trapped modes or Stoneley modes whose energies become very insignificant on the free surface in the presence of low-velocity layers or fluid layers in the model. Loss of modes in these cases or inaccuracy in the calculation of these modes may then be easily avoided. Built upon the generalized reflection/transmission coefficients, the concept of "family of secular functions" that we herein call "adaptive mode observers", is thus naturally introduced to implement this strategy, the underlying idea of which has been distinctly noted for the first time and may be generalized to other applications such as free oscillations or applied to other methods in use when these cases are encountered. Additionally, we have made further improvements upon the generalized reflection/transmission coefficient method; mode observers associated with only the free surface and low-velocity layers (and the fluid/solid interface if the model contains fluid layers) are adequate to guarantee no loss and high precision at the same time of any physically existent modes without excessive calculations. Finally, the conventional definition of the fundamental mode is reconsidered, which is entailed in the cases under study. Some computational aspects are remarked on. With the additional help afforded by our superior root-searching scheme and the possibility of speeding calculation using a less number of layers aided by the concept of "turning point", our algorithm is remarkably efficient as well as stable and accurate and can be used as a powerful tool for widely related applications.
Stable, accurate and efficient computation of normal modes for horizontal stratified models
NASA Astrophysics Data System (ADS)
Wu, Bo; Chen, Xiaofei
2016-08-01
We propose an adaptive root-determining strategy that is very useful when dealing with trapped modes or Stoneley modes whose energies become very insignificant on the free surface in the presence of low-velocity layers or fluid layers in the model. Loss of modes in these cases or inaccuracy in the calculation of these modes may then be easily avoided. Built upon the generalized reflection/transmission coefficients, the concept of `family of secular functions' that we herein call `adaptive mode observers' is thus naturally introduced to implement this strategy, the underlying idea of which has been distinctly noted for the first time and may be generalized to other applications such as free oscillations or applied to other methods in use when these cases are encountered. Additionally, we have made further improvements upon the generalized reflection/transmission coefficient method; mode observers associated with only the free surface and low-velocity layers (and the fluid/solid interface if the model contains fluid layers) are adequate to guarantee no loss and high precision at the same time of any physically existent modes without excessive calculations. Finally, the conventional definition of the fundamental mode is reconsidered, which is entailed in the cases under study. Some computational aspects are remarked on. With the additional help afforded by our superior root-searching scheme and the possibility of speeding calculation using a less number of layers aided by the concept of `turning point', our algorithm is remarkably efficient as well as stable and accurate and can be used as a powerful tool for widely related applications.
NASA Astrophysics Data System (ADS)
Lachaume, Regis; Rabus, Markus; Jordan, Andres
2015-08-01
In stellar interferometry, the assumption that the observables can be seen as Gaussian, independent variables is the norm. In particular, neither the optical interferometry FITS (OIFITS) format nor the most popular fitting software in the field, LITpro, offer means to specify a covariance matrix or non-Gaussian uncertainties. Interferometric observables are correlated by construct, though. Also, the calibration by an instrumental transfer function ensures that the resulting observables are not Gaussian, even if uncalibrated ones happened to be so.While analytic frameworks have been published in the past, they are cumbersome and there is no generic implementation available. We propose here a relatively simple way of dealing with correlated errors without the need to extend the OIFITS specification or making some Gaussian assumptions. By repeatedly picking at random which interferograms, which calibrator stars, and which are the errors on their diameters, and performing the data processing on the bootstrapped data, we derive a sampling of p(O), the multivariate probability density function (PDF) of the observables O. The results can be stored in a normal OIFITS file. Then, given a model m with parameters P predicting observables O = m(P), we can estimate the PDF of the model parameters f(P) = p(m(P)) by using a density estimation of the observables' PDF p.With observations repeated over different baselines, on nights several days apart, and with a significant set of calibrators systematic errors are de facto taken into account. We apply the technique to a precise and accurate assessment of stellar diameters obtained at the Very Large Telescope Interferometer with PIONIER.
Modeling of materials supply, demand and prices
NASA Technical Reports Server (NTRS)
1982-01-01
The societal, economic, and policy tradeoffs associated with materials processing and utilization, are discussed. The materials system provides the materials engineer with the system analysis required for formulate sound materials processing, utilization, and resource development policies and strategies. Materials system simulation and modeling research program including assessments of materials substitution dynamics, public policy implications, and materials process economics was expanded. This effort includes several collaborative programs with materials engineers, economists, and policy analysts. The technical and socioeconomic issues of materials recycling, input-output analysis, and technological change and productivity are examined. The major thrust areas in materials systems research are outlined.
Towards more accurate wind and solar power prediction by improving NWP model physics
NASA Astrophysics Data System (ADS)
Steiner, Andrea; Köhler, Carmen; von Schumann, Jonas; Ritter, Bodo
2014-05-01
nighttime to well mixed conditions during the day presents a big challenge to NWP models. Fast decrease and successive increase in hub-height wind speed after sunrise, and the formation of nocturnal low level jets will be discussed. For PV, the life cycle of low stratus clouds and fog is crucial. Capturing these processes correctly depends on the accurate simulation of diffusion or vertical momentum transport and the interaction with other atmospheric and soil processes within the numerical weather model. Results from Single Column Model simulations and 3d case studies will be presented. Emphasis is placed on wind forecasts; however, some references to highlights concerning the PV-developments will also be given. *) ORKA: Optimierung von Ensembleprognosen regenerativer Einspeisung für den Kürzestfristbereich am Anwendungsbeispiel der Netzsicherheitsrechnungen **) EWeLiNE: Erstellung innovativer Wetter- und Leistungsprognosemodelle für die Netzintegration wetterabhängiger Energieträger, www.projekt-eweline.de
Accurate prediction of the refractive index of polymers using first principles and data modeling
NASA Astrophysics Data System (ADS)
Afzal, Mohammad Atif Faiz; Cheng, Chong; Hachmann, Johannes
Organic polymers with a high refractive index (RI) have recently attracted considerable interest due to their potential application in optical and optoelectronic devices. The ability to tailor the molecular structure of polymers is the key to increasing the accessible RI values. Our work concerns the creation of predictive in silico models for the optical properties of organic polymers, the screening of large-scale candidate libraries, and the mining of the resulting data to extract the underlying design principles that govern their performance. This work was set up to guide our experimentalist partners and allow them to target the most promising candidates. Our model is based on the Lorentz-Lorenz equation and thus includes the polarizability and number density values for each candidate. For the former, we performed a detailed benchmark study of different density functionals, basis sets, and the extrapolation scheme towards the polymer limit. For the number density we devised an exceedingly efficient machine learning approach to correlate the polymer structure and the packing fraction in the bulk material. We validated the proposed RI model against the experimentally known RI values of 112 polymers. We could show that the proposed combination of physical and data modeling is both successful and highly economical to characterize a wide range of organic polymers, which is a prerequisite for virtual high-throughput screening.
Toward accurate tooth segmentation from computed tomography images using a hybrid level set model
Gan, Yangzhou; Zhao, Qunfei; Xia, Zeyang E-mail: jing.xiong@siat.ac.cn; Hu, Ying; Xiong, Jing E-mail: jing.xiong@siat.ac.cn; Zhang, Jianwei
2015-01-15
Purpose: A three-dimensional (3D) model of the teeth provides important information for orthodontic diagnosis and treatment planning. Tooth segmentation is an essential step in generating the 3D digital model from computed tomography (CT) images. The aim of this study is to develop an accurate and efficient tooth segmentation method from CT images. Methods: The 3D dental CT volumetric images are segmented slice by slice in a two-dimensional (2D) transverse plane. The 2D segmentation is composed of a manual initialization step and an automatic slice by slice segmentation step. In the manual initialization step, the user manually picks a starting slice and selects a seed point for each tooth in this slice. In the automatic slice segmentation step, a developed hybrid level set model is applied to segment tooth contours from each slice. Tooth contour propagation strategy is employed to initialize the level set function automatically. Cone beam CT (CBCT) images of two subjects were used to tune the parameters. Images of 16 additional subjects were used to validate the performance of the method. Volume overlap metrics and surface distance metrics were adopted to assess the segmentation accuracy quantitatively. The volume overlap metrics were volume difference (VD, mm{sup 3}) and Dice similarity coefficient (DSC, %). The surface distance metrics were average symmetric surface distance (ASSD, mm), RMS (root mean square) symmetric surface distance (RMSSSD, mm), and maximum symmetric surface distance (MSSD, mm). Computation time was recorded to assess the efficiency. The performance of the proposed method has been compared with two state-of-the-art methods. Results: For the tested CBCT images, the VD, DSC, ASSD, RMSSSD, and MSSD for the incisor were 38.16 ± 12.94 mm{sup 3}, 88.82 ± 2.14%, 0.29 ± 0.03 mm, 0.32 ± 0.08 mm, and 1.25 ± 0.58 mm, respectively; the VD, DSC, ASSD, RMSSSD, and MSSD for the canine were 49.12 ± 9.33 mm{sup 3}, 91.57 ± 0.82%, 0.27 ± 0.02 mm, 0
Watson, Charles M; Francis, Gamal R
2015-07-01
Hollow copper models painted to match the reflectance of the animal subject are standard in thermal ecology research. While the copper electroplating process results in accurate models, it is relatively time consuming, uses caustic chemicals, and the models are often anatomically imprecise. Although the decreasing cost of 3D printing can potentially allow the reproduction of highly accurate models, the thermal performance of 3D printed models has not been evaluated. We compared the cost, accuracy, and performance of both copper and 3D printed lizard models and found that the performance of the models were statistically identical in both open and closed habitats. We also find that 3D models are more standard, lighter, durable, and inexpensive, than the copper electroformed models. PMID:25965016
Towards accurate kinetic modeling of prompt NO formation in hydrocarbon flames via the NCN pathway
Sutton, Jeffrey A.; Fleming, James W.
2008-08-15
A basic kinetic mechanism that can predict the appropriate prompt-NO precursor NCN, as shown by experiment, with relative accuracy while still producing postflame NO results that can be calculated as accurately as or more accurately than through the former HCN pathway is presented for the first time. The basic NCN submechanism should be a starting point for future NCN kinetic and prompt NO formation refinement.
Horner, Marc; Muralikrishnan, R.
2010-01-01
ABSTRACT Purpose A computational fluid dynamics (CFD) study examined the impact of particle size on dissolution rate and residence of intravitreal suspension depots of Triamcinolone Acetonide (TAC). Methods A model for the rabbit eye was constructed using insights from high-resolution NMR imaging studies (Sawada 2002). The current model was compared to other published simulations in its ability to predict clearance of various intravitreally injected materials. Suspension depots were constructed explicitly rendering individual particles in various configurations: 4 or 16 mg drug confined to a 100 μL spherical depot, or 4 mg exploded to fill the entire vitreous. Particle size was reduced systematically in each configuration. The convective diffusion/dissolution process was simulated using a multiphase model. Results Release rate became independent of particle diameter below a certain value. The size-independent limits occurred for particle diameters ranging from 77 to 428 μM depending upon the depot configuration. Residence time predicted for the spherical depots in the size-independent limit was comparable to that observed in vivo. Conclusions Since the size-independent limit was several-fold greater than the particle size of commercially available pharmaceutical TAC suspensions, differences in particle size amongst such products are predicted to be immaterial to their duration or performance. PMID:20467888
NASA Astrophysics Data System (ADS)
Infantino, Angelo; Marengo, Mario; Baschetti, Serafina; Cicoria, Gianfranco; Longo Vaschetto, Vittorio; Lucconi, Giulia; Massucci, Piera; Vichi, Sara; Zagni, Federico; Mostacci, Domiziano
2015-11-01
Biomedical cyclotrons for production of Positron Emission Tomography (PET) radionuclides and radiotherapy with hadrons or ions are widely diffused and established in hospitals as well as in industrial facilities and research sites. Guidelines for site planning and installation, as well as for radiation protection assessment, are given in a number of international documents; however, these well-established guides typically offer analytic methods of calculation of both shielding and materials activation, in approximate or idealized geometry set up. The availability of Monte Carlo codes with accurate and up-to-date libraries for transport and interactions of neutrons and charged particles at energies below 250 MeV, together with the continuously increasing power of nowadays computers, makes systematic use of simulations with realistic geometries possible, yielding equipment and site specific evaluation of the source terms, shielding requirements and all quantities relevant to radiation protection. In this work, the well-known Monte Carlo code FLUKA was used to simulate two representative models of cyclotron for PET radionuclides production, including their targetry; and one type of proton therapy cyclotron including the energy selection system. Simulations yield estimates of various quantities of radiological interest, including the effective dose distribution around the equipment, the effective number of neutron produced per incident proton and the activation of target materials, the structure of the cyclotron, the energy degrader, the vault walls and the soil. The model was validated against experimental measurements and comparison with well-established reference data. Neutron ambient dose equivalent H*(10) was measured around a GE PETtrace cyclotron: an average ratio between experimental measurement and simulations of 0.99±0.07 was found. Saturation yield of 18F, produced by the well-known 18O(p,n)18F reaction, was calculated and compared with the IAEA recommended
Material point method modeling in oil and gas reservoirs
Vanderheyden, William Brian; Zhang, Duan
2016-06-28
A computer system and method of simulating the behavior of an oil and gas reservoir including changes in the margins of frangible solids. A system of equations including state equations such as momentum, and conservation laws such as mass conservation and volume fraction continuity, are defined and discretized for at least two phases in a modeled volume, one of which corresponds to frangible material. A material point model technique for numerically solving the system of discretized equations, to derive fluid flow at each of a plurality of mesh nodes in the modeled volume, and the velocity of at each of a plurality of particles representing the frangible material in the modeled volume. A time-splitting technique improves the computational efficiency of the simulation while maintaining accuracy on the deformation scale. The method can be applied to derive accurate upscaled model equations for larger volume scale simulations.
Bayne, C.K.; Angelini, P.
1981-08-01
Theoretical and experimental studies compared the abilities of volumetric and gravimetric dispensers to dispense accurately fissile and fertile fuel particles. Such devices are being developed for the fabrication of sphere-pac fuel rods for high-temperature gas-cooled light water and fast breeder reactors. The theoretical examination suggests that, although the fuel particles are dispensed more accurately by the gravimetric dispenser, the amount of nuclear material in the fuel particles dispensed by the two methods is not significantly different. The experimental results demonstrated that the volumetric dispenser can dispense both fuel particles and nuclear materials that meet standards for fabricating fuel rods. Performance of the more complex gravimetric dispenser was not significantly better than that of the simple yet accurate volumetric dispenser.
EPR-based material modelling of soils
NASA Astrophysics Data System (ADS)
Faramarzi, Asaad; Alani, Amir M.
2013-04-01
In the past few decades, as a result of the rapid developments in computational software and hardware, alternative computer aided pattern recognition approaches have been introduced to modelling many engineering problems, including constitutive modelling of materials. The main idea behind pattern recognition systems is that they learn adaptively from experience and extract various discriminants, each appropriate for its purpose. In this work an approach is presented for developing material models for soils based on evolutionary polynomial regression (EPR). EPR is a recently developed hybrid data mining technique that searches for structured mathematical equations (representing the behaviour of a system) using genetic algorithm and the least squares method. Stress-strain data from triaxial tests are used to train and develop EPR-based material models for soil. The developed models are compared with some of the well-known conventional material models and it is shown that EPR-based models can provide a better prediction for the behaviour of soils. The main benefits of using EPR-based material models are that it provides a unified approach to constitutive modelling of all materials (i.e., all aspects of material behaviour can be implemented within a unified environment of an EPR model); it does not require any arbitrary choice of constitutive (mathematical) models. In EPR-based material models there are no material parameters to be identified. As the model is trained directly from experimental data therefore, EPR-based material models are the shortest route from experimental research (data) to numerical modelling. Another advantage of EPR-based constitutive model is that as more experimental data become available, the quality of the EPR prediction can be improved by learning from the additional data, and therefore, the EPR model can become more effective and robust. The developed EPR-based material models can be incorporated in finite element (FE) analysis.
A generalized methodology to characterize composite materials for pyrolysis models
NASA Astrophysics Data System (ADS)
McKinnon, Mark B.
The predictive capabilities of computational fire models have improved in recent years such that models have become an integral part of many research efforts. Models improve the understanding of the fire risk of materials and may decrease the number of expensive experiments required to assess the fire hazard of a specific material or designed space. A critical component of a predictive fire model is the pyrolysis sub-model that provides a mathematical representation of the rate of gaseous fuel production from condensed phase fuels given a heat flux incident to the material surface. The modern, comprehensive pyrolysis sub-models that are common today require the definition of many model parameters to accurately represent the physical description of materials that are ubiquitous in the built environment. Coupled with the increase in the number of parameters required to accurately represent the pyrolysis of materials is the increasing prevalence in the built environment of engineered composite materials that have never been measured or modeled. The motivation behind this project is to develop a systematic, generalized methodology to determine the requisite parameters to generate pyrolysis models with predictive capabilities for layered composite materials that are common in industrial and commercial applications. This methodology has been applied to four common composites in this work that exhibit a range of material structures and component materials. The methodology utilizes a multi-scale experimental approach in which each test is designed to isolate and determine a specific subset of the parameters required to define a material in the model. Data collected in simultaneous thermogravimetry and differential scanning calorimetry experiments were analyzed to determine the reaction kinetics, thermodynamic properties, and energetics of decomposition for each component of the composite. Data collected in microscale combustion calorimetry experiments were analyzed to
Chemical vapor deposition modeling for high temperature materials
NASA Technical Reports Server (NTRS)
Goekoglu, Sueleyman
1992-01-01
The formalism for the accurate modeling of chemical vapor deposition (CVD) processes has matured based on the well established principles of transport phenomena and chemical kinetics in the gas phase and on surfaces. The utility and limitations of such models are discussed in practical applications for high temperature structural materials. Attention is drawn to the complexities and uncertainties in chemical kinetics. Traditional approaches based on only equilibrium thermochemistry and/or transport phenomena are defended as useful tools, within their validity, for engineering purposes. The role of modeling is discussed within the context of establishing the link between CVD process parameters and material microstructures/properties. It is argued that CVD modeling is an essential part of designing CVD equipment and controlling/optimizing CVD processes for the production and/or coating of high performance structural materials.
Chowdhury, Amor; Sarjaš, Andrej
2016-01-01
The presented paper describes accurate distance measurement for a field-sensed magnetic suspension system. The proximity measurement is based on a Hall effect sensor. The proximity sensor is installed directly on the lower surface of the electro-magnet, which means that it is very sensitive to external magnetic influences and disturbances. External disturbances interfere with the information signal and reduce the usability and reliability of the proximity measurements and, consequently, the whole application operation. A sensor fusion algorithm is deployed for the aforementioned reasons. The sensor fusion algorithm is based on the Unscented Kalman Filter, where a nonlinear dynamic model was derived with the Finite Element Modelling approach. The advantage of such modelling is a more accurate dynamic model parameter estimation, especially in the case when the real structure, materials and dimensions of the real-time application are known. The novelty of the paper is the design of a compact electro-magnetic actuator with a built-in low cost proximity sensor for accurate proximity measurement of the magnetic object. The paper successively presents a modelling procedure with the finite element method, design and parameter settings of a sensor fusion algorithm with Unscented Kalman Filter and, finally, the implementation procedure and results of real-time operation. PMID:27649197
Chowdhury, Amor; Sarjaš, Andrej
2016-01-01
The presented paper describes accurate distance measurement for a field-sensed magnetic suspension system. The proximity measurement is based on a Hall effect sensor. The proximity sensor is installed directly on the lower surface of the electro-magnet, which means that it is very sensitive to external magnetic influences and disturbances. External disturbances interfere with the information signal and reduce the usability and reliability of the proximity measurements and, consequently, the whole application operation. A sensor fusion algorithm is deployed for the aforementioned reasons. The sensor fusion algorithm is based on the Unscented Kalman Filter, where a nonlinear dynamic model was derived with the Finite Element Modelling approach. The advantage of such modelling is a more accurate dynamic model parameter estimation, especially in the case when the real structure, materials and dimensions of the real-time application are known. The novelty of the paper is the design of a compact electro-magnetic actuator with a built-in low cost proximity sensor for accurate proximity measurement of the magnetic object. The paper successively presents a modelling procedure with the finite element method, design and parameter settings of a sensor fusion algorithm with Unscented Kalman Filter and, finally, the implementation procedure and results of real-time operation. PMID:27649197
Chowdhury, Amor; Sarjaš, Andrej
2016-09-15
The presented paper describes accurate distance measurement for a field-sensed magnetic suspension system. The proximity measurement is based on a Hall effect sensor. The proximity sensor is installed directly on the lower surface of the electro-magnet, which means that it is very sensitive to external magnetic influences and disturbances. External disturbances interfere with the information signal and reduce the usability and reliability of the proximity measurements and, consequently, the whole application operation. A sensor fusion algorithm is deployed for the aforementioned reasons. The sensor fusion algorithm is based on the Unscented Kalman Filter, where a nonlinear dynamic model was derived with the Finite Element Modelling approach. The advantage of such modelling is a more accurate dynamic model parameter estimation, especially in the case when the real structure, materials and dimensions of the real-time application are known. The novelty of the paper is the design of a compact electro-magnetic actuator with a built-in low cost proximity sensor for accurate proximity measurement of the magnetic object. The paper successively presents a modelling procedure with the finite element method, design and parameter settings of a sensor fusion algorithm with Unscented Kalman Filter and, finally, the implementation procedure and results of real-time operation.
Mathematical and Numerical Analyses of Peridynamics for Multiscale Materials Modeling
Du, Qiang
2014-11-12
The rational design of materials, the development of accurate and efficient material simulation algorithms, and the determination of the response of materials to environments and loads occurring in practice all require an understanding of mechanics at disparate spatial and temporal scales. The project addresses mathematical and numerical analyses for material problems for which relevant scales range from those usually treated by molecular dynamics all the way up to those most often treated by classical elasticity. The prevalent approach towards developing a multiscale material model couples two or more well known models, e.g., molecular dynamics and classical elasticity, each of which is useful at a different scale, creating a multiscale multi-model. However, the challenges behind such a coupling are formidable and largely arise because the atomistic and continuum models employ nonlocal and local models of force, respectively. The project focuses on a multiscale analysis of the peridynamics materials model. Peridynamics can be used as a transition between molecular dynamics and classical elasticity so that the difficulties encountered when directly coupling those two models are mitigated. In addition, in some situations, peridynamics can be used all by itself as a material model that accurately and efficiently captures the behavior of materials over a wide range of spatial and temporal scales. Peridynamics is well suited to these purposes because it employs a nonlocal model of force, analogous to that of molecular dynamics; furthermore, at sufficiently large length scales and assuming smooth deformation, peridynamics can be approximated by classical elasticity. The project will extend the emerging mathematical and numerical analysis of peridynamics. One goal is to develop a peridynamics-enabled multiscale multi-model that potentially provides a new and more extensive mathematical basis for coupling classical elasticity and molecular dynamics, thus enabling next
Hysteresis Modeling in Magnetostrictive Materials Via Preisach Operators
NASA Technical Reports Server (NTRS)
Smith, R. C.
1997-01-01
A phenomenological characterization of hysteresis in magnetostrictive materials is presented. Such hysteresis is due to both the driving magnetic fields and stress relations within the material and is significant throughout, most of the drive range of magnetostrictive transducers. An accurate characterization of the hysteresis and material nonlinearities is necessary, to fully utilize the actuator/sensor capabilities of the magnetostrictive materials. Such a characterization is made here in the context of generalized Preisach operators. This yields a framework amenable to proving the well-posedness of structural models that incorporate the magnetostrictive transducers. It also provides a natural setting in which to develop practical approximation techniques. An example illustrating this framework in the context of a Timoshenko beam model is presented.
Material model library for explicit numerical codes
Hofmann, R.; Dial, B.W.
1982-08-01
A material model logic structure has been developed which is useful for most explicit finite-difference and explicit finite-element Lagrange computer codes. This structure has been implemented and tested in the STEALTH codes to provide an example for researchers who wish to implement it in generically similar codes. In parallel with these models, material parameter libraries have been created for the implemented models for materials which are often needed in DoD applications.
Modeling of laser interactions with composite materials
Rubenchik, Alexander M.; Boley, Charles D.
2013-05-07
In this study, we develop models of laser interactions with composite materials consisting of fibers embedded within a matrix. A ray-trace model is shown to determine the absorptivity, absorption depth, and optical power enhancement within the material, as well as the angular distribution of the reflected light. We also develop a macroscopic model, which provides physical insight and overall results. We show that the parameters in this model can be determined from the ray trace model.
Dunn, Nicholas J. H.; Noid, W. G.
2015-12-28
The present work investigates the capability of bottom-up coarse-graining (CG) methods for accurately modeling both structural and thermodynamic properties of all-atom (AA) models for molecular liquids. In particular, we consider 1, 2, and 3-site CG models for heptane, as well as 1 and 3-site CG models for toluene. For each model, we employ the multiscale coarse-graining method to determine interaction potentials that optimally approximate the configuration dependence of the many-body potential of mean force (PMF). We employ a previously developed “pressure-matching” variational principle to determine a volume-dependent contribution to the potential, U{sub V}(V), that approximates the volume-dependence of the PMF. We demonstrate that the resulting CG models describe AA density fluctuations with qualitative, but not quantitative, accuracy. Accordingly, we develop a self-consistent approach for further optimizing U{sub V}, such that the CG models accurately reproduce the equilibrium density, compressibility, and average pressure of the AA models, although the CG models still significantly underestimate the atomic pressure fluctuations. Additionally, by comparing this array of models that accurately describe the structure and thermodynamic pressure of heptane and toluene at a range of different resolutions, we investigate the impact of bottom-up coarse-graining upon thermodynamic properties. In particular, we demonstrate that U{sub V} accounts for the reduced cohesion in the CG models. Finally, we observe that bottom-up coarse-graining introduces subtle correlations between the resolution, the cohesive energy density, and the “simplicity” of the model.
NASA Astrophysics Data System (ADS)
Dunn, Nicholas J. H.; Noid, W. G.
2015-12-01
The present work investigates the capability of bottom-up coarse-graining (CG) methods for accurately modeling both structural and thermodynamic properties of all-atom (AA) models for molecular liquids. In particular, we consider 1, 2, and 3-site CG models for heptane, as well as 1 and 3-site CG models for toluene. For each model, we employ the multiscale coarse-graining method to determine interaction potentials that optimally approximate the configuration dependence of the many-body potential of mean force (PMF). We employ a previously developed "pressure-matching" variational principle to determine a volume-dependent contribution to the potential, UV(V), that approximates the volume-dependence of the PMF. We demonstrate that the resulting CG models describe AA density fluctuations with qualitative, but not quantitative, accuracy. Accordingly, we develop a self-consistent approach for further optimizing UV, such that the CG models accurately reproduce the equilibrium density, compressibility, and average pressure of the AA models, although the CG models still significantly underestimate the atomic pressure fluctuations. Additionally, by comparing this array of models that accurately describe the structure and thermodynamic pressure of heptane and toluene at a range of different resolutions, we investigate the impact of bottom-up coarse-graining upon thermodynamic properties. In particular, we demonstrate that UV accounts for the reduced cohesion in the CG models. Finally, we observe that bottom-up coarse-graining introduces subtle correlations between the resolution, the cohesive energy density, and the "simplicity" of the model.
Multi-Material ALE with AMR for Modeling Hot Plasmas and Cold Fragmenting Materials
NASA Astrophysics Data System (ADS)
Alice, Koniges; Nathan, Masters; Aaron, Fisher; David, Eder; Wangyi, Liu; Robert, Anderson; David, Benson; Andrea, Bertozzi
2015-02-01
We have developed a new 3D multi-physics multi-material code, ALE-AMR, which combines Arbitrary Lagrangian Eulerian (ALE) hydrodynamics with Adaptive Mesh Refinement (AMR) to connect the continuum to the microstructural regimes. The code is unique in its ability to model hot radiating plasmas and cold fragmenting solids. New numerical techniques were developed for many of the physics packages to work efficiently on a dynamically moving and adapting mesh. We use interface reconstruction based on volume fractions of the material components within mixed zones and reconstruct interfaces as needed. This interface reconstruction model is also used for void coalescence and fragmentation. A flexible strength/failure framework allows for pluggable material models, which may require material history arrays to determine the level of accumulated damage or the evolving yield stress in J2 plasticity models. For some applications laser rays are propagating through a virtual composite mesh consisting of the finest resolution representation of the modeled space. A new 2nd order accurate diffusion solver has been implemented for the thermal conduction and radiation transport packages. One application area is the modeling of laser/target effects including debris/shrapnel generation. Other application areas include warm dense matter, EUV lithography, and material wall interactions for fusion devices.
Surface electron density models for accurate ab initio molecular dynamics with electronic friction
NASA Astrophysics Data System (ADS)
Novko, D.; Blanco-Rey, M.; Alducin, M.; Juaristi, J. I.
2016-06-01
Ab initio molecular dynamics with electronic friction (AIMDEF) is a valuable methodology to study the interaction of atomic particles with metal surfaces. This method, in which the effect of low-energy electron-hole (e-h) pair excitations is treated within the local density friction approximation (LDFA) [Juaristi et al., Phys. Rev. Lett. 100, 116102 (2008), 10.1103/PhysRevLett.100.116102], can provide an accurate description of both e-h pair and phonon excitations. In practice, its applicability becomes a complicated task in those situations of substantial surface atoms displacements because the LDFA requires the knowledge at each integration step of the bare surface electron density. In this work, we propose three different methods of calculating on-the-fly the electron density of the distorted surface and we discuss their suitability under typical surface distortions. The investigated methods are used in AIMDEF simulations for three illustrative adsorption cases, namely, dissociated H2 on Pd(100), N on Ag(111), and N2 on Fe(110). Our AIMDEF calculations performed with the three approaches highlight the importance of going beyond the frozen surface density to accurately describe the energy released into e-h pair excitations in case of large surface atom displacements.
Ustinov, E A
2014-10-01
Commensurate-incommensurate (C-IC) transition of krypton molecular layer on graphite received much attention in recent decades in theoretical and experimental researches. However, there still exists a possibility of generalization of the phenomenon from thermodynamic viewpoint on the basis of accurate molecular simulation. Recently, a new technique was developed for analysis of two-dimensional (2D) phase transitions in systems involving a crystalline phase, which is based on accounting for the effect of temperature and the chemical potential on the lattice constant of the 2D layer using the Gibbs-Duhem equation [E. A. Ustinov, J. Chem. Phys. 140, 074706 (2014)]. The technique has allowed for determination of phase diagrams of 2D argon layers on the uniform surface and in slit pores. This paper extends the developed methodology on systems accounting for the periodic modulation of the substrate potential. The main advantage of the developed approach is that it provides highly accurate evaluation of the chemical potential of crystalline layers, which allows reliable determination of temperature and other parameters of various 2D phase transitions. Applicability of the methodology is demonstrated on the krypton-graphite system. Analysis of phase diagram of the krypton molecular layer, thermodynamic functions of coexisting phases, and a method of prediction of adsorption isotherms is considered accounting for a compression of the graphite due to the krypton-carbon interaction. The temperature and heat of C-IC transition has been reliably determined for the gas-solid and solid-solid system.
Accurate cortical tissue classification on MRI by modeling cortical folding patterns.
Kim, Hosung; Caldairou, Benoit; Hwang, Ji-Wook; Mansi, Tommaso; Hong, Seok-Jun; Bernasconi, Neda; Bernasconi, Andrea
2015-09-01
Accurate tissue classification is a crucial prerequisite to MRI morphometry. Automated methods based on intensity histograms constructed from the entire volume are challenged by regional intensity variations due to local radiofrequency artifacts as well as disparities in tissue composition, laminar architecture and folding patterns. Current work proposes a novel anatomy-driven method in which parcels conforming cortical folding were regionally extracted from the brain. Each parcel is subsequently classified using nonparametric mean shift clustering. Evaluation was carried out on manually labeled images from two datasets acquired at 3.0 Tesla (n = 15) and 1.5 Tesla (n = 20). In both datasets, we observed high tissue classification accuracy of the proposed method (Dice index >97.6% at 3.0 Tesla, and >89.2% at 1.5 Tesla). Moreover, our method consistently outperformed state-of-the-art classification routines available in SPM8 and FSL-FAST, as well as a recently proposed local classifier that partitions the brain into cubes. Contour-based analyses localized more accurate white matter-gray matter (GM) interface classification of the proposed framework compared to the other algorithms, particularly in central and occipital cortices that generally display bright GM due to their highly degree of myelination. Excellent accuracy was maintained, even in the absence of correction for intensity inhomogeneity. The presented anatomy-driven local classification algorithm may significantly improve cortical boundary definition, with possible benefits for morphometric inference and biomarker discovery.
Ustinov, E. A.
2014-10-07
Commensurate–incommensurate (C-IC) transition of krypton molecular layer on graphite received much attention in recent decades in theoretical and experimental researches. However, there still exists a possibility of generalization of the phenomenon from thermodynamic viewpoint on the basis of accurate molecular simulation. Recently, a new technique was developed for analysis of two-dimensional (2D) phase transitions in systems involving a crystalline phase, which is based on accounting for the effect of temperature and the chemical potential on the lattice constant of the 2D layer using the Gibbs–Duhem equation [E. A. Ustinov, J. Chem. Phys. 140, 074706 (2014)]. The technique has allowed for determination of phase diagrams of 2D argon layers on the uniform surface and in slit pores. This paper extends the developed methodology on systems accounting for the periodic modulation of the substrate potential. The main advantage of the developed approach is that it provides highly accurate evaluation of the chemical potential of crystalline layers, which allows reliable determination of temperature and other parameters of various 2D phase transitions. Applicability of the methodology is demonstrated on the krypton–graphite system. Analysis of phase diagram of the krypton molecular layer, thermodynamic functions of coexisting phases, and a method of prediction of adsorption isotherms is considered accounting for a compression of the graphite due to the krypton–carbon interaction. The temperature and heat of C-IC transition has been reliably determined for the gas–solid and solid–solid system.
Ustinov, E A
2014-10-01
Commensurate-incommensurate (C-IC) transition of krypton molecular layer on graphite received much attention in recent decades in theoretical and experimental researches. However, there still exists a possibility of generalization of the phenomenon from thermodynamic viewpoint on the basis of accurate molecular simulation. Recently, a new technique was developed for analysis of two-dimensional (2D) phase transitions in systems involving a crystalline phase, which is based on accounting for the effect of temperature and the chemical potential on the lattice constant of the 2D layer using the Gibbs-Duhem equation [E. A. Ustinov, J. Chem. Phys. 140, 074706 (2014)]. The technique has allowed for determination of phase diagrams of 2D argon layers on the uniform surface and in slit pores. This paper extends the developed methodology on systems accounting for the periodic modulation of the substrate potential. The main advantage of the developed approach is that it provides highly accurate evaluation of the chemical potential of crystalline layers, which allows reliable determination of temperature and other parameters of various 2D phase transitions. Applicability of the methodology is demonstrated on the krypton-graphite system. Analysis of phase diagram of the krypton molecular layer, thermodynamic functions of coexisting phases, and a method of prediction of adsorption isotherms is considered accounting for a compression of the graphite due to the krypton-carbon interaction. The temperature and heat of C-IC transition has been reliably determined for the gas-solid and solid-solid system. PMID:25296827
Accurate cortical tissue classification on MRI by modeling cortical folding patterns.
Kim, Hosung; Caldairou, Benoit; Hwang, Ji-Wook; Mansi, Tommaso; Hong, Seok-Jun; Bernasconi, Neda; Bernasconi, Andrea
2015-09-01
Accurate tissue classification is a crucial prerequisite to MRI morphometry. Automated methods based on intensity histograms constructed from the entire volume are challenged by regional intensity variations due to local radiofrequency artifacts as well as disparities in tissue composition, laminar architecture and folding patterns. Current work proposes a novel anatomy-driven method in which parcels conforming cortical folding were regionally extracted from the brain. Each parcel is subsequently classified using nonparametric mean shift clustering. Evaluation was carried out on manually labeled images from two datasets acquired at 3.0 Tesla (n = 15) and 1.5 Tesla (n = 20). In both datasets, we observed high tissue classification accuracy of the proposed method (Dice index >97.6% at 3.0 Tesla, and >89.2% at 1.5 Tesla). Moreover, our method consistently outperformed state-of-the-art classification routines available in SPM8 and FSL-FAST, as well as a recently proposed local classifier that partitions the brain into cubes. Contour-based analyses localized more accurate white matter-gray matter (GM) interface classification of the proposed framework compared to the other algorithms, particularly in central and occipital cortices that generally display bright GM due to their highly degree of myelination. Excellent accuracy was maintained, even in the absence of correction for intensity inhomogeneity. The presented anatomy-driven local classification algorithm may significantly improve cortical boundary definition, with possible benefits for morphometric inference and biomarker discovery. PMID:26037453
Computational Materials: Modeling and Simulation of Nanostructured Materials and Systems
NASA Technical Reports Server (NTRS)
Gates, Thomas S.; Hinkley, Jeffrey A.
2003-01-01
The paper provides details on the structure and implementation of the Computational Materials program at the NASA Langley Research Center. Examples are given that illustrate the suggested approaches to predicting the behavior and influencing the design of nanostructured materials such as high-performance polymers, composites, and nanotube-reinforced polymers. Primary simulation and measurement methods applicable to multi-scale modeling are outlined. Key challenges including verification and validation of models are highlighted and discussed within the context of NASA's broad mission objectives.
Multi Sensor Data Integration for AN Accurate 3d Model Generation
NASA Astrophysics Data System (ADS)
Chhatkuli, S.; Satoh, T.; Tachibana, K.
2015-05-01
The aim of this paper is to introduce a novel technique of data integration between two different data sets, i.e. laser scanned RGB point cloud and oblique imageries derived 3D model, to create a 3D model with more details and better accuracy. In general, aerial imageries are used to create a 3D city model. Aerial imageries produce an overall decent 3D city models and generally suit to generate 3D model of building roof and some non-complex terrain. However, the automatically generated 3D model, from aerial imageries, generally suffers from the lack of accuracy in deriving the 3D model of road under the bridges, details under tree canopy, isolated trees, etc. Moreover, the automatically generated 3D model from aerial imageries also suffers from undulated road surfaces, non-conforming building shapes, loss of minute details like street furniture, etc. in many cases. On the other hand, laser scanned data and images taken from mobile vehicle platform can produce more detailed 3D road model, street furniture model, 3D model of details under bridge, etc. However, laser scanned data and images from mobile vehicle are not suitable to acquire detailed 3D model of tall buildings, roof tops, and so forth. Our proposed approach to integrate multi sensor data compensated each other's weakness and helped to create a very detailed 3D model with better accuracy. Moreover, the additional details like isolated trees, street furniture, etc. which were missing in the original 3D model derived from aerial imageries could also be integrated in the final model automatically. During the process, the noise in the laser scanned data for example people, vehicles etc. on the road were also automatically removed. Hence, even though the two dataset were acquired in different time period the integrated data set or the final 3D model was generally noise free and without unnecessary details.
Models in biology: ‘accurate descriptions of our pathetic thinking’
2014-01-01
In this essay I will sketch some ideas for how to think about models in biology. I will begin by trying to dispel the myth that quantitative modeling is somehow foreign to biology. I will then point out the distinction between forward and reverse modeling and focus thereafter on the former. Instead of going into mathematical technicalities about different varieties of models, I will focus on their logical structure, in terms of assumptions and conclusions. A model is a logical machine for deducing the latter from the former. If the model is correct, then, if you believe its assumptions, you must, as a matter of logic, also believe its conclusions. This leads to consideration of the assumptions underlying models. If these are based on fundamental physical laws, then it may be reasonable to treat the model as ‘predictive’, in the sense that it is not subject to falsification and we can rely on its conclusions. However, at the molecular level, models are more often derived from phenomenology and guesswork. In this case, the model is a test of its assumptions and must be falsifiable. I will discuss three models from this perspective, each of which yields biological insights, and this will lead to some guidelines for prospective model builders. PMID:24886484
ERIC Educational Resources Information Center
Gong, Yue; Beck, Joseph E.; Heffernan, Neil T.
2011-01-01
Student modeling is a fundamental concept applicable to a variety of intelligent tutoring systems (ITS). However, there is not a lot of practical guidance on how to construct and train such models. This paper compares two approaches for student modeling, Knowledge Tracing (KT) and Performance Factors Analysis (PFA), by evaluating their predictive…
NASA Astrophysics Data System (ADS)
West, J. B.; Ehleringer, J. R.; Cerling, T.
2006-12-01
Understanding how the biosphere responds to change it at the heart of biogeochemistry, ecology, and other Earth sciences. The dramatic increase in human population and technological capacity over the past 200 years or so has resulted in numerous, simultaneous changes to biosphere structure and function. This, then, has lead to increased urgency in the scientific community to try to understand how systems have already responded to these changes, and how they might do so in the future. Since all biospheric processes exhibit some patchiness or patterns over space, as well as time, we believe that understanding the dynamic interactions between natural systems and human technological manipulations can be improved if these systems are studied in an explicitly spatial context. We present here results of some of our efforts to model the spatial variation in the stable isotope ratios (δ2H and δ18O) of plants over large spatial extents, and how these spatial model predictions compare to spatially explicit data. Stable isotopes trace and record ecological processes and as such, if modeled correctly over Earth's surface allow us insights into changes in biosphere states and processes across spatial scales. The data-model comparisons show good agreement, in spite of the remaining uncertainties (e.g., plant source water isotopic composition). For example, inter-annual changes in climate are recorded in wine stable isotope ratios. Also, a much simpler model of leaf water enrichment driven with spatially continuous global rasters of precipitation and climate normals largely agrees with complex GCM modeling that includes leaf water δ18O. Our results suggest that modeling plant stable isotope ratios across large spatial extents may be done with reasonable accuracy, including over time. These spatial maps, or isoscapes, can now be utilized to help understand spatially distributed data, as well as to help guide future studies designed to understand ecological change across
Johnson, Timothy C.; Wellman, Dawn M.
2015-06-26
Electrical resistivity tomography (ERT) has been widely used in environmental applications to study processes associated with subsurface contaminants and contaminant remediation. Anthropogenic alterations in subsurface electrical conductivity associated with contamination often originate from highly industrialized areas with significant amounts of buried metallic infrastructure. The deleterious influence of such infrastructure on imaging results generally limits the utility of ERT where it might otherwise prove useful for subsurface investigation and monitoring. In this manuscript we present a method of accurately modeling the effects of buried conductive infrastructure within the forward modeling algorithm, thereby removing them from the inversion results. The method is implemented in parallel using immersed interface boundary conditions, whereby the global solution is reconstructed from a series of well-conditioned partial solutions. Forward modeling accuracy is demonstrated by comparison with analytic solutions. Synthetic imaging examples are used to investigate imaging capabilities within a subsurface containing electrically conductive buried tanks, transfer piping, and well casing, using both well casings and vertical electrode arrays as current sources and potential measurement electrodes. Results show that, although accurate infrastructure modeling removes the dominating influence of buried metallic features, the presence of metallic infrastructure degrades imaging resolution compared to standard ERT imaging. However, accurate imaging results may be obtained if electrodes are appropriately located.
NASA Astrophysics Data System (ADS)
Tao, Ran; Moussawi, Ali; Lubineau, Gilles; Pan, Bing
2016-06-01
Digital image correlation (DIC) is now an extensively applied full-field measurement technique with subpixel accuracy. A systematic drawback of this technique, however, is the smoothening of the kinematic field (e.g., displacement and strains) across interfaces between dissimilar materials, where the deformation gradient is known to be large. This can become an issue when a high level of accuracy is needed, for example, in the interfacial region of composites or joints. In this work, we described the application of global conforming finite-element-based DIC technique to obtain precise kinematic fields at interfaces between dissimilar materials. Speckle images from both numerical and actual experiments processed by the described global DIC technique better captured sharp strain gradient at the interface than local subset-based DIC.
Advancing Material Models for Automotive Forming Simulations
NASA Astrophysics Data System (ADS)
Vegter, H.; An, Y.; ten Horn, C. H. L. J.; Atzema, E. H.; Roelofsen, M. E.
2005-08-01
Simulations in automotive industry need more advanced material models to achieve highly reliable forming and springback predictions. Conventional material models implemented in the FEM-simulation models are not capable to describe the plastic material behaviour during monotonic strain paths with sufficient accuracy. Recently, ESI and Corus co-operate on the implementation of an advanced material model in the FEM-code PAMSTAMP 2G. This applies to the strain hardening model, the influence of strain rate, and the description of the yield locus in these models. A subsequent challenge is the description of the material after a change of strain path. The use of advanced high strength steels in the automotive industry requires a description of plastic material behaviour of multiphase steels. The simplest variant is dual phase steel consisting of a ferritic and a martensitic phase. Multiphase materials also contain a bainitic phase in addition to the ferritic and martensitic phase. More physical descriptions of strain hardening than simple fitted Ludwik/Nadai curves are necessary. Methods to predict plastic behaviour of single-phase materials use a simple dislocation interaction model based on the formed cells structures only. At Corus, a new method is proposed to predict plastic behaviour of multiphase materials have to take hard phases into account, which deform less easily. The resulting deformation gradients create geometrically necessary dislocations. Additional micro-structural information such as morphology and size of hard phase particles or grains is necessary to derive the strain hardening models for this type of materials. Measurements available from the Numisheet benchmarks allow these models to be validated. At Corus, additional measured values are available from cross-die tests. This laboratory test can attain critical deformations by large variations in blank size and processing conditions. The tests are a powerful tool in optimising forming simulations
Modelling cavitation erosion using fluid–material interaction simulations
Chahine, Georges L.; Hsiao, Chao-Tsung
2015-01-01
Material deformation and pitting from cavitation bubble collapse is investigated using fluid and material dynamics and their interaction. In the fluid, a novel hybrid approach, which links a boundary element method and a compressible finite difference method, is used to capture non-spherical bubble dynamics and resulting liquid pressures efficiently and accurately. The bubble dynamics is intimately coupled with a finite-element structure model to enable fluid/structure interaction simulations. Bubble collapse loads the material with high impulsive pressures, which result from shock waves and bubble re-entrant jet direct impact on the material surface. The shock wave loading can be from the re-entrant jet impact on the opposite side of the bubble, the fast primary collapse of the bubble, and/or the collapse of the remaining bubble ring. This produces high stress waves, which propagate inside the material, cause deformation, and eventually failure. A permanent deformation or pit is formed when the local equivalent stresses exceed the material yield stress. The pressure loading depends on bubble dynamics parameters such as the size of the bubble at its maximum volume, the bubble standoff distance from the material wall and the pressure driving the bubble collapse. The effects of standoff and material type on the pressure loading and resulting pit formation are highlighted and the effects of bubble interaction on pressure loading and material deformation are preliminarily discussed. PMID:26442140
Modelling cavitation erosion using fluid-material interaction simulations.
Chahine, Georges L; Hsiao, Chao-Tsung
2015-10-01
Material deformation and pitting from cavitation bubble collapse is investigated using fluid and material dynamics and their interaction. In the fluid, a novel hybrid approach, which links a boundary element method and a compressible finite difference method, is used to capture non-spherical bubble dynamics and resulting liquid pressures efficiently and accurately. The bubble dynamics is intimately coupled with a finite-element structure model to enable fluid/structure interaction simulations. Bubble collapse loads the material with high impulsive pressures, which result from shock waves and bubble re-entrant jet direct impact on the material surface. The shock wave loading can be from the re-entrant jet impact on the opposite side of the bubble, the fast primary collapse of the bubble, and/or the collapse of the remaining bubble ring. This produces high stress waves, which propagate inside the material, cause deformation, and eventually failure. A permanent deformation or pit is formed when the local equivalent stresses exceed the material yield stress. The pressure loading depends on bubble dynamics parameters such as the size of the bubble at its maximum volume, the bubble standoff distance from the material wall and the pressure driving the bubble collapse. The effects of standoff and material type on the pressure loading and resulting pit formation are highlighted and the effects of bubble interaction on pressure loading and material deformation are preliminarily discussed.
On the accuracy and fitting of transversely isotropic material models.
Feng, Yuan; Okamoto, Ruth J; Genin, Guy M; Bayly, Philip V
2016-08-01
Fiber reinforced structures are central to the form and function of biological tissues. Hyperelastic, transversely isotropic material models are used widely in the modeling and simulation of such tissues. Many of the most widely used models involve strain energy functions that include one or both pseudo-invariants (I4 or I5) to incorporate energy stored in the fibers. In a previous study we showed that both of these invariants must be included in the strain energy function if the material model is to reduce correctly to the well-known framework of transversely isotropic linear elasticity in the limit of small deformations. Even with such a model, fitting of parameters is a challenge. Here, by evaluating the relative roles of I4 and I5 in the responses to simple loadings, we identify loading scenarios in which previous models accounting for only one of these invariants can be expected to provide accurate estimation of material response, and identify mechanical tests that have special utility for fitting of transversely isotropic constitutive models. Results provide guidance for fitting of transversely isotropic constitutive models and for interpretation of the predictions of these models.
Active appearance model and deep learning for more accurate prostate segmentation on MRI
NASA Astrophysics Data System (ADS)
Cheng, Ruida; Roth, Holger R.; Lu, Le; Wang, Shijun; Turkbey, Baris; Gandler, William; McCreedy, Evan S.; Agarwal, Harsh K.; Choyke, Peter; Summers, Ronald M.; McAuliffe, Matthew J.
2016-03-01
Prostate segmentation on 3D MR images is a challenging task due to image artifacts, large inter-patient prostate shape and texture variability, and lack of a clear prostate boundary specifically at apex and base levels. We propose a supervised machine learning model that combines atlas based Active Appearance Model (AAM) with a Deep Learning model to segment the prostate on MR images. The performance of the segmentation method is evaluated on 20 unseen MR image datasets. The proposed method combining AAM and Deep Learning achieves a mean Dice Similarity Coefficient (DSC) of 0.925 for whole 3D MR images of the prostate using axial cross-sections. The proposed model utilizes the adaptive atlas-based AAM model and Deep Learning to achieve significant segmentation accuracy.
Accurate calculation of binding energies for molecular clusters - Assessment of different models
NASA Astrophysics Data System (ADS)
Friedrich, Joachim; Fiedler, Benjamin
2016-06-01
In this work we test different strategies to compute high-level benchmark energies for medium-sized molecular clusters. We use the incremental scheme to obtain CCSD(T)/CBS energies for our test set and carefully validate the accuracy for binding energies by statistical measures. The local errors of the incremental scheme are <1 kJ/mol. Since they are smaller than the basis set errors, we obtain higher total accuracy due to the applicability of larger basis sets. The final CCSD(T)/CBS benchmark values are ΔE = - 278.01 kJ/mol for (H2O)10, ΔE = - 221.64 kJ/mol for (HF)10, ΔE = - 45.63 kJ/mol for (CH4)10, ΔE = - 19.52 kJ/mol for (H2)20 and ΔE = - 7.38 kJ/mol for (H2)10 . Furthermore we test state-of-the-art wave-function-based and DFT methods. Our benchmark data will be very useful for critical validations of new methods. We find focal-point-methods for estimating CCSD(T)/CBS energies to be highly accurate and efficient. For foQ-i3CCSD(T)-MP2/TZ we get a mean error of 0.34 kJ/mol and a standard deviation of 0.39 kJ/mol.
Accurate characterization and modeling of transmission lines for GaAs MMIC's
NASA Astrophysics Data System (ADS)
Finlay, Hugh J.; Jansen, Rolf H.; Jenkins, John A.; Eddison, Ian G.
1988-06-01
The authors discuss computer-aided design (CAD) tools together with high-accuracy microwave measurements to realize improved design data for GaAs monolithic microwave integrated circuits (MMICs). In particular, a combined theoretical and experimental approach to the generation of an accurate design database for transmission lines on GaAs MMICs is presented. The theoretical approach is based on an improved transmission-line theory which is part of the spectral-domain hybrid-mode computer program MCLINE. The benefit of this approach in the design of multidielectric-media transmission lines is described. The program was designed to include loss mechanisms in all dielectric layers and to include conductor and surface roughness loss contributions. As an example, using GaAs ring resonator techniques covering 2 to 24 GHz, accuracies in effective dielectric constant and loss of 1 percent and 15 percent respectively, are presented. By combining theoretical and experimental techniques, a generalized MMIC microstrip design database is outlined.
D’Adamo, Giuseppe; Pelissetto, Andrea; Pierleoni, Carlo
2014-12-28
A coarse-graining strategy, previously developed for polymer solutions, is extended here to mixtures of linear polymers and hard-sphere colloids. In this approach, groups of monomers are mapped onto a single pseudoatom (a blob) and the effective blob-blob interactions are obtained by requiring the model to reproduce some large-scale structural properties in the zero-density limit. We show that an accurate parametrization of the polymer-colloid interactions is obtained by simply introducing pair potentials between blobs and colloids. For the coarse-grained (CG) model in which polymers are modelled as four-blob chains (tetramers), the pair potentials are determined by means of the iterative Boltzmann inversion scheme, taking full-monomer (FM) pair correlation functions at zero-density as targets. For a larger number n of blobs, pair potentials are determined by using a simple transferability assumption based on the polymer self-similarity. We validate the model by comparing its predictions with full-monomer results for the interfacial properties of polymer solutions in the presence of a single colloid and for thermodynamic and structural properties in the homogeneous phase at finite polymer and colloid density. The tetramer model is quite accurate for q ≲ 1 (q=R{sup ^}{sub g}/R{sub c}, where R{sup ^}{sub g} is the zero-density polymer radius of gyration and R{sub c} is the colloid radius) and reasonably good also for q = 2. For q = 2, an accurate coarse-grained description is obtained by using the n = 10 blob model. We also compare our results with those obtained by using single-blob models with state-dependent potentials.
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.
A Simple, Accurate Model for Alkyl Adsorption on Late Transition Metals
Montemore, Matthew M.; Medlin, James W.
2013-01-18
A simple model that predicts the adsorption energy of an arbitrary alkyl in the high-symmetry sites of late transition metal fcc(111) and related surfaces is presented. The model makes predictions based on a few simple attributes of the adsorbate and surface, including the d-shell filling and the matrix coupling element, as well as the adsorption energy of methyl in the top sites. We use the model to screen surfaces for alkyl chain-growth properties and to explain trends in alkyl adsorption strength, site preference, and vibrational softening.
NASA Astrophysics Data System (ADS)
Maeda, Chiaki; Tasaki, Satoko; Kirihara, Soshu
2011-05-01
Computer graphic models of bioscaffolds with four-coordinate lattice structures of solid rods in artificial bones were designed by using a computer aided design. The scaffold models composed of acryl resin with hydroxyapatite particles at 45vol. % were fabricated by using stereolithography of a computer aided manufacturing. After dewaxing and sintering heat treatment processes, the ceramics scaffold models with four-coordinate lattices and fine hydroxyapatite microstructures were obtained successfully. By using a computer aided analysis, it was found that bio-fluids could flow extensively inside the sintered scaffolds. This result shows that the lattice structures will realize appropriate bio-fluid circulations and promote regenerations of new bones.
Cimpoesu, Dorin Stoleriu, Laurentiu; Stancu, Alexandru
2013-12-14
We propose a generalized Stoner-Wohlfarth (SW) type model to describe various experimentally observed angular dependencies of the switching field in non-single-domain magnetic particles. Because the nonuniform magnetic states are generally characterized by complicated spin configurations with no simple analytical description, we maintain the macrospin hypothesis and we phenomenologically include the effects of nonuniformities only in the anisotropy energy, preserving as much as possible the elegance of SW model, the concept of critical curve and its geometric interpretation. We compare the results obtained with our model with full micromagnetic simulations in order to evaluate the performance and limits of our approach.
A model for the accurate computation of the lateral scattering of protons in water.
Bellinzona, E V; Ciocca, M; Embriaco, A; Ferrari, A; Fontana, A; Mairani, A; Parodi, K; Rotondi, A; Sala, P; Tessonnier, T
2016-02-21
A pencil beam model for the calculation of the lateral scattering in water of protons for any therapeutic energy and depth is presented. It is based on the full Molière theory, taking into account the energy loss and the effects of mixtures and compounds. Concerning the electromagnetic part, the model has no free parameters and is in very good agreement with the FLUKA Monte Carlo (MC) code. The effects of the nuclear interactions are parametrized with a two-parameter tail function, adjusted on MC data calculated with FLUKA. The model, after the convolution with the beam and the detector response, is in agreement with recent proton data in water from HIT. The model gives results with the same accuracy of the MC codes based on Molière theory, with a much shorter computing time.
Palmer, David S; Sergiievskyi, Volodymyr P; Jensen, Frank; Fedorov, Maxim V
2010-07-28
We report on the results of testing the reference interaction site model (RISM) for the estimation of the hydration free energy of druglike molecules. The optimum model was selected after testing of different RISM free energy expressions combined with different quantum mechanics and empirical force-field methods of structure optimization and atomic partial charge calculation. The final model gave a systematic error with a standard deviation of 2.6 kcal/mol for a test set of 31 molecules selected from the SAMPL1 blind challenge set [J. P. Guthrie, J. Phys. Chem. B 113, 4501 (2009)]. After parametrization of this model to include terms for the excluded volume and the number of atoms of different types in the molecule, the root mean squared error for a test set of 19 molecules was less than 1.2 kcal/mol.
A model for the accurate computation of the lateral scattering of protons in water
NASA Astrophysics Data System (ADS)
Bellinzona, E. V.; Ciocca, M.; Embriaco, A.; Ferrari, A.; Fontana, A.; Mairani, A.; Parodi, K.; Rotondi, A.; Sala, P.; Tessonnier, T.
2016-02-01
A pencil beam model for the calculation of the lateral scattering in water of protons for any therapeutic energy and depth is presented. It is based on the full Molière theory, taking into account the energy loss and the effects of mixtures and compounds. Concerning the electromagnetic part, the model has no free parameters and is in very good agreement with the FLUKA Monte Carlo (MC) code. The effects of the nuclear interactions are parametrized with a two-parameter tail function, adjusted on MC data calculated with FLUKA. The model, after the convolution with the beam and the detector response, is in agreement with recent proton data in water from HIT. The model gives results with the same accuracy of the MC codes based on Molière theory, with a much shorter computing time.
NASA Astrophysics Data System (ADS)
Kees, C. E.; Farthing, M. W.; Terrel, A.; Certik, O.; Seljebotn, D.
2013-12-01
This presentation will focus on two barriers to progress in the hydrological modeling community, and research and development conducted to lessen or eliminate them. The first is a barrier to sharing hydrological models among specialized scientists that is caused by intertwining the implementation of numerical methods with the implementation of abstract numerical modeling information. In the Proteus toolkit for computational methods and simulation, we have decoupled these two important parts of computational model through separate "physics" and "numerics" interfaces. More recently we have begun developing the Strong Form Language for easy and direct representation of the mathematical model formulation in a domain specific language embedded in Python. The second major barrier is sharing ANY scientific software tools that have complex library or module dependencies, as most parallel, multi-physics hydrological models must have. In this setting, users and developer are dependent on an entire distribution, possibly depending on multiple compilers and special instructions depending on the environment of the target machine. To solve these problem we have developed, hashdist, a stateless package management tool and a resulting portable, open source scientific software distribution.
Wang, Mingyu; Han, Lijuan; Liu, Shasha; Zhao, Xuebing; Yang, Jinghua; Loh, Soh Kheang; Sun, Xiaomin; Zhang, Chenxi; Fang, Xu
2015-09-01
Renewable energy from lignocellulosic biomass has been deemed an alternative to depleting fossil fuels. In order to improve this technology, we aim to develop robust mathematical models for the enzymatic lignocellulose degradation process. By analyzing 96 groups of previously published and newly obtained lignocellulose saccharification results and fitting them to Weibull distribution, we discovered Weibull statistics can accurately predict lignocellulose saccharification data, regardless of the type of substrates, enzymes and saccharification conditions. A mathematical model for enzymatic lignocellulose degradation was subsequently constructed based on Weibull statistics. Further analysis of the mathematical structure of the model and experimental saccharification data showed the significance of the two parameters in this model. In particular, the λ value, defined the characteristic time, represents the overall performance of the saccharification system. This suggestion was further supported by statistical analysis of experimental saccharification data and analysis of the glucose production levels when λ and n values change. In conclusion, the constructed Weibull statistics-based model can accurately predict lignocellulose hydrolysis behavior and we can use the λ parameter to assess the overall performance of enzymatic lignocellulose degradation. Advantages and potential applications of the model and the λ value in saccharification performance assessment were discussed.
Xu, Xuemiao; Zhang, Huaidong; Han, Guoqiang; Kwan, Kin Chung; Pang, Wai-Man; Fang, Jiaming; Zhao, Gansen
2016-01-01
Exterior orientation parameters’ (EOP) estimation using space resection plays an important role in topographic reconstruction for push broom scanners. However, existing models of space resection are highly sensitive to errors in data. Unfortunately, for lunar imagery, the altitude data at the ground control points (GCPs) for space resection are error-prone. Thus, existing models fail to produce reliable EOPs. Motivated by a finding that for push broom scanners, angular rotations of EOPs can be estimated independent of the altitude data and only involving the geographic data at the GCPs, which are already provided, hence, we divide the modeling of space resection into two phases. Firstly, we estimate the angular rotations based on the reliable geographic data using our proposed mathematical model. Then, with the accurate angular rotations, the collinear equations for space resection are simplified into a linear problem, and the global optimal solution for the spatial position of EOPs can always be achieved. Moreover, a certainty term is integrated to penalize the unreliable altitude data for increasing the error tolerance. Experimental results evidence that our model can obtain more accurate EOPs and topographic maps not only for the simulated data, but also for the real data from Chang’E-1, compared to the existing space resection model. PMID:27077855
Xu, Xuemiao; Zhang, Huaidong; Han, Guoqiang; Kwan, Kin Chung; Pang, Wai-Man; Fang, Jiaming; Zhao, Gansen
2016-04-11
Exterior orientation parameters' (EOP) estimation using space resection plays an important role in topographic reconstruction for push broom scanners. However, existing models of space resection are highly sensitive to errors in data. Unfortunately, for lunar imagery, the altitude data at the ground control points (GCPs) for space resection are error-prone. Thus, existing models fail to produce reliable EOPs. Motivated by a finding that for push broom scanners, angular rotations of EOPs can be estimated independent of the altitude data and only involving the geographic data at the GCPs, which are already provided, hence, we divide the modeling of space resection into two phases. Firstly, we estimate the angular rotations based on the reliable geographic data using our proposed mathematical model. Then, with the accurate angular rotations, the collinear equations for space resection are simplified into a linear problem, and the global optimal solution for the spatial position of EOPs can always be achieved. Moreover, a certainty term is integrated to penalize the unreliable altitude data for increasing the error tolerance. Experimental results evidence that our model can obtain more accurate EOPs and topographic maps not only for the simulated data, but also for the real data from Chang'E-1, compared to the existing space resection model.
Wang, Mingyu; Han, Lijuan; Liu, Shasha; Zhao, Xuebing; Yang, Jinghua; Loh, Soh Kheang; Sun, Xiaomin; Zhang, Chenxi; Fang, Xu
2015-09-01
Renewable energy from lignocellulosic biomass has been deemed an alternative to depleting fossil fuels. In order to improve this technology, we aim to develop robust mathematical models for the enzymatic lignocellulose degradation process. By analyzing 96 groups of previously published and newly obtained lignocellulose saccharification results and fitting them to Weibull distribution, we discovered Weibull statistics can accurately predict lignocellulose saccharification data, regardless of the type of substrates, enzymes and saccharification conditions. A mathematical model for enzymatic lignocellulose degradation was subsequently constructed based on Weibull statistics. Further analysis of the mathematical structure of the model and experimental saccharification data showed the significance of the two parameters in this model. In particular, the λ value, defined the characteristic time, represents the overall performance of the saccharification system. This suggestion was further supported by statistical analysis of experimental saccharification data and analysis of the glucose production levels when λ and n values change. In conclusion, the constructed Weibull statistics-based model can accurately predict lignocellulose hydrolysis behavior and we can use the λ parameter to assess the overall performance of enzymatic lignocellulose degradation. Advantages and potential applications of the model and the λ value in saccharification performance assessment were discussed. PMID:26121186
Constitutive Modeling of Crosslinked Nanotube Materials
NASA Technical Reports Server (NTRS)
Odegard, G. M.; Frankland, S. J. V.; Herzog, M. N.; Gates, T. S.; Fay, C. C.
2004-01-01
A non-linear, continuum-based constitutive model is developed for carbon nanotube materials in which bundles of aligned carbon nanotubes have varying amounts of crosslinks between the nanotubes. The model accounts for the non-linear elastic constitutive behavior of the material in terms of strain, and is developed using a thermodynamic energy approach. The model is used to examine the effect of the crosslinking on the overall mechanical properties of variations of the crosslinked carbon nanotube material with varying degrees of crosslinking. It is shown that the presence of the crosslinks has significant effects on the mechanical properties of the carbon nanotube materials. An increase in the transverse shear properties is observed when the nanotubes are crosslinked. However, this increase is accompanied by a decrease in axial mechanical properties of the nanotube material upon crosslinking.
NASA Astrophysics Data System (ADS)
Klostermann, U. K.; Mülders, T.; Schmöller, T.; Lorusso, G. F.; Hendrickx, E.
2010-04-01
In this paper, we discuss the performance of EUV resist models in terms of predictive accuracy, and we assess the readiness of the corresponding model calibration methodology. The study is done on an extensive OPC data set collected at IMEC for the ShinEtsu resist SEVR-59 on the ASML EUV Alpha Demo Tool (ADT), with the data set including more than thousand CD values. We address practical aspects such as the speed of calibration and selection of calibration patterns. The model is calibrated on 12 process window data series varying in pattern width (32, 36, 40 nm), orientation (H, V) and pitch (dense, isolated). The minimum measured feature size at nominal process condition is a 32 nm CD at a dense pitch of 64 nm. Mask metrology is applied to verify and eventually correct nominal width of the drawn CD. Cross-sectional SEM information is included in the calibration to tune the simulated resist loss and sidewall angle. The achieved calibration RMS is ~ 1.0 nm. We show what elements are important to obtain a well calibrated model. We discuss the impact of 3D mask effects on the Bossung tilt. We demonstrate that a correct representation of the flare level during the calibration is important to achieve a high predictability at various flare conditions. Although the model calibration is performed on a limited subset of the measurement data (one dimensional structures only), its accuracy is validated based on a large number of OPC patterns (at nominal dose and focus conditions) not included in the calibration; validation RMS results as small as 1 nm can be reached. Furthermore, we study the model's extendibility to two-dimensional end of line (EOL) structures. Finally, we correlate the experimentally observed fingerprint of the CD uniformity to a model, where EUV tool specific signatures are taken into account.
Hewitt, Nicola J; Edwards, Robert J; Fritsche, Ellen; Goebel, Carsten; Aeby, Pierre; Scheel, Julia; Reisinger, Kerstin; Ouédraogo, Gladys; Duche, Daniel; Eilstein, Joan; Latil, Alain; Kenny, Julia; Moore, Claire; Kuehnl, Jochen; Barroso, Joao; Fautz, Rolf; Pfuhler, Stefan
2013-06-01
Several human skin models employing primary cells and immortalized cell lines used as monocultures or combined to produce reconstituted 3D skin constructs have been developed. Furthermore, these models have been included in European genotoxicity and sensitization/irritation assay validation projects. In order to help interpret data, Cosmetics Europe (formerly COLIPA) facilitated research projects that measured a variety of defined phase I and II enzyme activities and created a complete proteomic profile of xenobiotic metabolizing enzymes (XMEs) in native human skin and compared them with data obtained from a number of in vitro models of human skin. Here, we have summarized our findings on the current knowledge of the metabolic capacity of native human skin and in vitro models and made an overall assessment of the metabolic capacity from gene expression, proteomic expression, and substrate metabolism data. The known low expression and function of phase I enzymes in native whole skin were reflected in the in vitro models. Some XMEs in whole skin were not detected in in vitro models and vice versa, and some major hepatic XMEs such as cytochrome P450-monooxygenases were absent or measured only at very low levels in the skin. Conversely, despite varying mRNA and protein levels of phase II enzymes, functional activity of glutathione S-transferases, N-acetyltransferase 1, and UDP-glucuronosyltransferases were all readily measurable in whole skin and in vitro skin models at activity levels similar to those measured in the liver. These projects have enabled a better understanding of the contribution of XMEs to toxicity endpoints. PMID:23539547
Toward Accurate Modeling of the Effect of Ion-Pair Formation on Solute Redox Potential.
Qu, Xiaohui; Persson, Kristin A
2016-09-13
A scheme to model the dependence of a solute redox potential on the supporting electrolyte is proposed, and the results are compared to experimental observations and other reported theoretical models. An improved agreement with experiment is exhibited if the effect of the supporting electrolyte on the redox potential is modeled through a concentration change induced via ion pair formation with the salt, rather than by only considering the direct impact on the redox potential of the solute itself. To exemplify the approach, the scheme is applied to the concentration-dependent redox potential of select molecules proposed for nonaqueous flow batteries. However, the methodology is general and enables rational computational electrolyte design through tuning of the operating window of electrochemical systems by shifting the redox potential of its solutes; including potentially both salts as well as redox active molecules. PMID:27500744
Geo-accurate model extraction from three-dimensional image-derived point clouds
NASA Astrophysics Data System (ADS)
Nilosek, David; Sun, Shaohui; Salvaggio, Carl
2012-06-01
A methodology is proposed for automatically extracting primitive models of buildings in a scene from a three-dimensional point cloud derived from multi-view depth extraction techniques. By exploring the information provided by the two-dimensional images and the three-dimensional point cloud and the relationship between the two, automated methods for extraction are presented. Using the inertial measurement unit (IMU) and global positioning system (GPS) data that accompanies the aerial imagery, the geometry is derived in a world-coordinate system so the model can be used with GIS software. This work uses imagery collected by the Rochester Institute of Technology's Digital Imaging and Remote Sensing Laboratory's WASP sensor platform. The data used was collected over downtown Rochester, New York. Multiple target buildings have their primitive three-dimensional model geometry extracted using modern point-cloud processing techniques.
Computer Model Buildings Contaminated with Radioactive Material
1998-05-19
The RESRAD-BUILD computer code is a pathway analysis model designed to evaluate the potential radiological dose incurred by an individual who works or lives in a building contaminated with radioactive material.
Vavalle, Nicholas A; Moreno, Daniel P; Rhyne, Ashley C; Stitzel, Joel D; Gayzik, F Scott
2013-03-01
This study presents four validation cases of a mid-sized male (M50) full human body finite element model-two lateral sled tests at 6.7 m/s, one sled test at 8.9 m/s, and a lateral drop test. Model results were compared to transient force curves, peak force, chest compression, and number of fractures from the studies. For one of the 6.7 m/s impacts (flat wall impact), the peak thoracic, abdominal and pelvic loads were 8.7, 3.1 and 14.9 kN for the model and 5.2 ± 1.1 kN, 3.1 ± 1.1 kN, and 6.3 ± 2.3 kN for the tests. For the same test setup in the 8.9 m/s case, they were 12.6, 6, and 21.9 kN for the model and 9.1 ± 1.5 kN, 4.9 ± 1.1 kN, and 17.4 ± 6.8 kN for the experiments. The combined torso load and the pelvis load simulated in a second rigid wall impact at 6.7 m/s were 11.4 and 15.6 kN, respectively, compared to 8.5 ± 0.2 kN and 8.3 ± 1.8 kN experimentally. The peak thorax load in the drop test was 6.7 kN for the model, within the range in the cadavers, 5.8-7.4 kN. When analyzing rib fractures, the model predicted Abbreviated Injury Scale scores within the reported range in three of four cases. Objective comparison methods were used to quantitatively compare the model results to the literature studies. The results show a good match in the thorax and abdomen regions while the pelvis results over predicted the reaction loads from the literature studies. These results are an important milestone in the development and validation of this globally developed average male FEA model in lateral impact.
Dong, Lianhua; Meng, Ying; Sui, Zhiwei; Wang, Jing; Wu, Liqing; Fu, Boqiang
2015-01-01
Digital polymerase chain reaction (dPCR) is a unique approach to measurement of the absolute copy number of target DNA without using external standards. However, the comparability of different dPCR platforms with respect to measurement of DNA copy number must be addressed before dPCR can be classified fundamentally as an absolute quantification technique. The comparability of four dPCR platforms with respect to accuracy and measurement uncertainty was investigated by using a certified plasmid reference material. Plasmid conformation was found to have a significant effect on droplet-based dPCR (QX100 and RainDrop) not shared with chip-based QuantStudio 12k or BioMark. The relative uncertainty of partition volume was determined to be 0.7%, 0.8%, 2.3% and 2.9% for BioMark, QX100, QuantStudio 12k and RainDrop, respectively. The measurements of the certified pNIM-001 plasmid made using the four dPCR platforms were corrected for partition volume and closely consistent with the certified value within the expended uncertainty. This demonstrated that the four dPCR platforms are of comparable effectiveness in quantifying DNA copy number. These findings provide an independent assessment of this method of determining DNA copy number when using different dPCR platforms and underline important factors that should be taken into consideration in the design of dPCR experiments. PMID:26302947
Dong, Lianhua; Meng, Ying; Sui, Zhiwei; Wang, Jing; Wu, Liqing; Fu, Boqiang
2015-01-01
Digital polymerase chain reaction (dPCR) is a unique approach to measurement of the absolute copy number of target DNA without using external standards. However, the comparability of different dPCR platforms with respect to measurement of DNA copy number must be addressed before dPCR can be classified fundamentally as an absolute quantification technique. The comparability of four dPCR platforms with respect to accuracy and measurement uncertainty was investigated by using a certified plasmid reference material. Plasmid conformation was found to have a significant effect on droplet-based dPCR (QX100 and RainDrop) not shared with chip-based QuantStudio 12k or BioMark. The relative uncertainty of partition volume was determined to be 0.7%, 0.8%, 2.3% and 2.9% for BioMark, QX100, QuantStudio 12k and RainDrop, respectively. The measurements of the certified pNIM-001 plasmid made using the four dPCR platforms were corrected for partition volume and closely consistent with the certified value within the expended uncertainty. This demonstrated that the four dPCR platforms are of comparable effectiveness in quantifying DNA copy number. These findings provide an independent assessment of this method of determining DNA copy number when using different dPCR platforms and underline important factors that should be taken into consideration in the design of dPCR experiments.
Material characterization and modeling with shear ography
NASA Technical Reports Server (NTRS)
Workman, Gary L.; Callahan, Virginia
1993-01-01
Shearography has emerged as a useful technique for nondestructible evaluation and materials characterization of aerospace materials. A suitable candidate for the technique is to determine the response of debonds on foam-metal interfaces such as the TPS system on the External Tank. The main thrust is to develop a model which allows valid interpretation of shearographic information on TPS type systems. Confirmation of the model with shearographic data will be performed.
ASPH modeling of Material Damage and Failure
Owen, J M
2010-04-30
We describe our new methodology for Adaptive Smoothed Particle Hydrodynamics (ASPH) and its application to problems in modeling material failure. We find that ASPH is often crucial for properly modeling such experiments, since in most cases the strain placed on materials is non-isotropic (such as a stretching rod), and without the directional adaptability of ASPH numerical failure due to SPH nodes losing contact in the straining direction can compete with or exceed the physical process of failure.
NASA Technical Reports Server (NTRS)
Ellison, Donald; Conway, Bruce; Englander, Jacob
2015-01-01
A significant body of work exists showing that providing a nonlinear programming (NLP) solver with expressions for the problem constraint gradient substantially increases the speed of program execution and can also improve the robustness of convergence, especially for local optimizers. Calculation of these derivatives is often accomplished through the computation of spacecraft's state transition matrix (STM). If the two-body gravitational model is employed as is often done in the context of preliminary design, closed form expressions for these derivatives may be provided. If a high fidelity dynamics model, that might include perturbing forces such as the gravitational effect from multiple third bodies and solar radiation pressure is used then these STM's must be computed numerically. We present a method for the power hardward model and a full ephemeris model. An adaptive-step embedded eight order Dormand-Prince numerical integrator is discussed and a method for the computation of the time of flight derivatives in this framework is presented. The use of these numerically calculated derivatieves offer a substantial improvement over finite differencing in the context of a global optimizer. Specifically the inclusion of these STM's into the low thrust missiondesign tool chain in use at NASA Goddard Spaceflight Center allows for an increased preliminary mission design cadence.
Developing an Accurate CFD Based Gust Model for the Truss Braced Wing Aircraft
NASA Technical Reports Server (NTRS)
Bartels, Robert E.
2013-01-01
The increased flexibility of long endurance aircraft having high aspect ratio wings necessitates attention to gust response and perhaps the incorporation of gust load alleviation. The design of civil transport aircraft with a strut or truss-braced high aspect ratio wing furthermore requires gust response analysis in the transonic cruise range. This requirement motivates the use of high fidelity nonlinear computational fluid dynamics (CFD) for gust response analysis. This paper presents the development of a CFD based gust model for the truss braced wing aircraft. A sharp-edged gust provides the gust system identification. The result of the system identification is several thousand time steps of instantaneous pressure coefficients over the entire vehicle. This data is filtered and downsampled to provide the snapshot data set from which a reduced order model is developed. A stochastic singular value decomposition algorithm is used to obtain a proper orthogonal decomposition (POD). The POD model is combined with a convolution integral to predict the time varying pressure coefficient distribution due to a novel gust profile. Finally the unsteady surface pressure response of the truss braced wing vehicle to a one-minus-cosine gust, simulated using the reduced order model, is compared with the full CFD.
ERIC Educational Resources Information Center
Vladescu, Jason C.; Carroll, Regina; Paden, Amber; Kodak, Tiffany M.
2012-01-01
The present study replicates and extends previous research on the use of video modeling (VM) with voiceover instruction to train staff to implement discrete-trial instruction (DTI). After staff trainees reached the mastery criterion when teaching an adult confederate with VM, they taught a child with a developmental disability using DTI. The…
Chon, K H; Cohen, R J; Holstein-Rathlou, N H
1997-01-01
A linear and nonlinear autoregressive moving average (ARMA) identification algorithm is developed for modeling time series data. The algorithm uses Laguerre expansion of kernals (LEK) to estimate Volterra-Wiener kernals. However, instead of estimating linear and nonlinear system dynamics via moving average models, as is the case for the Volterra-Wiener analysis, we propose an ARMA model-based approach. The proposed algorithm is essentially the same as LEK, but this algorithm is extended to include past values of the output as well. Thus, all of the advantages associated with using the Laguerre function remain with our algorithm; but, by extending the algorithm to the linear and nonlinear ARMA model, a significant reduction in the number of Laguerre functions can be made, compared with the Volterra-Wiener approach. This translates into a more compact system representation and makes the physiological interpretation of higher order kernels easier. Furthermore, simulation results show better performance of the proposed approach in estimating the system dynamics than LEK in certain cases, and it remains effective in the presence of significant additive measurement noise. PMID:9236985
Pino, Francisco; Roé, Nuria; Aguiar, Pablo; Falcon, Carles; Ros, Domènec; Pavía, Javier
2015-02-15
Purpose: Single photon emission computed tomography (SPECT) has become an important noninvasive imaging technique in small-animal research. Due to the high resolution required in small-animal SPECT systems, the spatially variant system response needs to be included in the reconstruction algorithm. Accurate modeling of the system response should result in a major improvement in the quality of reconstructed images. The aim of this study was to quantitatively assess the impact that an accurate modeling of spatially variant collimator/detector response has on image-quality parameters, using a low magnification SPECT system equipped with a pinhole collimator and a small gamma camera. Methods: Three methods were used to model the point spread function (PSF). For the first, only the geometrical pinhole aperture was included in the PSF. For the second, the septal penetration through the pinhole collimator was added. In the third method, the measured intrinsic detector response was incorporated. Tomographic spatial resolution was evaluated and contrast, recovery coefficients, contrast-to-noise ratio, and noise were quantified using a custom-built NEMA NU 4–2008 image-quality phantom. Results: A high correlation was found between the experimental data corresponding to intrinsic detector response and the fitted values obtained by means of an asymmetric Gaussian distribution. For all PSF models, resolution improved as the distance from the point source to the center of the field of view increased and when the acquisition radius diminished. An improvement of resolution was observed after a minimum of five iterations when the PSF modeling included more corrections. Contrast, recovery coefficients, and contrast-to-noise ratio were better for the same level of noise in the image when more accurate models were included. Ring-type artifacts were observed when the number of iterations exceeded 12. Conclusions: Accurate modeling of the PSF improves resolution, contrast, and recovery
Sapsis, Themistoklis P.; Majda, Andrew J.
2013-01-01
A framework for low-order predictive statistical modeling and uncertainty quantification in turbulent dynamical systems is developed here. These reduced-order, modified quasilinear Gaussian (ROMQG) algorithms apply to turbulent dynamical systems in which there is significant linear instability or linear nonnormal dynamics in the unperturbed system and energy-conserving nonlinear interactions that transfer energy from the unstable modes to the stable modes where dissipation occurs, resulting in a statistical steady state; such turbulent dynamical systems are ubiquitous in geophysical and engineering turbulence. The ROMQG method involves constructing a low-order, nonlinear, dynamical system for the mean and covariance statistics in the reduced subspace that has the unperturbed statistics as a stable fixed point and optimally incorporates the indirect effect of non-Gaussian third-order statistics for the unperturbed system in a systematic calibration stage. This calibration procedure is achieved through information involving only the mean and covariance statistics for the unperturbed equilibrium. The performance of the ROMQG algorithm is assessed on two stringent test cases: the 40-mode Lorenz 96 model mimicking midlatitude atmospheric turbulence and two-layer baroclinic models for high-latitude ocean turbulence with over 125,000 degrees of freedom. In the Lorenz 96 model, the ROMQG algorithm with just a single mode captures the transient response to random or deterministic forcing. For the baroclinic ocean turbulence models, the inexpensive ROMQG algorithm with 252 modes, less than 0.2% of the total, captures the nonlinear response of the energy, the heat flux, and even the one-dimensional energy and heat flux spectra. PMID:23918398
Yu, Victoria Y.; Tran, Angelia; Nguyen, Dan; Cao, Minsong; Ruan, Dan; Low, Daniel A.; Sheng, Ke
2015-01-01
Purpose: Significant dosimetric benefits had been previously demonstrated in highly noncoplanar treatment plans. In this study, the authors developed and verified an individualized collision model for the purpose of delivering highly noncoplanar radiotherapy and tested the feasibility of total delivery automation with Varian TrueBeam developer mode. Methods: A hand-held 3D scanner was used to capture the surfaces of an anthropomorphic phantom and a human subject, which were positioned with a computer-aided design model of a TrueBeam machine to create a detailed virtual geometrical collision model. The collision model included gantry, collimator, and couch motion degrees of freedom. The accuracy of the 3D scanner was validated by scanning a rigid cubical phantom with known dimensions. The collision model was then validated by generating 300 linear accelerator orientations corresponding to 300 gantry-to-couch and gantry-to-phantom distances, and comparing the corresponding distance measurements to their corresponding models. The linear accelerator orientations reflected uniformly sampled noncoplanar beam angles to the head, lung, and prostate. The distance discrepancies between measurements on the physical and virtual systems were used to estimate treatment-site-specific safety buffer distances with 0.1%, 0.01%, and 0.001% probability of collision between the gantry and couch or phantom. Plans containing 20 noncoplanar beams to the brain, lung, and prostate optimized via an in-house noncoplanar radiotherapy platform were converted into XML script for automated delivery and the entire delivery was recorded and timed to demonstrate the feasibility of automated delivery. Results: The 3D scanner measured the dimension of the 14 cm cubic phantom within 0.5 mm. The maximal absolute discrepancy between machine and model measurements for gantry-to-couch and gantry-to-phantom was 0.95 and 2.97 cm, respectively. The reduced accuracy of gantry-to-phantom measurements was
Are satellite based rainfall estimates accurate enough for crop modelling under Sahelian climate?
NASA Astrophysics Data System (ADS)
Ramarohetra, J.; Sultan, B.
2012-04-01
Agriculture is considered as the most climate dependant human activity. In West Africa and especially in the sudano-sahelian zone, rain-fed agriculture - that represents 93% of cultivated areas and is the means of support of 70% of the active population - is highly vulnerable to precipitation variability. To better understand and anticipate climate impacts on agriculture, crop models - that estimate crop yield from climate information (e.g rainfall, temperature, insolation, humidity) - have been developed. These crop models are useful (i) in ex ante analysis to quantify the impact of different strategies implementation - crop management (e.g. choice of varieties, sowing date), crop insurance or medium-range weather forecast - on yields, (ii) for early warning systems and to (iii) assess future food security. Yet, the successful application of these models depends on the accuracy of their climatic drivers. In the sudano-sahelian zone , the quality of precipitation estimations is then a key factor to understand and anticipate climate impacts on agriculture via crop modelling and yield estimations. Different kinds of precipitation estimations can be used. Ground measurements have long-time series but an insufficient network density, a large proportion of missing values, delay in reporting time, and they have limited availability. An answer to these shortcomings may lie in the field of remote sensing that provides satellite-based precipitation estimations. However, satellite-based rainfall estimates (SRFE) are not a direct measurement but rather an estimation of precipitation. Used as an input for crop models, it determines the performance of the simulated yield, hence SRFE require validation. The SARRAH crop model is used to model three different varieties of pearl millet (HKP, MTDO, Souna3) in a square degree centred on 13.5°N and 2.5°E, in Niger. Eight satellite-based rainfall daily products (PERSIANN, CMORPH, TRMM 3b42-RT, GSMAP MKV+, GPCP, TRMM 3b42v6, RFEv2 and
Yu, Victoria Y.; Tran, Angelia; Nguyen, Dan; Cao, Minsong; Ruan, Dan; Low, Daniel A.; Sheng, Ke
2015-11-15
Purpose: Significant dosimetric benefits had been previously demonstrated in highly noncoplanar treatment plans. In this study, the authors developed and verified an individualized collision model for the purpose of delivering highly noncoplanar radiotherapy and tested the feasibility of total delivery automation with Varian TrueBeam developer mode. Methods: A hand-held 3D scanner was used to capture the surfaces of an anthropomorphic phantom and a human subject, which were positioned with a computer-aided design model of a TrueBeam machine to create a detailed virtual geometrical collision model. The collision model included gantry, collimator, and couch motion degrees of freedom. The accuracy of the 3D scanner was validated by scanning a rigid cubical phantom with known dimensions. The collision model was then validated by generating 300 linear accelerator orientations corresponding to 300 gantry-to-couch and gantry-to-phantom distances, and comparing the corresponding distance measurements to their corresponding models. The linear accelerator orientations reflected uniformly sampled noncoplanar beam angles to the head, lung, and prostate. The distance discrepancies between measurements on the physical and virtual systems were used to estimate treatment-site-specific safety buffer distances with 0.1%, 0.01%, and 0.001% probability of collision between the gantry and couch or phantom. Plans containing 20 noncoplanar beams to the brain, lung, and prostate optimized via an in-house noncoplanar radiotherapy platform were converted into XML script for automated delivery and the entire delivery was recorded and timed to demonstrate the feasibility of automated delivery. Results: The 3D scanner measured the dimension of the 14 cm cubic phantom within 0.5 mm. The maximal absolute discrepancy between machine and model measurements for gantry-to-couch and gantry-to-phantom was 0.95 and 2.97 cm, respectively. The reduced accuracy of gantry-to-phantom measurements was
Multiscale constitutive modeling of polymer materials
NASA Astrophysics Data System (ADS)
Valavala, Pavan Kumar
Materials are inherently multi-scale in nature consisting of distinct characteristics at various length scales from atoms to bulk material. There are no widely accepted predictive multi-scale modeling techniques that span from atomic level to bulk relating the effects of the structure at the nanometer (10-9 meter) on macro-scale properties. Traditional engineering deals with treating matter as continuous with no internal structure. In contrast to engineers, physicists have dealt with matter in its discrete structure at small length scales to understand fundamental behavior of materials. Multiscale modeling is of great scientific and technical importance as it can aid in designing novel materials that will enable us to tailor properties specific to an application like multi-functional materials. Polymer nanocomposite materials have the potential to provide significant increases in mechanical properties relative to current polymers used for structural applications. The nanoscale reinforcements have the potential to increase the effective interface between the reinforcement and the matrix by orders of magnitude for a given reinforcement volume fraction as relative to traditional micro- or macro-scale reinforcements. To facilitate the development of polymer nanocomposite materials, constitutive relationships must be established that predict the bulk mechanical properties of the materials as a function of the molecular structure. A computational hierarchical multiscale modeling technique is developed to study the bulk-level constitutive behavior of polymeric materials as a function of its molecular chemistry. Various parameters and modeling techniques from computational chemistry to continuum mechanics are utilized for the current modeling method. The cause and effect relationship of the parameters are studied to establish an efficient modeling framework. The proposed methodology is applied to three different polymers and validated using experimental data available in
Fast and accurate low-dimensional reduction of biophysically detailed neuron models.
Marasco, Addolorata; Limongiello, Alessandro; Migliore, Michele
2012-01-01
Realistic modeling of neurons are quite successful in complementing traditional experimental techniques. However, their networks require a computational power beyond the capabilities of current supercomputers, and the methods used so far to reduce their complexity do not take into account the key features of the cells nor critical physiological properties. Here we introduce a new, automatic and fast method to map realistic neurons into equivalent reduced models running up to > 40 times faster while maintaining a very high accuracy of the membrane potential dynamics during synaptic inputs, and a direct link with experimental observables. The mapping of arbitrary sets of synaptic inputs, without additional fine tuning, would also allow the convenient and efficient implementation of a new generation of large-scale simulations of brain regions reproducing the biological variability observed in real neurons, with unprecedented advances to understand higher brain functions. PMID:23226594
An accurate in vitro model of the E. coli envelope.
Clifton, Luke A; Holt, Stephen A; Hughes, Arwel V; Daulton, Emma L; Arunmanee, Wanatchaporn; Heinrich, Frank; Khalid, Syma; Jefferies, Damien; Charlton, Timothy R; Webster, John R P; Kinane, Christian J; Lakey, Jeremy H
2015-10-01
Gram-negative bacteria are an increasingly serious source of antibiotic-resistant infections, partly owing to their characteristic protective envelope. This complex, 20 nm thick barrier includes a highly impermeable, asymmetric bilayer outer membrane (OM), which plays a pivotal role in resisting antibacterial chemotherapy. Nevertheless, the OM molecular structure and its dynamics are poorly understood because the structure is difficult to recreate or study in vitro. The successful formation and characterization of a fully asymmetric model envelope using Langmuir-Blodgett and Langmuir-Schaefer methods is now reported. Neutron reflectivity and isotopic labeling confirmed the expected structure and asymmetry and showed that experiments with antibacterial proteins reproduced published in vivo behavior. By closely recreating natural OM behavior, this model provides a much needed robust system for antibiotic development. PMID:26331292
Fast and accurate low-dimensional reduction of biophysically detailed neuron models.
Marasco, Addolorata; Limongiello, Alessandro; Migliore, Michele
2012-01-01
Realistic modeling of neurons are quite successful in complementing traditional experimental techniques. However, their networks require a computational power beyond the capabilities of current supercomputers, and the methods used so far to reduce their complexity do not take into account the key features of the cells nor critical physiological properties. Here we introduce a new, automatic and fast method to map realistic neurons into equivalent reduced models running up to > 40 times faster while maintaining a very high accuracy of the membrane potential dynamics during synaptic inputs, and a direct link with experimental observables. The mapping of arbitrary sets of synaptic inputs, without additional fine tuning, would also allow the convenient and efficient implementation of a new generation of large-scale simulations of brain regions reproducing the biological variability observed in real neurons, with unprecedented advances to understand higher brain functions.
An accurate two-phase approximate solution to the acute viral infection model
Perelson, Alan S
2009-01-01
During an acute viral infection, virus levels rise, reach a peak and then decline. Data and numerical solutions suggest the growth and decay phases are linear on a log scale. While viral dynamic models are typically nonlinear with analytical solutions difficult to obtain, the exponential nature of the solutions suggests approximations can be found. We derive a two-phase approximate solution to the target cell limited influenza model and illustrate the accuracy using data and previously established parameter values of six patients infected with influenza A. For one patient, the subsequent fall in virus concentration was not consistent with our predictions during the decay phase and an alternate approximation is derived. We find expressions for the rate and length of initial viral growth in terms of the parameters, the extent each parameter is involved in viral peaks, and the single parameter responsible for virus decay. We discuss applications of this analysis in antiviral treatments and investigating host and virus heterogeneities.
The Model 9977 Radioactive Material Packaging Primer
Abramczyk, G.
2015-10-09
The Model 9977 Packaging is a single containment drum style radioactive material (RAM) shipping container designed, tested and analyzed to meet the performance requirements of Title 10 the Code of Federal Regulations Part 71. A radioactive material shipping package, in combination with its contents, must perform three functions (please note that the performance criteria specified in the Code of Federal Regulations have alternate limits for normal operations and after accident conditions): Containment, the package must “contain” the radioactive material within it; Shielding, the packaging must limit its users and the public to radiation doses within specified limits; and Subcriticality, the package must maintain its radioactive material as subcritical
Robust and Accurate Modeling Approaches for Migraine Per-Patient Prediction from Ambulatory Data
Pagán, Josué; Irene De Orbe, M.; Gago, Ana; Sobrado, Mónica; Risco-Martín, José L.; Vivancos Mora, J.; Moya, José M.; Ayala, José L.
2015-01-01
Migraine is one of the most wide-spread neurological disorders, and its medical treatment represents a high percentage of the costs of health systems. In some patients, characteristic symptoms that precede the headache appear. However, they are nonspecific, and their prediction horizon is unknown and pretty variable; hence, these symptoms are almost useless for prediction, and they are not useful to advance the intake of drugs to be effective and neutralize the pain. To solve this problem, this paper sets up a realistic monitoring scenario where hemodynamic variables from real patients are monitored in ambulatory conditions with a wireless body sensor network (WBSN). The acquired data are used to evaluate the predictive capabilities and robustness against noise and failures in sensors of several modeling approaches. The obtained results encourage the development of per-patient models based on state-space models (N4SID) that are capable of providing average forecast windows of 47 min and a low rate of false positives. PMID:26134103
Mathematical model accurately predicts protein release from an affinity-based delivery system.
Vulic, Katarina; Pakulska, Malgosia M; Sonthalia, Rohit; Ramachandran, Arun; Shoichet, Molly S
2015-01-10
Affinity-based controlled release modulates the delivery of protein or small molecule therapeutics through transient dissociation/association. To understand which parameters can be used to tune release, we used a mathematical model based on simple binding kinetics. A comprehensive asymptotic analysis revealed three characteristic regimes for therapeutic release from affinity-based systems. These regimes can be controlled by diffusion or unbinding kinetics, and can exhibit release over either a single stage or two stages. This analysis fundamentally changes the way we think of controlling release from affinity-based systems and thereby explains some of the discrepancies in the literature on which parameters influence affinity-based release. The rate of protein release from affinity-based systems is determined by the balance of diffusion of the therapeutic agent through the hydrogel and the dissociation kinetics of the affinity pair. Equations for tuning protein release rate by altering the strength (KD) of the affinity interaction, the concentration of binding ligand in the system, the rate of dissociation (koff) of the complex, and the hydrogel size and geometry, are provided. We validated our model by collapsing the model simulations and the experimental data from a recently described affinity release system, to a single master curve. Importantly, this mathematical analysis can be applied to any single species affinity-based system to determine the parameters required for a desired release profile. PMID:25449806
NASA Astrophysics Data System (ADS)
Naumenko, Mikhail; Guzivaty, Vadim; Sapelko, Tatiana
2016-04-01
Lake morphometry refers to physical factors (shape, size, structure, etc) that determine the lake depression. Morphology has a great influence on lake ecological characteristics especially on water thermal conditions and mixing depth. Depth analyses, including sediment measurement at various depths, volumes of strata and shoreline characteristics are often critical to the investigation of biological, chemical and physical properties of fresh waters as well as theoretical retention time. Management techniques such as loading capacity for effluents and selective removal of undesirable components of the biota are also dependent on detailed knowledge of the morphometry and flow characteristics. During the recent years a lake bathymetric surveys were carried out by using echo sounder with a high bottom depth resolution and GPS coordinate determination. Few digital bathymetric models have been created with 10*10 m spatial grid for some small lakes of Russian Plain which the areas not exceed 1-2 sq. km. The statistical characteristics of the depth and slopes distribution of these lakes calculated on an equidistant grid. It will provide the level-surface-volume variations of small lakes and reservoirs, calculated through combination of various satellite images. We discuss the methodological aspects of creating of morphometric models of depths and slopes of small lakes as well as the advantages of digital models over traditional methods.
Towards a More Accurate Solar Power Forecast By Improving NWP Model Physics
NASA Astrophysics Data System (ADS)
Köhler, C.; Lee, D.; Steiner, A.; Ritter, B.
2014-12-01
The growing importance and successive expansion of renewable energies raise new challenges for decision makers, transmission system operators, scientists and many more. In this interdisciplinary field, the role of Numerical Weather Prediction (NWP) is to reduce the uncertainties associated with the large share of weather-dependent power sources. Precise power forecast, well-timed energy trading on the stock market, and electrical grid stability can be maintained. The research project EWeLiNE is a collaboration of the German Weather Service (DWD), the Fraunhofer Institute (IWES) and three German transmission system operators (TSOs). Together, wind and photovoltaic (PV) power forecasts shall be improved by combining optimized NWP and enhanced power forecast models. The conducted work focuses on the identification of critical weather situations and the associated errors in the German regional NWP model COSMO-DE. Not only the representation of the model cloud characteristics, but also special events like Sahara dust over Germany and the solar eclipse in 2015 are treated and their effect on solar power accounted for. An overview of the EWeLiNE project and results of the ongoing research will be presented.
NASA Astrophysics Data System (ADS)
Jiang, Yongfei; Zhang, Jun; Zhao, Wanhua
2015-05-01
Hemodynamics altered by stent implantation is well-known to be closely related to in-stent restenosis. Computational fluid dynamics (CFD) method has been used to investigate the hemodynamics in stented arteries in detail and help to analyze the performances of stents. In this study, blood models with Newtonian or non-Newtonian properties were numerically investigated for the hemodynamics at steady or pulsatile inlet conditions respectively employing CFD based on the finite volume method. The results showed that the blood model with non-Newtonian property decreased the area of low wall shear stress (WSS) compared with the blood model with Newtonian property and the magnitude of WSS varied with the magnitude and waveform of the inlet velocity. The study indicates that the inlet conditions and blood models are all important for accurately predicting the hemodynamics. This will be beneficial to estimate the performances of stents and also help clinicians to select the proper stents for the patients.
Accurate 3d Textured Models of Vessels for the Improvement of the Educational Tools of a Museum
NASA Astrophysics Data System (ADS)
Soile, S.; Adam, K.; Ioannidis, C.; Georgopoulos, A.
2013-02-01
Besides the demonstration of the findings, modern museums organize educational programs which aim to experience and knowledge sharing combined with entertainment rather than to pure learning. Toward that effort, 2D and 3D digital representations are gradually replacing the traditional recording of the findings through photos or drawings. The present paper refers to a project that aims to create 3D textured models of two lekythoi that are exhibited in the National Archaeological Museum of Athens in Greece; on the surfaces of these lekythoi scenes of the adventures of Odysseus are depicted. The project is expected to support the production of an educational movie and some other relevant interactive educational programs for the museum. The creation of accurate developments of the paintings and of accurate 3D models is the basis for the visualization of the adventures of the mythical hero. The data collection was made by using a structured light scanner consisting of two machine vision cameras that are used for the determination of geometry of the object, a high resolution camera for the recording of the texture, and a DLP projector. The creation of the final accurate 3D textured model is a complicated and tiring procedure which includes the collection of geometric data, the creation of the surface, the noise filtering, the merging of individual surfaces, the creation of a c-mesh, the creation of the UV map, the provision of the texture and, finally, the general processing of the 3D textured object. For a better result a combination of commercial and in-house software made for the automation of various steps of the procedure was used. The results derived from the above procedure were especially satisfactory in terms of accuracy and quality of the model. However, the procedure was proved to be time consuming while the use of various software packages presumes the services of a specialist.
Guo, En-Yu; Chawla, Nikhilesh; Jing, Tao; Torquato, Salvatore; Jiao, Yang
2014-03-01
Heterogeneous materials are ubiquitous in nature and synthetic situations and have a wide range of important engineering applications. Accurate modeling and reconstructing three-dimensional (3D) microstructure of topologically complex materials from limited morphological information such as a two-dimensional (2D) micrograph is crucial to the assessment and prediction of effective material properties and performance under extreme conditions. Here, we extend a recently developed dilation–erosion method and employ the Yeong–Torquato stochastic reconstruction procedure to model and generate 3D austenitic–ferritic cast duplex stainless steel microstructure containing percolating filamentary ferrite phase from 2D optical micrographs of the material sample. Specifically, the ferrite phase is dilated to produce a modified target 2D microstructure and the resulting 3D reconstruction is eroded to recover the percolating ferrite filaments. The dilation–erosion reconstruction is compared with the actual 3D microstructure, obtained from serial sectioning (polishing), as well as the standard stochastic reconstructions incorporating topological connectedness information. The fact that the former can achieve the same level of accuracy as the latter suggests that the dilation–erosion procedure is tantamount to incorporating appreciably more topological and geometrical information into the reconstruction while being much more computationally efficient. - Highlights: • Spatial correlation functions used to characterize filamentary ferrite phase • Clustering information assessed from 3D experimental structure via serial sectioning • Stochastic reconstruction used to generate 3D virtual structure 2D micrograph • Dilation–erosion method to improve accuracy of 3D reconstruction.
Reynolds, Andrew M.; Lihoreau, Mathieu; Chittka, Lars
2013-01-01
Pollinating bees develop foraging circuits (traplines) to visit multiple flowers in a manner that minimizes overall travel distance, a task analogous to the travelling salesman problem. We report on an in-depth exploration of an iterative improvement heuristic model of bumblebee traplining previously found to accurately replicate the establishment of stable routes by bees between flowers distributed over several hectares. The critical test for a model is its predictive power for empirical data for which the model has not been specifically developed, and here the model is shown to be consistent with observations from different research groups made at several spatial scales and using multiple configurations of flowers. We refine the model to account for the spatial search strategy of bees exploring their environment, and test several previously unexplored predictions. We find that the model predicts accurately 1) the increasing propensity of bees to optimize their foraging routes with increasing spatial scale; 2) that bees cannot establish stable optimal traplines for all spatial configurations of rewarding flowers; 3) the observed trade-off between travel distance and prioritization of high-reward sites (with a slight modification of the model); 4) the temporal pattern with which bees acquire approximate solutions to travelling salesman-like problems over several dozen foraging bouts; 5) the instability of visitation schedules in some spatial configurations of flowers; 6) the observation that in some flower arrays, bees' visitation schedules are highly individually different; 7) the searching behaviour that leads to efficient location of flowers and routes between them. Our model constitutes a robust theoretical platform to generate novel hypotheses and refine our understanding about how small-brained insects develop a representation of space and use it to navigate in complex and dynamic environments. PMID:23505353
Reynolds, Andrew M; Lihoreau, Mathieu; Chittka, Lars
2013-01-01
Pollinating bees develop foraging circuits (traplines) to visit multiple flowers in a manner that minimizes overall travel distance, a task analogous to the travelling salesman problem. We report on an in-depth exploration of an iterative improvement heuristic model of bumblebee traplining previously found to accurately replicate the establishment of stable routes by bees between flowers distributed over several hectares. The critical test for a model is its predictive power for empirical data for which the model has not been specifically developed, and here the model is shown to be consistent with observations from different research groups made at several spatial scales and using multiple configurations of flowers. We refine the model to account for the spatial search strategy of bees exploring their environment, and test several previously unexplored predictions. We find that the model predicts accurately 1) the increasing propensity of bees to optimize their foraging routes with increasing spatial scale; 2) that bees cannot establish stable optimal traplines for all spatial configurations of rewarding flowers; 3) the observed trade-off between travel distance and prioritization of high-reward sites (with a slight modification of the model); 4) the temporal pattern with which bees acquire approximate solutions to travelling salesman-like problems over several dozen foraging bouts; 5) the instability of visitation schedules in some spatial configurations of flowers; 6) the observation that in some flower arrays, bees' visitation schedules are highly individually different; 7) the searching behaviour that leads to efficient location of flowers and routes between them. Our model constitutes a robust theoretical platform to generate novel hypotheses and refine our understanding about how small-brained insects develop a representation of space and use it to navigate in complex and dynamic environments.
Development of a Godunov-type model for the accurate simulation of dispersion dominated waves
NASA Astrophysics Data System (ADS)
Bradford, Scott F.
2016-10-01
A new numerical model based on the Navier-Stokes equations is presented for the simulation of dispersion dominated waves. The equations are solved by splitting the pressure into hydrostatic and non-hydrostatic components. The Godunov approach is utilized to solve the hydrostatic flow equations and the resulting velocity field is then corrected to be divergence free. Alternative techniques for the time integration of the non-hydrostatic pressure gradients are presented and investigated in order to improve the accuracy of dispersion dominated wave simulations. Numerical predictions are compared with analytical solutions and experimental data for test cases involving standing, shoaling, refracting, and breaking waves.
Considering mask pellicle effect for more accurate OPC model at 45nm technology node
NASA Astrophysics Data System (ADS)
Wang, Ching-Heng; Liu, Qingwei; Zhang, Liguo
2008-11-01
Now it comes to the 45nm technology node, which should be the first generation of the immersion micro-lithography. And the brand-new lithography tool makes many optical effects, which can be ignored at 90nm and 65nm nodes, now have significant impact on the pattern transmission process from design to silicon. Among all the effects, one that needs to be pay attention to is the mask pellicle effect's impact on the critical dimension variation. With the implement of hyper-NA lithography tools, light transmits the mask pellicle vertically is not a good approximation now, and the image blurring induced by the mask pellicle should be taken into account in the computational microlithography. In this works, we investigate how the mask pellicle impacts the accuracy of the OPC model. And we will show that considering the extremely tight critical dimension control spec for 45nm generation node, to take the mask pellicle effect into the OPC model now becomes necessary.
Bardhan, Jaydeep P.; Jungwirth, Pavel; Makowski, Lee
2012-01-01
Two mechanisms have been proposed to drive asymmetric solvent response to a solute charge: a static potential contribution similar to the liquid-vapor potential, and a steric contribution associated with a water molecule's structure and charge distribution. In this work, we use free-energy perturbation molecular-dynamics calculations in explicit water to show that these mechanisms act in complementary regimes; the large static potential (∼44 kJ/mol/e) dominates asymmetric response for deeply buried charges, and the steric contribution dominates for charges near the solute-solvent interface. Therefore, both mechanisms must be included in order to fully account for asymmetric solvation in general. Our calculations suggest that the steric contribution leads to a remarkable deviation from the popular “linear response” model in which the reaction potential changes linearly as a function of charge. In fact, the potential varies in a piecewise-linear fashion, i.e., with different proportionality constants depending on the sign of the charge. This discrepancy is significant even when the charge is completely buried, and holds for solutes larger than single atoms. Together, these mechanisms suggest that implicit-solvent models can be improved using a combination of affine response (an offset due to the static potential) and piecewise-linear response (due to the steric contribution). PMID:23020318
Arctic sea ice modeling with the material-point method.
Peterson, Kara J.; Bochev, Pavel Blagoveston
2010-04-01
Arctic sea ice plays an important role in global climate by reflecting solar radiation and insulating the ocean from the atmosphere. Due to feedback effects, the Arctic sea ice cover is changing rapidly. To accurately model this change, high-resolution calculations must incorporate: (1) annual cycle of growth and melt due to radiative forcing; (2) mechanical deformation due to surface winds, ocean currents and Coriolis forces; and (3) localized effects of leads and ridges. We have demonstrated a new mathematical algorithm for solving the sea ice governing equations using the material-point method with an elastic-decohesive constitutive model. An initial comparison with the LANL CICE code indicates that the ice edge is sharper using Materials-Point Method (MPM), but that many of the overall features are similar.
Strain Rate Dependant Material Model for Orthotropic Metals
NASA Astrophysics Data System (ADS)
Vignjevic, Rade
2016-08-01
In manufacturing processes anisotropic metals are often exposed to the loading with high strain rates in the range from 102 s-1 to 106 s-1 (e.g. stamping, cold spraying and explosive forming). These types of loading often involve generation and propagation of shock waves within the material. The material behaviour under such a complex loading needs to be accurately modelled, in order to optimise the manufacturing process and achieve appropriate properties of the manufactured component. The presented research is related to development and validation of a thermodynamically consistent physically based constitutive model for metals under high rate loading. The model is capable of modelling damage, failure and formation and propagation of shock waves in anisotropic metals. The model has two main parts: the strength part which defines the material response to shear deformation and an equation of state (EOS) which defines the material response to isotropic volumetric deformation [1]. The constitutive model was implemented into the transient nonlinear finite element code DYNA3D [2] and our in house SPH code. Limited model validation was performed by simulating a number of high velocity material characterisation and validation impact tests. The new damage model was developed in the framework of configurational continuum mechanics and irreversible thermodynamics with internal state variables. The use of the multiplicative decomposition of deformation gradient makes the model applicable to arbitrary plastic and damage deformations. To account for the physical mechanisms of failure, the concept of thermally activated damage initially proposed by Tuller and Bucher [3], Klepaczko [4] was adopted as the basis for the new damage evolution model. This makes the proposed damage/failure model compatible with the Mechanical Threshold Strength (MTS) model Follansbee and Kocks [5], 1988; Chen and Gray [6] which was used to control evolution of flow stress during plastic deformation. In
TRIM—3D: a three-dimensional model for accurate simulation of shallow water flow
Casulli, Vincenzo; Bertolazzi, Enrico; Cheng, Ralph T.
1993-01-01
A semi-implicit finite difference formulation for the numerical solution of three-dimensional tidal circulation is discussed. The governing equations are the three-dimensional Reynolds equations in which the pressure is assumed to be hydrostatic. A minimal degree of implicitness has been introduced in the finite difference formula so that the resulting algorithm permits the use of large time steps at a minimal computational cost. This formulation includes the simulation of flooding and drying of tidal flats, and is fully vectorizable for an efficient implementation on modern vector computers. The high computational efficiency of this method has made it possible to provide the fine details of circulation structure in complex regions that previous studies were unable to obtain. For proper interpretation of the model results suitable interactive graphics is also an essential tool.
A microbial clock provides an accurate estimate of the postmortem interval in a mouse model system
Metcalf, Jessica L; Wegener Parfrey, Laura; Gonzalez, Antonio; Lauber, Christian L; Knights, Dan; Ackermann, Gail; Humphrey, Gregory C; Gebert, Matthew J; Van Treuren, Will; Berg-Lyons, Donna; Keepers, Kyle; Guo, Yan; Bullard, James; Fierer, Noah; Carter, David O; Knight, Rob
2013-01-01
Establishing the time since death is critical in every death investigation, yet existing techniques are susceptible to a range of errors and biases. For example, forensic entomology is widely used to assess the postmortem interval (PMI), but errors can range from days to months. Microbes may provide a novel method for estimating PMI that avoids many of these limitations. Here we show that postmortem microbial community changes are dramatic, measurable, and repeatable in a mouse model system, allowing PMI to be estimated within approximately 3 days over 48 days. Our results provide a detailed understanding of bacterial and microbial eukaryotic ecology within a decomposing corpse system and suggest that microbial community data can be developed into a forensic tool for estimating PMI. DOI: http://dx.doi.org/10.7554/eLife.01104.001 PMID:24137541
NASA Astrophysics Data System (ADS)
Chien Chang, Jia-Ren; Tai, Cheng-Chi
2006-07-01
This article reports on the design and development of a complete, programmable electrocardiogram (ECG) generator, which can be used for the testing, calibration and maintenance of electrocardiograph equipment. A modified mathematical model, developed from the three coupled ordinary differential equations of McSharry et al. [IEEE Trans. Biomed. Eng. 50, 289, (2003)], was used to locate precisely the positions of the onset, termination, angle, and duration of individual components in an ECG. Generator facilities are provided so the user can adjust the signal amplitude, heart rate, QRS-complex slopes, and P- and T-wave settings. The heart rate can be adjusted in increments of 1BPM (beats per minute), from 20to176BPM, while the amplitude of the ECG signal can be set from 0.1to400mV with a 0.1mV resolution. Experimental results show that the proposed concept and the resulting system are feasible.
Multiscale Materials Modeling in an Industrial Environment.
Weiß, Horst; Deglmann, Peter; In 't Veld, Pieter J; Cetinkaya, Murat; Schreiner, Eduard
2016-06-01
In this review, we sketch the materials modeling process in industry. We show that predictive and fast modeling is a prerequisite for successful participation in research and development processes in the chemical industry. Stable and highly automated workflows suitable for handling complex systems are a must. In particular, we review approaches to build and parameterize soft matter systems. By satisfying these prerequisites, efficiency for the development of new materials can be significantly improved, as exemplified here for formulation polymer development. This is in fact in line with recent Materials Genome Initiative efforts sponsored by the US government. Valuable contributions to product development are possible today by combining existing modeling techniques in an intelligent fashion, provided modeling and experiment work hand in hand. PMID:26927661
Material modeling of biofilm mechanical properties.
Laspidou, C S; Spyrou, L A; Aravas, N; Rittmann, B E
2014-05-01
A biofilm material model and a procedure for numerical integration are developed in this article. They enable calculation of a composite Young's modulus that varies in the biofilm and evolves with deformation. The biofilm-material model makes it possible to introduce a modeling example, produced by the Unified Multi-Component Cellular Automaton model, into the general-purpose finite-element code ABAQUS. Compressive, tensile, and shear loads are imposed, and the way the biofilm mechanical properties evolve is assessed. Results show that the local values of Young's modulus increase under compressive loading, since compression results in the voids "closing," thus making the material stiffer. For the opposite reason, biofilm stiffness decreases when tensile loads are imposed. Furthermore, the biofilm is more compliant in shear than in compression or tension due to the how the elastic shear modulus relates to Young's modulus. PMID:24560820
Materials and techniques for model construction
NASA Technical Reports Server (NTRS)
Wigley, D. A.
1985-01-01
The problems confronting the designer of models for cryogenic wind tunnel models are discussed with particular reference to the difficulties in obtaining appropriate data on the mechanical and physical properties of candidate materials and their fabrication technologies. The relationship between strength and toughness of alloys is discussed in the context of maximizing both and avoiding the problem of dimensional and microstructural instability. All major classes of materials used in model construction are considered in some detail and in the Appendix selected numerical data is given for the most relevant materials. The stepped-specimen program to investigate stress-induced dimensional changes in alloys is discussed in detail together with interpretation of the initial results. The methods used to bond model components are considered with particular reference to the selection of filler alloys and temperature cycles to avoid microstructural degradation and loss of mechanical properties.
Multiscale Materials Modeling in an Industrial Environment.
Weiß, Horst; Deglmann, Peter; In 't Veld, Pieter J; Cetinkaya, Murat; Schreiner, Eduard
2016-06-01
In this review, we sketch the materials modeling process in industry. We show that predictive and fast modeling is a prerequisite for successful participation in research and development processes in the chemical industry. Stable and highly automated workflows suitable for handling complex systems are a must. In particular, we review approaches to build and parameterize soft matter systems. By satisfying these prerequisites, efficiency for the development of new materials can be significantly improved, as exemplified here for formulation polymer development. This is in fact in line with recent Materials Genome Initiative efforts sponsored by the US government. Valuable contributions to product development are possible today by combining existing modeling techniques in an intelligent fashion, provided modeling and experiment work hand in hand.
NASA Astrophysics Data System (ADS)
Tao, Jianmin; Rappe, Andrew M.
2016-01-01
Due to the absence of the long-range van der Waals (vdW) interaction, conventional density functional theory (DFT) often fails in the description of molecular complexes and solids. In recent years, considerable progress has been made in the development of the vdW correction. However, the vdW correction based on the leading-order coefficient C6 alone can only achieve limited accuracy, while accurate modeling of higher-order coefficients remains a formidable task, due to the strong non-additivity effect. Here, we apply a model dynamic multipole polarizability within a modified single-frequency approximation to calculate C8 and C10 between small molecules. We find that the higher-order vdW coefficients from this model can achieve remarkable accuracy, with mean absolute relative deviations of 5% for C8 and 7% for C10. Inclusion of accurate higher-order contributions in the vdW correction will effectively enhance the predictive power of DFT in condensed matter physics and quantum chemistry.
Accurate analytical modelling of cosmic ray induced failure rates of power semiconductor devices
NASA Astrophysics Data System (ADS)
Bauer, Friedhelm D.
2009-06-01
A new, simple and efficient approach is presented to conduct estimations of the cosmic ray induced failure rate for high voltage silicon power devices early in the design phase. This allows combining common design issues such as device losses and safe operating area with the constraints imposed by the reliability to result in a better and overall more efficient design methodology. Starting from an experimental and theoretical background brought forth a few yeas ago [Kabza H et al. Cosmic radiation as a cause for power device failure and possible countermeasures. In: Proceedings of the sixth international symposium on power semiconductor devices and IC's, Davos, Switzerland; 1994. p. 9-12, Zeller HR. Cosmic ray induced breakdown in high voltage semiconductor devices, microscopic model and possible countermeasures. In: Proceedings of the sixth international symposium on power semiconductor devices and IC's, Davos, Switzerland; 1994. p. 339-40, and Matsuda H et al. Analysis of GTO failure mode during d.c. blocking. In: Proceedings of the sixth international symposium on power semiconductor devices and IC's, Davos, Switzerland; 1994. p. 221-5], an exact solution of the failure rate integral is derived and presented in a form which lends itself to be combined with the results available from commercial semiconductor simulation tools. Hence, failure rate integrals can be obtained with relative ease for realistic two- and even three-dimensional semiconductor geometries. Two case studies relating to IGBT cell design and planar junction termination layout demonstrate the purpose of the method.
Accurate Estimation of Protein Folding and Unfolding Times: Beyond Markov State Models.
Suárez, Ernesto; Adelman, Joshua L; Zuckerman, Daniel M
2016-08-01
Because standard molecular dynamics (MD) simulations are unable to access time scales of interest in complex biomolecular systems, it is common to "stitch together" information from multiple shorter trajectories using approximate Markov state model (MSM) analysis. However, MSMs may require significant tuning and can yield biased results. Here, by analyzing some of the longest protein MD data sets available (>100 μs per protein), we show that estimators constructed based on exact non-Markovian (NM) principles can yield significantly improved mean first-passage times (MFPTs) for protein folding and unfolding. In some cases, MSM bias of more than an order of magnitude can be corrected when identical trajectory data are reanalyzed by non-Markovian approaches. The NM analysis includes "history" information, higher order time correlations compared to MSMs, that is available in every MD trajectory. The NM strategy is insensitive to fine details of the states used and works well when a fine time-discretization (i.e., small "lag time") is used. PMID:27340835
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.
NASA Astrophysics Data System (ADS)
Weber, Tobias K. D.; Riedel, Thomas
2015-04-01
Free water is a prerequesite to chemical reactions and biological activity in earth's upper crust essential to life. The void volume between the solid compounds provides space for water, air, and organisms that thrive on the consumption of minerals and organic matter thereby regulating soil carbon turnover. However, not all water in the pore space in soils and sediments is in its liquid state. This is a result of the adhesive forces which reduce the water activity in small pores and charged mineral surfaces. This water has a lower tendency to react chemically in solution as this additional binding energy lowers its activity. In this work, we estimated the amount of soil pore water that is thermodynamically different from a simple aqueous solution. The quantity of soil pore water with properties different to liquid water was found to systematically increase with increasing clay content. The significance of this is that the grain size and surface area apparently affects the thermodynamic state of water. This implies that current methods to determine the amount of water content, traditionally determined from bulk density or gravimetric water content after drying at 105°C overestimates the amount of free water in a soil especially at higher clay content. Our findings have consequences for biogeochemical processes in soils, e.g. nutrients may be contained in water which is not free which could enhance preservation. From water activity measurements on a set of various soils with 0 to 100 wt-% clay, we can show that 5 to 130 mg H2O per g of soil can generally be considered as unsuitable for microbial respiration. These results may therefore provide a unifying explanation for the grain size dependency of organic matter preservation in sedimentary environments and call for a revised view on the biogeochemical environment in soils and sediments. This could allow a different type of process oriented modelling.
Gaustad, Gabrielle; Olivetti, Elsa; Kirchain, Randolph
2011-05-01
Increasing recycling will be a key strategy for moving toward sustainable materials usage. There are many barriers to increasing recycling, including quality issues in the scrap stream. Repeated recycling can compound this problem through the accumulation of tramp elements over time. This paper explores the importance of capturing recycler decision-making in accurately modeling accumulation and the value of technologies intended to mitigate it. A method was developed combining dynamic material flow analysis with allocation of those materials into production portfolios using blending models. Using this methodology, three scrap allocation methods were explored in the context of a case study of aluminum use: scrap pooling, pseudoclosed loop, and market-based. Results from this case analysis suggest that market-driven decisions and upgrading technologies can partially mitigate the negative impact of accumulation on scrap utilization, thereby increasing scrap use and reducing greenhouse gas emissions. A market-based allocation method for modeling material flows suggests a higher value for upgrading strategies compared to a pseudoclosed loop or pooling allocation method for the scenarios explored. PMID:21438601
NASA Astrophysics Data System (ADS)
Malik, Arif Sultan
This work presents improved technology for attaining high-quality rolled metal strip. The new technology is based on an innovative method to model both the static and dynamic characteristics of rolling mill deflection, and it applies equally to both cluster-type and non cluster-type rolling mill configurations. By effectively combining numerical Finite Element Analysis (FEA) with analytical solid mechanics, the devised approach delivers a rapid, accurate, flexible, high-fidelity model useful for optimizing many important rolling parameters. The associated static deflection model enables computation of the thickness profile and corresponding flatness of the rolled strip. Accurate methods of predicting the strip thickness profile and strip flatness are important in rolling mill design, rolling schedule set-up, control of mill flatness actuators, and optimization of ground roll profiles. The corresponding dynamic deflection model enables solution of the standard eigenvalue problem to determine natural frequencies and modes of vibration. The presented method for solving the roll-stack deflection problem offers several important advantages over traditional methods. In particular, it includes continuity of elastic foundations, non-iterative solution when using pre-determined elastic foundation moduli, continuous third-order displacement fields, simple stress-field determination, the ability to calculate dynamic characteristics, and a comparatively faster solution time. Consistent with the most advanced existing methods, the presented method accommodates loading conditions that represent roll crowning, roll bending, roll shifting, and roll crossing mechanisms. Validation of the static model is provided by comparing results and solution time with large-scale, commercial finite element simulations. In addition to examples with the common 4-high vertical stand rolling mill, application of the presented method to the most complex of rolling mill configurations is demonstrated
Modeling of Irradiation Hardening of Polycrystalline Materials
Li, Dongsheng; Zbib, Hussein M.; Garmestani, Hamid; Sun, Xin; Khaleel, Mohammad A.
2011-09-14
High energy particle irradiation of structural polycrystalline materials usually produces irradiation hardening and embrittlement. The development of predict capability for the influence of irradiation on mechanical behavior is very important in materials design for next generation reactors. In this work a multiscale approach was implemented to predict irradiation hardening of body centered cubic (bcc) alpha-iron. The effect of defect density, texture and grain boundary was investigated. In the microscale, dislocation dynamics models were used to predict the critical resolved shear stress from the evolution of local dislocation and defects. In the macroscale, a viscoplastic self-consistent model was applied to predict the irradiation hardening in samples with changes in texture and grain boundary. This multiscale modeling can guide performance evaluation of structural materials used in next generation nuclear reactors.
Modeling ready biodegradability of fragrance materials.
Ceriani, Lidia; Papa, Ester; Kovarich, Simona; Boethling, Robert; Gramatica, Paola
2015-06-01
In the present study, quantitative structure activity relationships were developed for predicting ready biodegradability of approximately 200 heterogeneous fragrance materials. Two classification methods, classification and regression tree (CART) and k-nearest neighbors (kNN), were applied to perform the modeling. The models were validated with multiple external prediction sets, and the structural applicability domain was verified by the leverage approach. The best models had good sensitivity (internal ≥80%; external ≥68%), specificity (internal ≥80%; external 73%), and overall accuracy (≥75%). Results from the comparison with BIOWIN global models, based on group contribution method, show that specific models developed in the present study perform better in prediction than BIOWIN6, in particular for the correct classification of not readily biodegradable fragrance materials.
NASA Astrophysics Data System (ADS)
Rong, Y. M.; Chang, Y.; Huang, Y.; Zhang, G. J.; Shao, X. Y.
2015-12-01
There are few researches that concentrate on the prediction of the bead geometry for laser brazing with crimping butt. This paper addressed the accurate prediction of the bead profile by developing a generalized regression neural network (GRNN) algorithm. Firstly GRNN model was developed and trained to decrease the prediction error that may be influenced by the sample size. Then the prediction accuracy was demonstrated by comparing with other articles and back propagation artificial neural network (BPNN) algorithm. Eventually the reliability and stability of GRNN model were discussed from the points of average relative error (ARE), mean square error (MSE) and root mean square error (RMSE), while the maximum ARE and MSE were 6.94% and 0.0303 that were clearly less than those (14.28% and 0.0832) predicted by BPNN. Obviously, it was proved that the prediction accuracy was improved at least 2 times, and the stability was also increased much more.
Gray, Alan; Harlen, Oliver G.; Harris, Sarah A.; Khalid, Syma; Leung, Yuk Ming; Lonsdale, Richard; Mulholland, Adrian J.; Pearson, Arwen R.; Read, Daniel J.; Richardson, Robin A.
2015-01-01
Despite huge advances in the computational techniques available for simulating biomolecules at the quantum-mechanical, atomistic and coarse-grained levels, there is still a widespread perception amongst the experimental community that these calculations are highly specialist and are not generally applicable by researchers outside the theoretical community. In this article, the successes and limitations of biomolecular simulation and the further developments that are likely in the near future are discussed. A brief overview is also provided of the experimental biophysical methods that are commonly used to probe biomolecular structure and dynamics, and the accuracy of the information that can be obtained from each is compared with that from modelling. It is concluded that progress towards an accurate spatial and temporal model of biomacromolecules requires a combination of all of these biophysical techniques, both experimental and computational. PMID:25615870
Modeling of transformation toughening in brittle materials
LeSar, R.; Rollett, A.D. ); Srolovitz, D.J. . Dept. of Materials Science and Engineering)
1992-01-24
Results from modeling of transformation toughening in brittle materials using a discrete micromechanical model are presented. The material is represented as a two-dimensional triangular array of nodes connected by elastic springs. Microstructural effects are included by varying the spring parameters for the bulk, grain boundaries, and transforming particles. Using the width of the damage zone and the effective compliance (after the initial creation of the damage zone) as measures of fracture toughness, we find that there is a strong dependence of toughness on the amount, size, and shape of the transforming particles, with the maximum toughness achieved with the higher amounts of the larger particles.
Extended model of the photoinitiation mechanisms in photopolymer materials
Liu Shui; Gleeson, Michael R.; Sabol, Dusan; Sheridan, John T.
2009-11-15
In order to further improve photopolymer materials for applications such as data storage, a deeper understanding of the photochemical mechanisms which are present during the formation of holographic gratings has become ever more crucial. This is especially true of the photoinitiation processes, since holographic data storage requires multiple sequential short exposures. Previously, models describing the temporal variation in the photosensitizer (dye) concentration as a function of exposure have been presented and applied to two different types of photosensitizer, i.e., Methylene Blue and Erythrosine B, in a polyvinyl alcohol/acrylamide based photopolymer. These models include the effects of photosensitizer recovery and bleaching under certain limiting conditions. In this paper, based on a detailed study of the photochemical reactions, the previous models are further developed to more physically represent these effects. This enables a more accurate description of the time varying dye absorption, recovery, and bleaching, and therefore of the generation of primary radicals in photopolymers containing such dyes.
An Overview of Mesoscale Material Modeling with Eulerian Hydrocodes
NASA Astrophysics Data System (ADS)
Benson, David
2013-06-01
Eulerian hydrocodes were originally developed for simulating strong shocks in solids and fluids, but their ability to handle arbitrarily large deformations and the formation of new free surfaces makes them attractive for simulating the deformation and failure of materials at the mesoscopic scale. A summary of some of the numerical techniques that have been developed to address common issues for this class of problems is presented with the shock compression of powders used as a model problem. Achieving the correct packing density with the correct statistical distribution of particle sizes and shapes is, in itself, a challenging problem. However, since Eulerian codes permit multiple materials within each element, or cell, the material interfaces do not have to follow the mesh lines. The use of digital image processing to map the pixels of micrographs to the Eulerian mesh has proven to be a popular and useful means of creating accurate models of complex microstructures. Micro CT scans have been used to extend this approach to three dimensions for several classes of materials. The interaction between the particles is of considerable interest. During shock compression, individual particles may melt and form jets, and the voids between them collapse. Dynamic interface ordering has become a necessity, and many codes now have a suite of options for handling multi-material mechanics. True contact algorithms are now replacing multi-material approximations in some cases. At the mesoscale, material properties often vary spatially due to sub-scale effects. Using a large number of material species to represent the variations is usually unattractive. Directly specifying the properties point-wise as history variables has not proven successful because the limiters in the transport algorithms quickly smooth out the variations. Circumventing the limiter problem is shown to be relatively simple with the use of a reference configuration and the transport of the initial coordinates
NASA Astrophysics Data System (ADS)
Pau, George Shu Heng; Shen, Chaopeng; Riley, William J.; Liu, Yaning
2016-02-01
The topography, and the biotic and abiotic parameters are typically upscaled to make watershed-scale hydrologic-biogeochemical models computationally tractable. However, upscaling procedure can produce biases when nonlinear interactions between different processes are not fully captured at coarse resolutions. Here we applied the Proper Orthogonal Decomposition Mapping Method (PODMM) to downscale the field solutions from a coarse (7 km) resolution grid to a fine (220 m) resolution grid. PODMM trains a reduced-order model (ROM) with coarse-resolution and fine-resolution solutions, here obtained using PAWS+CLM, a quasi-3-D watershed processes model that has been validated for many temperate watersheds. Subsequent fine-resolution solutions were approximated based only on coarse-resolution solutions and the ROM. The approximation errors were efficiently quantified using an error estimator. By jointly estimating correlated variables and temporally varying the ROM parameters, we further reduced the approximation errors by up to 20%. We also improved the method's robustness by constructing multiple ROMs using different set of variables, and selecting the best approximation based on the error estimator. The ROMs produced accurate downscaling of soil moisture, latent heat flux, and net primary production with O(1000) reduction in computational cost. The subgrid distributions were also nearly indistinguishable from the ones obtained using the fine-resolution model. Compared to coarse-resolution solutions, biases in upscaled ROM solutions were reduced by up to 80%. This method has the potential to help address the long-standing spatial scaling problem in hydrology and enable long-time integration, parameter estimation, and stochastic uncertainty analysis while accurately representing the heterogeneities.
NASA Astrophysics Data System (ADS)
Wu, Shuchao; Zeng, Xiangcheng; Dai, Xuefeng; Hu, Yongping; Li, Gang; Zheng, Cunjiang
2016-09-01
Impurities, especially ultra-trace europium (Eu), in ultra-pure barium carbonate materials were accurately determined through inductively coupled plasma-tandem mass spectrometry (ICP-MS/MS). Two reaction modes, namely, mass shift (with O2 as reaction gas) and on-mass modes(with NH3/He and He as reaction gases), were extensively investigated using Eu+ as target analyte. The use of Eu+ → EuO2+, instead of Eu+ → EuO+, as ion pairs in mass shift mode eliminated polyatomic interferences based on Ba matrix ions (135Ba16O2+ on 151Eu16O+ and 137Ba16O2+ on 153Eu16O+). This procedure exhibited enhanced sensitivity and selectivity. When the ICP-MS/MS was operated in NH3 on-mass mode, Eu+ can be determined in its original mass in interference-free conditions because NH3 did not react with Eu+ but with BaO+ to form a neutral product (BaO). The two reaction modes, especially NH3 on mass mode, were validated to be accurate because their resultant isotope ratios of 153Eu/151Eu matched well with that of the natural abundance ratio. The proposed ICP-MS/MS method is a sensitive technique with a limit of detection as low as 2.0 ng L- 1 for 153Eu+. Compared with conventional single-quadrupole (SQ) ICP-MS, both NH3 on-mass mode and O2 mass shift mode in ICP-MS/MS can be used to accurately determine Eu+ in ultra-pure BaCO3 materials. The detected concentration of Eu+ was 4.0 ng L- 1 to 15 ng L- 1, with spiked recoveries ranging from 100%-110%. ICP-MS/MS was also used to eliminate polyatomic interferences, particularly Ba-based interferences, prior to measurement of Gd and Sm. Impurities, including Na, Mg, Al, K, Mn, Fe, Cr, Sr, and Cs, in ultra-pure BaCO3 materials were also determined using ICP-MS/MS in conventional SQ mode.
Modeling and Simulation of Nuclear Fuel Materials
Devanathan, Ram; Van Brutzel, Laurent; Tikare, Veena; Bartel, Timothy; Besmann, Theodore M; Stan, Marius; Van Uffelen, Paul
2010-01-01
We review the state of modeling and simulation of nuclear fuels with emphasis on the most widely used nuclear fuel, UO2. The hierarchical scheme presented represents a science-based approach to modeling nuclear fuels by progressively passing information in several stages from ab initio to continuum levels. Such an approach is essential to overcome the challenges posed by radioactive materials handling, experimental limitations in modeling extreme conditions and accident scenarios and small time and distance scales of fundamental defect processes. When used in conjunction with experimental validation, this multiscale modeling scheme can provide valuable guidance to development of fuel for advanced reactors to meet rising global energy demand.
Modeling and Simulation of Nuclear Fuel Materials
Devanathan, Ramaswami; Van Brutzel, Laurent; Chartier, Alan; Gueneau, Christine; Mattsson, Ann E.; Tikare, Veena; Bartel, Timothy; Besmann, T. M.; Stan, Marius; Van Uffelen, Paul
2010-10-01
We review the state of modeling and simulation of nuclear fuels with emphasis on the most widely used nuclear fuel, UO2. The hierarchical scheme presented represents a science-based approach to modeling nuclear fuels by progressively passing information in several stages from ab initio to continuum levels. Such an approach is essential to overcome the challenges posed by radioactive materials handling, experimental limitations in modeling extreme conditions and accident scenarios, and the small time and distance scales of fundamental defect processes. When used in conjunction with experimental validation, this multiscale modeling scheme can provide valuable guidance to development of fuel for advanced reactors to meet rising global energy demand.
Kosakovsky Pond, Sergei L; Posada, David; Stawiski, Eric; Chappey, Colombe; Poon, Art F Y; Hughes, Gareth; Fearnhill, Esther; Gravenor, Mike B; Leigh Brown, Andrew J; Frost, Simon D W
2009-11-01
Genetically diverse pathogens (such as Human Immunodeficiency virus type 1, HIV-1) are frequently stratified into phylogenetically or immunologically defined subtypes for classification purposes. Computational identification of such subtypes is helpful in surveillance, epidemiological analysis and detection of novel variants, e.g., circulating recombinant forms in HIV-1. A number of conceptually and technically different techniques have been proposed for determining the subtype of a query sequence, but there is not a universally optimal approach. We present a model-based phylogenetic method for automatically subtyping an HIV-1 (or other viral or bacterial) sequence, mapping the location of breakpoints and assigning parental sequences in recombinant strains as well as computing confidence levels for the inferred quantities. Our Subtype Classification Using Evolutionary ALgorithms (SCUEAL) procedure is shown to perform very well in a variety of simulation scenarios, runs in parallel when multiple sequences are being screened, and matches or exceeds the performance of existing approaches on typical empirical cases. We applied SCUEAL to all available polymerase (pol) sequences from two large databases, the Stanford Drug Resistance database and the UK HIV Drug Resistance Database. Comparing with subtypes which had previously been assigned revealed that a minor but substantial (approximately 5%) fraction of pure subtype sequences may in fact be within- or inter-subtype recombinants. A free implementation of SCUEAL is provided as a module for the HyPhy package and the Datamonkey web server. Our method is especially useful when an accurate automatic classification of an unknown strain is desired, and is positioned to complement and extend faster but less accurate methods. Given the increasingly frequent use of HIV subtype information in studies focusing on the effect of subtype on treatment, clinical outcome, pathogenicity and vaccine design, the importance of accurate
Accurate Time-Dependent Traveling-Wave Tube Model Developed for Computational Bit-Error-Rate Testing
NASA Technical Reports Server (NTRS)
Kory, Carol L.
2001-01-01
The phenomenal growth of the satellite communications industry has created a large demand for traveling-wave tubes (TWT's) operating with unprecedented specifications requiring the design and production of many novel devices in record time. To achieve this, the TWT industry heavily relies on computational modeling. However, the TWT industry's computational modeling capabilities need to be improved because there are often discrepancies between measured TWT data and that predicted by conventional two-dimensional helical TWT interaction codes. This limits the analysis and design of novel devices or TWT's with parameters differing from what is conventionally manufactured. In addition, the inaccuracy of current computational tools limits achievable TWT performance because optimized designs require highly accurate models. To address these concerns, a fully three-dimensional, time-dependent, helical TWT interaction model was developed using the electromagnetic particle-in-cell code MAFIA (Solution of MAxwell's equations by the Finite-Integration-Algorithm). The model includes a short section of helical slow-wave circuit with excitation fed by radiofrequency input/output couplers, and an electron beam contained by periodic permanent magnet focusing. A cutaway view of several turns of the three-dimensional helical slow-wave circuit with input/output couplers is shown. This has been shown to be more accurate than conventionally used two-dimensional models. The growth of the communications industry has also imposed a demand for increased data rates for the transmission of large volumes of data. To achieve increased data rates, complex modulation and multiple access techniques are employed requiring minimum distortion of the signal as it is passed through the TWT. Thus, intersymbol interference (ISI) becomes a major consideration, as well as suspected causes such as reflections within the TWT. To experimentally investigate effects of the physical TWT on ISI would be
Grassi, Lorenzo; Väänänen, Sami P; Ristinmaa, Matti; Jurvelin, Jukka S; Isaksson, Hanna
2016-03-21
Subject-specific finite element models have been proposed as a tool to improve fracture risk assessment in individuals. A thorough laboratory validation against experimental data is required before introducing such models in clinical practice. Results from digital image correlation can provide full-field strain distribution over the specimen surface during in vitro test, instead of at a few pre-defined locations as with strain gauges. The aim of this study was to validate finite element models of human femora against experimental data from three cadaver femora, both in terms of femoral strength and of the full-field strain distribution collected with digital image correlation. The results showed a high accuracy between predicted and measured principal strains (R(2)=0.93, RMSE=10%, 1600 validated data points per specimen). Femoral strength was predicted using a rate dependent material model with specific strain limit values for yield and failure. This provided an accurate prediction (<2% error) for two out of three specimens. In the third specimen, an accidental change in the boundary conditions occurred during the experiment, which compromised the femoral strength validation. The achieved strain accuracy was comparable to that obtained in state-of-the-art studies which validated their prediction accuracy against 10-16 strain gauge measurements. Fracture force was accurately predicted, with the predicted failure location being very close to the experimental fracture rim. Despite the low sample size and the single loading condition tested, the present combined numerical-experimental method showed that finite element models can predict femoral strength by providing a thorough description of the local bone mechanical response. PMID:26944687
High-Fidelity Micromechanics Model Enhanced for Multiphase Particulate Materials
NASA Technical Reports Server (NTRS)
Pindera, Marek-Jerzy; Arnold, Steven M.
2003-01-01
This 3-year effort involves the development of a comprehensive micromechanics model and a related computer code, capable of accurately estimating both the average response and the local stress and strain fields in the individual phases, assuming both elastic and inelastic behavior. During the first year (fiscal year 2001) of the investigation, a version of the model called the High-Fidelity Generalized Method of Cells (HFGMC) was successfully completed for the thermo-inelastic response of continuously reinforced multiphased materials with arbitrary periodic microstructures (refs. 1 and 2). The model s excellent predictive capability for both the macroscopic response and the microlevel stress and strain fields was demonstrated through comparison with exact analytical and finite element solutions. This year, HFGMC was further extended in two technologically significant ways. The first enhancement entailed the incorporation of fiber/matrix debonding capability into the two-dimensional version of HFGMC for modeling the response of unidirectionally reinforced composites such as titanium matrix composites, which exhibit poor fiber/matrix bond. Comparison with experimental data validated the model s predictive capability. The second enhancement entailed further generalization of HFGMC to three dimensions to enable modeling the response of particulate-reinforced (discontinuous) composites in the elastic material behavior domain. Next year, the three-dimensional version will be generalized to encompass inelastic effects due to plasticity, viscoplasticity, and damage, as well as coupled electromagnetothermomechanical (including piezoelectric) effects.
Modeling Bamboo as a Functionally Graded Material
NASA Astrophysics Data System (ADS)
Silva, Emílio Carlos Nelli; Walters, Matthew C.; Paulino, Glaucio H.
2008-02-01
Natural fibers are promising for engineering applications due to their low cost. They are abundantly available in tropical and subtropical regions of the world, and they can be employed as construction materials. Among natural fibers, bamboo has been widely used for housing construction around the world. Bamboo is an optimized composite material which exploits the concept of Functionally Graded Material (FGM). Biological structures, such as bamboo, are composite materials that have complicated shapes and material distribution inside their domain, and thus the use of numerical methods such as the finite element method and multiscale methods such as homogenization, can help to further understanding of the mechanical behavior of these materials. The objective of this work is to explore techniques such as the finite element method and homogenization to investigate the structural behavior of bamboo. The finite element formulation uses graded finite elements to capture the varying material distribution through the bamboo wall. To observe bamboo behavior under applied loads, simulations are conducted considering a spatially-varying Young's modulus, an averaged Young's modulus, and orthotropic constitutive properties obtained from homogenization theory. The homogenization procedure uses effective, axisymmetric properties estimated from the spatially-varying bamboo composite. Three-dimensional models of bamboo cells were built and simulated under tension, torsion, and bending load cases.
Modeling Bamboo as a Functionally Graded Material
Silva, Emilio Carlos Nelli; Walters, Matthew C.; Paulino, Glaucio H.
2008-02-15
Natural fibers are promising for engineering applications due to their low cost. They are abundantly available in tropical and subtropical regions of the world, and they can be employed as construction materials. Among natural fibers, bamboo has been widely used for housing construction around the world. Bamboo is an optimized composite material which exploits the concept of Functionally Graded Material (FGM). Biological structures, such as bamboo, are composite materials that have complicated shapes and material distribution inside their domain, and thus the use of numerical methods such as the finite element method and multiscale methods such as homogenization, can help to further understanding of the mechanical behavior of these materials. The objective of this work is to explore techniques such as the finite element method and homogenization to investigate the structural behavior of bamboo. The finite element formulation uses graded finite elements to capture the varying material distribution through the bamboo wall. To observe bamboo behavior under applied loads, simulations are conducted considering a spatially-varying Young's modulus, an averaged Young's modulus, and orthotropic constitutive properties obtained from homogenization theory. The homogenization procedure uses effective, axisymmetric properties estimated from the spatially-varying bamboo composite. Three-dimensional models of bamboo cells were built and simulated under tension, torsion, and bending load cases.
Chen, Y; Mo, X; Chen, M; Olivera, G; Parnell, D; Key, S; Lu, W; Reeher, M; Galmarini, D
2014-06-01
Purpose: An accurate leaf fluence model can be used in applications such as patient specific delivery QA and in-vivo dosimetry for TomoTherapy systems. It is known that the total fluence is not a linear combination of individual leaf fluence due to leakage-transmission, tongue-and-groove, and source occlusion effect. Here we propose a method to model the nonlinear effects as linear terms thus making the MLC-detector system a linear system. Methods: A leaf pattern basis (LPB) consisting of no-leaf-open, single-leaf-open, double-leaf-open and triple-leaf-open patterns are chosen to represent linear and major nonlinear effects of leaf fluence as a linear system. An arbitrary leaf pattern can be expressed as (or decomposed to) a linear combination of the LPB either pulse by pulse or weighted by dwelling time. The exit detector responses to the LPB are obtained by processing returned detector signals resulting from the predefined leaf patterns for each jaw setting. Through forward transformation, detector signal can be predicted given a delivery plan. An equivalent leaf open time (LOT) sinogram containing output variation information can also be inversely calculated from the measured detector signals. Twelve patient plans were delivered in air. The equivalent LOT sinograms were compared with their planned sinograms. Results: The whole calibration process was done in 20 minutes. For two randomly generated leaf patterns, 98.5% of the active channels showed differences within 0.5% of the local maximum between the predicted and measured signals. Averaged over the twelve plans, 90% of LOT errors were within +/−10 ms. The LOT systematic error increases and shows an oscillating pattern when LOT is shorter than 50 ms. Conclusion: The LPB method models the MLC-detector response accurately, which improves patient specific delivery QA and in-vivo dosimetry for TomoTherapy systems. It is sensitive enough to detect systematic LOT errors as small as 10 ms.
NASA Astrophysics Data System (ADS)
McCullagh, Nuala; Jeong, Donghui; Szalay, Alexander S.
2016-01-01
Accurate modelling of non-linearities in the galaxy bispectrum, the Fourier transform of the galaxy three-point correlation function, is essential to fully exploit it as a cosmological probe. In this paper, we present numerical and theoretical challenges in modelling the non-linear bispectrum. First, we test the robustness of the matter bispectrum measured from N-body simulations using different initial conditions generators. We run a suite of N-body simulations using the Zel'dovich approximation and second-order Lagrangian perturbation theory (2LPT) at different starting redshifts, and find that transients from initial decaying modes systematically reduce the non-linearities in the matter bispectrum. To achieve 1 per cent accuracy in the matter bispectrum at z ≤ 3 on scales k < 1 h Mpc-1, 2LPT initial conditions generator with initial redshift z ≳ 100 is required. We then compare various analytical formulas and empirical fitting functions for modelling the non-linear matter bispectrum, and discuss the regimes for which each is valid. We find that the next-to-leading order (one-loop) correction from standard perturbation theory matches with N-body results on quasi-linear scales for z ≥ 1. We find that the fitting formula in Gil-Marín et al. accurately predicts the matter bispectrum for z ≤ 1 on a wide range of scales, but at higher redshifts, the fitting formula given in Scoccimarro & Couchman gives the best agreement with measurements from N-body simulations.
NASA Technical Reports Server (NTRS)
Lee, Timothy J.; Martin, Jan M. L.; Kwak, Dochan (Technical Monitor)
2002-01-01
The CCSD(T) method has been used to compute a highly accurate quartic force field and fundamental frequencies for all N-14 and N-15 isotopomers of the high energy density material T(sub d)N(sub 4). The computed fundamental frequencies show beyond doubt that the bands observed in a matrix isolation experiment by Radziszewski and coworkers are not due to different isotopomers of T(sub d)N(sub 4). The most sophisticated thermochemical calculations to date yield a N(sub 4) -> 2N(sub 2) heat of reaction of 182.22 +/- 0.5 kcal/mol at 0 K (180.64 +/- 0.5 at 298 K). It is hoped that the data reported herein will aid in the ultimate detection of T(sub d)N(sub 4).
Bhaskara, Ramachandra M; Padhi, Amrita; Srinivasan, Narayanaswamy
2014-07-01
With the preponderance of multidomain proteins in eukaryotic genomes, it is essential to recognize the constituent domains and their functions. Often function involves communications across the domain interfaces, and the knowledge of the interacting sites is essential to our understanding of the structure-function relationship. Using evolutionary information extracted from homologous domains in at least two diverse domain architectures (single and multidomain), we predict the interface residues corresponding to domains from the two-domain proteins. We also use information from the three-dimensional structures of individual domains of two-domain proteins to train naïve Bayes classifier model to predict the interfacial residues. Our predictions are highly accurate (∼85%) and specific (∼95%) to the domain-domain interfaces. This method is specific to multidomain proteins which contain domains in at least more than one protein architectural context. Using predicted residues to constrain domain-domain interaction, rigid-body docking was able to provide us with accurate full-length protein structures with correct orientation of domains. We believe that these results can be of considerable interest toward rational protein and interaction design, apart from providing us with valuable information on the nature of interactions.
Modeling of dynamic fragmentation in brittle materials
NASA Astrophysics Data System (ADS)
Miller, Olga
Fragmentation of brittle materials under high rates of loading is commonly encountered in materials processing and under impact loading conditions. Theoretical models intended to correlate the features of dynamic fragmentation have been suggested during the past few years with the goal of providing a rational basis for prediction of fragment sizes. In this thesis, a new model based on the dynamics of the process is developed. In this model, the spatial distribution and strength variation representative of flaws in real brittle materials are taken into account. The model captures the competition between rising mean stress in a brittle material due to an imposed high strain rate and falling mean stress due to loss of compliance. The model is studied computationally through an adaptation of a concept introduced by Xu and Needleman (1994). The deformable body is first divided into many small regions. Then, the mechanical behavior of the material is characterized by two constitutive relations, a volumetric constitutive relationship between stress and strain within the small continuous regions and a cohesive surface constitutive relationship between traction and displacement discontinuity across the cohesive surfaces between the small regions. These surfaces provide prospective fracture paths. Numerical experiments were conducted for a system with initial and boundary conditions similar to those invoked in the simple energy balance models, in order to provide a basis for comparison. It is found that, these models lead to estimates of fragment size which are an order of magnitude larger than those obtained by a more detailed calculation. The differences indicate that the simple analytical models, which deal with the onset of fragmentation but not its evolution, are inadequate as a basis for a complete description of a dynamic fragmentation process. The computational model is then adapted to interpret experimental observations on the increasing energy dissipation for
Wang, Guotai; Zhang, Shaoting; Xie, Hongzhi; Metaxas, Dimitris N; Gu, Lixu
2015-01-01
Shape prior plays an important role in accurate and robust liver segmentation. However, liver shapes have complex variations and accurate modeling of liver shapes is challenging. Using large-scale training data can improve the accuracy but it limits the computational efficiency. In order to obtain accurate liver shape priors without sacrificing the efficiency when dealing with large-scale training data, we investigate effective and scalable shape prior modeling method that is more applicable in clinical liver surgical planning system. We employed the Sparse Shape Composition (SSC) to represent liver shapes by an optimized sparse combination of shapes in the repository, without any assumptions on parametric distributions of liver shapes. To leverage large-scale training data and improve the computational efficiency of SSC, we also introduced a homotopy-based method to quickly solve the L1-norm optimization problem in SSC. This method takes advantage of the sparsity of shape modeling, and solves the original optimization problem in SSC by continuously transforming it into a series of simplified problems whose solution is fast to compute. When new training shapes arrive gradually, the homotopy strategy updates the optimal solution on the fly and avoids re-computing it from scratch. Experiments showed that SSC had a high accuracy and efficiency in dealing with complex liver shape variations, excluding gross errors and preserving local details on the input liver shape. The homotopy-based SSC had a high computational efficiency, and its runtime increased very slowly when repository's capacity and vertex number rose to a large degree. When repository's capacity was 10,000, with 2000 vertices on each shape, homotopy method cost merely about 11.29 s to solve the optimization problem in SSC, nearly 2000 times faster than interior point method. The dice similarity coefficient (DSC), average symmetric surface distance (ASD), and maximum symmetric surface distance measurement
NASA Astrophysics Data System (ADS)
Bianchi, Davide; Chiesa, Matteo; Guzzo, Luigi
2016-10-01
As a step towards a more accurate modelling of redshift-space distortions (RSD) in galaxy surveys, we develop a general description of the probability distribution function of galaxy pairwise velocities within the framework of the so-called streaming model. For a given galaxy separation , such function can be described as a superposition of virtually infinite local distributions. We characterize these in terms of their moments and then consider the specific case in which they are Gaussian functions, each with its own mean μ and variance σ2. Based on physical considerations, we make the further crucial assumption that these two parameters are in turn distributed according to a bivariate Gaussian, with its own mean and covariance matrix. Tests using numerical simulations explicitly show that with this compact description one can correctly model redshift-space distorsions on all scales, fully capturing the overall linear and nonlinear dynamics of the galaxy flow at different separations. In particular, we naturally obtain Gaussian/exponential, skewed/unskewed distribution functions, depending on separation as observed in simulations and data. Also, the recently proposed single-Gaussian description of redshift-space distortions is included in this model as a limiting case, when the bivariate Gaussian is collapsed to a two-dimensional Dirac delta function. More work is needed, but these results indicate a very promising path to make definitive progress in our program to improve RSD estimators.
NASA Astrophysics Data System (ADS)
Movassaghi, Babak; Rasche, Volker; Viergever, Max A.; Niessen, Wiro J.
2004-05-01
For the diagnosis of ischemic heart disease, accurate quantitative analysis of the coronary arteries is important. In coronary angiography, a number of projections is acquired from which 3D models of the coronaries can be reconstructed. A signifcant limitation of the current 3D modeling procedures is the required user interaction for defining the centerlines of the vessel structures in the 2D projections. Currently, the 3D centerlines of the coronary tree structure are calculated based on the interactively determined centerlines in two projections. For every interactively selected centerline point in a first projection the corresponding point in a second projection has to be determined interactively by the user. The correspondence is obtained based on the epipolar-geometry. In this paper a method is proposed to retrieve all the information required for the modeling procedure, by the interactive determination of the 2D centerline-points in only one projection. For every determined 2D centerline-point the corresponding 3D centerline-point is calculated by the analysis of the 1D gray value functions of the corresponding epipolarlines in space for all available 2D projections. This information is then used to build a 3D representation of the coronary arteries using coronary modeling techniques. The approach is illustrated on the analysis of calibrated phantom and calibrated coronary projection data.
Computational modeling of composite material fires.
Brown, Alexander L.; Erickson, Kenneth L.; Hubbard, Joshua Allen; Dodd, Amanda B.
2010-10-01
Composite materials behave differently from conventional fuel sources and have the potential to smolder and burn for extended time periods. As the amount of composite materials on modern aircraft continues to increase, understanding the response of composites in fire environments becomes increasingly important. An effort is ongoing to enhance the capability to simulate composite material response in fires including the decomposition of the composite and the interaction with a fire. To adequately model composite material in a fire, two physical model development tasks are necessary; first, the decomposition model for the composite material and second, the interaction with a fire. A porous media approach for the decomposition model including a time dependent formulation with the effects of heat, mass, species, and momentum transfer of the porous solid and gas phase is being implemented in an engineering code, ARIA. ARIA is a Sandia National Laboratories multiphysics code including a range of capabilities such as incompressible Navier-Stokes equations, energy transport equations, species transport equations, non-Newtonian fluid rheology, linear elastic solid mechanics, and electro-statics. To simulate the fire, FUEGO, also a Sandia National Laboratories code, is coupled to ARIA. FUEGO represents the turbulent, buoyantly driven incompressible flow, heat transfer, mass transfer, and combustion. FUEGO and ARIA are uniquely able to solve this problem because they were designed using a common architecture (SIERRA) that enhances multiphysics coupling and both codes are capable of massively parallel calculations, enhancing performance. The decomposition reaction model is developed from small scale experimental data including thermogravimetric analysis (TGA) and Differential Scanning Calorimetry (DSC) in both nitrogen and air for a range of heating rates and from available data in the literature. The response of the composite material subject to a radiant heat flux boundary
Industrial application for the Los Alamos Materials Modeling Platform
Lesar, R.; Charbon, C.; Kothe, D.; Wu, D.; Reddy, A.
1996-09-01
This is the final report of a one-year, Laboratory-Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). Casting and solidification of molten metals and metal alloys is a critical step in the production of high-quality metal stock and in the fabrication of finished parts. Control of the casting process can be the determining factor in both the quality and cost of the final metal product. Major problems with the quality of cast stock or finished parts can arise because of the difficulty of preventing variations in the alloy content, the generation of porosity or poor surface finish, and the loss of microstructure controlled strength and toughness resulting from the poor understanding and design of the mold filling and solidification processes. In this project, we sought to develop a new set of applications focused on adding the ability to accurately model solidification and grain growth to casting simulations. We implemented these applications within the Los Alamos Materials Modeling Platform, LAMMP, a graphical-based materials, and materials modeling environment being created at the Computational Testbed for Industry.
Towards an accurate model of the redshift-space clustering of haloes in the quasi-linear regime
NASA Astrophysics Data System (ADS)
Reid, Beth A.; White, Martin
2011-11-01
Observations of redshift-space distortions in spectroscopic galaxy surveys offer an attractive method for measuring the build-up of cosmological structure, which depends both on the expansion rate of the Universe and on our theory of gravity. The statistical precision with which redshift-space distortions can now be measured demands better control of our theoretical systematic errors. While many recent studies focus on understanding dark matter clustering in redshift space, galaxies occupy special places in the universe: dark matter haloes. In our detailed study of halo clustering and velocity statistics in 67.5 h-3 Gpc3 of N-body simulations, we uncover a complex dependence of redshift-space clustering on halo bias. We identify two distinct corrections which affect the halo redshift-space correlation function on quasi-linear scales (˜30-80 h-1 Mpc): the non-linear mapping between real-space and redshift-space positions, and the non-linear suppression of power in the velocity divergence field. We model the first non-perturbatively using the scale-dependent Gaussian streaming model, which we show is accurate at the <0.5 (2) per cent level in transforming real-space clustering and velocity statistics into redshift space on scales s > 10 (s > 25) h-1 Mpc for the monopole (quadrupole) halo correlation functions. The dominant correction to the Kaiser limit in this model scales like b3. We use standard perturbation theory to predict the real-space pairwise halo velocity statistics. Our fully analytic model is accurate at the 2 per cent level only on scales s > 40 h-1 Mpc for the range of halo masses we studied (with b= 1.4-2.8). We find that recent models of halo redshift-space clustering that neglect the corrections from the bispectrum and higher order terms from the non-linear real-space to redshift-space mapping will not have the accuracy required for current and future observational analyses. Finally, we note that our simulation results confirm the essential but non
NASA Astrophysics Data System (ADS)
Hackel, Stefan; Montenbruck, Oliver; Steigenberger, -Peter; Eineder, Michael; Gisinger, Christoph
Remote sensing satellites support a broad range of scientific and commercial applications. The two radar imaging satellites TerraSAR-X and TanDEM-X provide spaceborne Synthetic Aperture Radar (SAR) and interferometric SAR data with a very high accuracy. The increasing demand for precise radar products relies on sophisticated validation methods, which require precise and accurate orbit products. Basically, the precise reconstruction of the satellite’s trajectory is based on the Global Positioning System (GPS) measurements from a geodetic-grade dual-frequency receiver onboard the spacecraft. The Reduced Dynamic Orbit Determination (RDOD) approach utilizes models for the gravitational and non-gravitational forces. Following a proper analysis of the orbit quality, systematics in the orbit products have been identified, which reflect deficits in the non-gravitational force models. A detailed satellite macro model is introduced to describe the geometry and the optical surface properties of the satellite. Two major non-gravitational forces are the direct and the indirect Solar Radiation Pressure (SRP). Due to the dusk-dawn orbit configuration of TerraSAR-X, the satellite is almost constantly illuminated by the Sun. Therefore, the direct SRP has an effect on the lateral stability of the determined orbit. The indirect effect of the solar radiation principally contributes to the Earth Radiation Pressure (ERP). The resulting force depends on the sunlight, which is reflected by the illuminated Earth surface in the visible, and the emission of the Earth body in the infrared spectra. Both components of ERP require Earth models to describe the optical properties of the Earth surface. Therefore, the influence of different Earth models on the orbit quality is assessed within the presentation. The presentation highlights the influence of non-gravitational force and satellite macro models on the orbit quality of TerraSAR-X.
NASA Astrophysics Data System (ADS)
Huang, Guo-Jiao; Bai, Chao-Ying; Greenhalgh, Stewart
2013-09-01
The traditional grid/cell-based wavefront expansion algorithms, such as the shortest path algorithm, can only find the first arrivals or multiply reflected (or mode converted) waves transmitted from subsurface interfaces, but cannot calculate the other later reflections/conversions having a minimax time path. In order to overcome the above limitations, we introduce the concept of a stationary minimax time path of Fermat's Principle into the multistage irregular shortest path method. Here we extend it from Cartesian coordinates for a flat earth model to global ray tracing of multiple phases in a 3-D complex spherical earth model. The ray tracing results for 49 different kinds of crustal, mantle and core phases show that the maximum absolute traveltime error is less than 0.12 s and the average absolute traveltime error is within 0.09 s when compared with the AK135 theoretical traveltime tables for a 1-D reference model. Numerical tests in terms of computational accuracy and CPU time consumption indicate that the new scheme is an accurate, efficient and a practical way to perform 3-D multiphase arrival tracking in regional or global traveltime tomography.
Cisonni, Julien; Lucey, Anthony D; King, Andrew J C; Islam, Syed Mohammed Shamsul; Lewis, Richard; Goonewardene, Mithran S
2015-11-01
Repetitive brief episodes of soft-tissue collapse within the upper airway during sleep characterize obstructive sleep apnea (OSA), an extremely common and disabling disorder. Failure to maintain the patency of the upper airway is caused by the combination of sleep-related loss of compensatory dilator muscle activity and aerodynamic forces promoting closure. The prediction of soft-tissue movement in patient-specific airway 3D mechanical models is emerging as a useful contribution to clinical understanding and decision making. Such modeling requires reliable estimations of the pharyngeal wall pressure forces. While nasal obstruction has been recognized as a risk factor for OSA, the need to include the nasal cavity in upper-airway models for OSA studies requires consideration, as it is most often omitted because of its complex shape. A quantitative analysis of the flow conditions generated by the nasal cavity and the sinuses during inspiration upstream of the pharynx is presented. Results show that adequate velocity boundary conditions and simple artificial extensions of the flow domain can reproduce the essential effects of the nasal cavity on the pharyngeal flow field. Therefore, the overall complexity and computational cost of accurate flow predictions can be reduced.
Validation studies of a computational model for molten material freezing
Sawada, Tetsuo; Ninokata, Hisashi; Shimizu, Akinao
1996-02-01
Validation studies are described of a computational model for the freezing of molten core materials under core disruptive accident conditions of fast breeder reactors. A series of out-of-pile experiments named SIMBATH, performed at Forschungszentrum Karlsruhe in Germany, has already been analyzed with the SIMMER-II code. In the current study, TRAN simulation tests in the SIMBATH facility are analyzed by SIMMER-II for its modeling validation of molten material freezing. The original TRAN experiments were performed at Sandia National laboratories to examine the freezing behavior of molten UO{sub 2} injected into an annular channels. In the TAN simulation experiments of the SIMBATH series, similar freezing phenomena are investigated for molten thermite, a mixture of Al{sub 2}O{sub 3} and iron, instead of UO{sub 2}. Two typical TRAN simulation tests are analyzed that aim at clarification of the applicability of the code to the freezing process during the experiments. The distribution of molten materials that are deposited in the test section according to the experimental measurements and in calculations by SIMMER-II is compared. These studies confirm that the conduction-limited freezing model combined with the rudimentary bulk freezing (particle-jamming) model of SIMMER-II is compared. These studies confirm that the conduction-limited freezing model combined with the rudimentary bulk freezing (particle-jamming) model of SIMMER-II could be used to reproduce the TRAN simulation experiments satisfactorily. This finding encourages the extrapolation of the results of previous validation research for SIMMER-II based on other SIMBATH tests to reactor case analyses. The calculation by SIMMER-II suggest that further improvements of the model, such as freezing on a convex surface of pin cladding and the scraping of crusts, make possible more accurate simulation of freezing phenomena.
Coarse-Grain Modeling of Energetic Materials
NASA Astrophysics Data System (ADS)
Brennan, John
2015-06-01
Mechanical and thermal loading of energetic materials can incite responses over a wide range of spatial and temporal scales due to inherent nano- and microscale features. Many energy transfer processes within these materials are atomistically governed, yet the material response is manifested at the micro- and mesoscale. The existing state-of-the-art computational methods include continuum level approaches that rely on idealized field-based formulations that are empirically based. Our goal is to bridge the spatial and temporal modeling regimes while ensuring multiscale consistency. However, significant technical challenges exist, including that the multiscale methods linking the atomistic and microscales for molecular crystals are immature or nonexistent. To begin addressing these challenges, we have implemented a bottom-up approach for deriving microscale coarse-grain models directly from quantum mechanics-derived atomistic models. In this talk, a suite of computational tools is described for particle-based microscale simulations of the nonequilibrium response of energetic solids. Our approach builds upon recent advances both in generating coarse-grain models under high strains and in developing a variant of dissipative particle dynamics that includes chemical reactions.
Constitutive modeling for isotropic materials (HOST)
NASA Technical Reports Server (NTRS)
Lindholm, U. S.; Chan, K. S.; Bodner, S. R.; Weber, R. M.; Walker, K. P.; Cassenti, B. N.
1985-01-01
This report presents the results of the second year of work on a problem which is part of the NASA HOST Program. Its goals are: (1) to develop and validate unified constitutive models for isotropic materials, and (2) to demonstrate their usefulness for structural analyses of hot section components of gas turbine engines. The unified models selected for development and evaluation are that of Bodner-Partom and Walker. For model evaluation purposes, a large constitutive data base is generated for a B1900 + Hf alloy by performing uniaxial tensile, creep, cyclic, stress relation, and thermomechanical fatigue (TMF) tests as well as biaxial (tension/torsion) tests under proportional and nonproportional loading over a wide range of strain rates and temperatures. Systematic approaches for evaluating material constants from a small subset of the data base are developed. Correlations of the uniaxial and biaxial tests data with the theories of Bodner-Partom and Walker are performed to establish the accuracy, range of applicability, and integability of the models. Both models are implemented in the MARC finite element computer code and used for TMF analyses. Benchmark notch round experiments are conducted and the results compared with finite-element analyses using the MARC code and the Walker model.
The use of sparse CT datasets for auto-generating accurate FE models of the femur and pelvis.
Shim, Vickie B; Pitto, Rocco P; Streicher, Robert M; Hunter, Peter J; Anderson, Iain A
2007-01-01
The finite element (FE) method when coupled with computed tomography (CT) is a powerful tool in orthopaedic biomechanics. However, substantial data is required for patient-specific modelling. Here we present a new method for generating a FE model with a minimum amount of patient data. Our method uses high order cubic Hermite basis functions for mesh generation and least-square fits the mesh to the dataset. We have tested our method on seven patient data sets obtained from CT assisted osteodensitometry of the proximal femur. Using only 12 CT slices we generated smooth and accurate meshes of the proximal femur with a geometric root mean square (RMS) error of less than 1 mm and peak errors less than 8 mm. To model the complex geometry of the pelvis we developed a hybrid method which supplements sparse patient data with data from the visible human data set. We tested this method on three patient data sets, generating FE meshes of the pelvis using only 10 CT slices with an overall RMS error less than 3 mm. Although we have peak errors about 12 mm in these meshes, they occur relatively far from the region of interest (the acetabulum) and will have minimal effects on the performance of the model. Considering that linear meshes usually require about 70-100 pelvic CT slices (in axial mode) to generate FE models, our method has brought a significant data reduction to the automatic mesh generation step. The method, that is fully automated except for a semi-automatic bone/tissue boundary extraction part, will bring the benefits of FE methods to the clinical environment with much reduced radiation risks and data requirement.
NASA Astrophysics Data System (ADS)
Stukel, Michael R.; Landry, Michael R.; Ohman, Mark D.; Goericke, Ralf; Samo, Ty; Benitez-Nelson, Claudia R.
2012-03-01
Despite the increasing use of linear inverse modeling techniques to elucidate fluxes in undersampled marine ecosystems, the accuracy with which they estimate food web flows has not been resolved. New Markov Chain Monte Carlo (MCMC) solution methods have also called into question the biases of the commonly used L2 minimum norm (L 2MN) solution technique. Here, we test the abilities of MCMC and L 2MN methods to recover field-measured ecosystem rates that are sequentially excluded from the model input. For data, we use experimental measurements from process cruises of the California Current Ecosystem (CCE-LTER) Program that include rate estimates of phytoplankton and bacterial production, micro- and mesozooplankton grazing, and carbon export from eight study sites varying from rich coastal upwelling to offshore oligotrophic conditions. Both the MCMC and L 2MN methods predicted well-constrained rates of protozoan and mesozooplankton grazing with reasonable accuracy, but the MCMC method overestimated primary production. The MCMC method more accurately predicted the poorly constrained rate of vertical carbon export than the L 2MN method, which consistently overestimated export. Results involving DOC and bacterial production were equivocal. Overall, when primary production is provided as model input, the MCMC method gives a robust depiction of ecosystem processes. Uncertainty in inverse ecosystem models is large and arises primarily from solution under-determinacy. We thus suggest that experimental programs focusing on food web fluxes expand the range of experimental measurements to include the nature and fate of detrital pools, which play large roles in the model.
Martin, Katherine J.; Patrick, Denis R.; Bissell, Mina J.; Fournier, Marcia V.
2008-10-20
One of the major tenets in breast cancer research is that early detection is vital for patient survival by increasing treatment options. To that end, we have previously used a novel unsupervised approach to identify a set of genes whose expression predicts prognosis of breast cancer patients. The predictive genes were selected in a well-defined three dimensional (3D) cell culture model of non-malignant human mammary epithelial cell morphogenesis as down-regulated during breast epithelial cell acinar formation and cell cycle arrest. Here we examine the ability of this gene signature (3D-signature) to predict prognosis in three independent breast cancer microarray datasets having 295, 286, and 118 samples, respectively. Our results show that the 3D-signature accurately predicts prognosis in three unrelated patient datasets. At 10 years, the probability of positive outcome was 52, 51, and 47 percent in the group with a poor-prognosis signature and 91, 75, and 71 percent in the group with a good-prognosis signature for the three datasets, respectively (Kaplan-Meier survival analysis, p<0.05). Hazard ratios for poor outcome were 5.5 (95% CI 3.0 to 12.2, p<0.0001), 2.4 (95% CI 1.6 to 3.6, p<0.0001) and 1.9 (95% CI 1.1 to 3.2, p = 0.016) and remained significant for the two larger datasets when corrected for estrogen receptor (ER) status. Hence the 3D-signature accurately predicts breast cancer outcome in both ER-positive and ER-negative tumors, though individual genes differed in their prognostic ability in the two subtypes. Genes that were prognostic in ER+ patients are AURKA, CEP55, RRM2, EPHA2, FGFBP1, and VRK1, while genes prognostic in ER patients include ACTB, FOXM1 and SERPINE2 (Kaplan-Meier p<0.05). Multivariable Cox regression analysis in the largest dataset showed that the 3D-signature was a strong independent factor in predicting breast cancer outcome. The 3D-signature accurately predicts breast cancer outcome across multiple datasets and holds prognostic
Dynamic modelling of packaging material flow systems.
Tsiliyannis, Christos A
2005-04-01
A dynamic model has been developed for reused and recycled packaging material flows. It allows a rigorous description of the flows and stocks during the transition to new targets imposed by legislation, product demand variations or even by variations in consumer discard behaviour. Given the annual reuse and recycle frequency and packaging lifetime, the model determines all packaging flows (e.g., consumption and reuse) and variables through which environmental policy is formulated, such as recycling, waste and reuse rates and it identifies the minimum number of variables to be surveyed for complete packaging flow monitoring. Simulation of the transition to the new flow conditions is given for flows of packaging materials in Greece, based on 1995--1998 field inventory and statistical data. PMID:15864957
NASA Astrophysics Data System (ADS)
Yogurtcu, Osman N.; Johnson, Margaret E.
2015-08-01
The dynamics of association between diffusing and reacting molecular species are routinely quantified using simple rate-equation kinetics that assume both well-mixed concentrations of species and a single rate constant for parameterizing the binding rate. In two-dimensions (2D), however, even when systems are well-mixed, the assumption of a single characteristic rate constant for describing association is not generally accurate, due to the properties of diffusional searching in dimensions d ≤ 2. Establishing rigorous bounds for discriminating between 2D reactive systems that will be accurately described by rate equations with a single rate constant, and those that will not, is critical for both modeling and experimentally parameterizing binding reactions restricted to surfaces such as cellular membranes. We show here that in regimes of intrinsic reaction rate (ka) and diffusion (D) parameters ka/D > 0.05, a single rate constant cannot be fit to the dynamics of concentrations of associating species independently of the initial conditions. Instead, a more sophisticated multi-parametric description than rate-equations is necessary to robustly characterize bimolecular reactions from experiment. Our quantitative bounds derive from our new analysis of 2D rate-behavior predicted from Smoluchowski theory. Using a recently developed single particle reaction-diffusion algorithm we extend here to 2D, we are able to test and validate the predictions of Smoluchowski theory and several other theories of reversible reaction dynamics in 2D for the first time. Finally, our results also mean that simulations of reactive systems in 2D using rate equations must be undertaken with caution when reactions have ka/D > 0.05, regardless of the simulation volume. We introduce here a simple formula for an adaptive concentration dependent rate constant for these chemical kinetics simulations which improves on existing formulas to better capture non-equilibrium reaction dynamics from dilute
2013-01-01
Background Forest residues represent an abundant and sustainable source of biomass which could be used as a biorefinery feedstock. Due to the heterogeneity of forest residues, such as hog fuel and bark, one of the expected challenges is to obtain an accurate material balance of these feedstocks. Current compositional analytical methods have been standardised for more homogenous feedstocks such as white wood and agricultural residues. The described work assessed the accuracy of existing and modified methods on a variety of forest residues both before and after a typical pretreatment process. Results When “traditional” pulp and paper methods were used, the total amount of material that could be quantified in each of the six softwood-derived residues ranged from 88% to 96%. It was apparent that the extractives present in the substrate were most influential in limiting the accuracy of a more representative material balance. This was particularly evident when trying to determine the lignin content, due to the incomplete removal of the extractives, even after a two stage water-ethanol extraction. Residual extractives likely precipitated with the acid insoluble lignin during analysis, contributing to an overestimation of the lignin content. Despite the minor dissolution of hemicellulosic sugars, extraction with mild alkali removed most of the extractives from the bark and improved the raw material mass closure to 95% in comparison to the 88% value obtained after water-ethanol extraction. After pretreatment, the extent of extractive removal and their reaction/precipitation with lignin was heavily dependent on the pretreatment conditions used. The selective removal of extractives and their quantification after a pretreatment proved to be even more challenging. Regardless of the amount of extractives that were originally present, the analytical methods could be refined to provide reproducible quantification of the carbohydrates present in both the starting material and
Thermal Ablation Modeling for Silicate Materials
NASA Technical Reports Server (NTRS)
Chen, Yih-Kanq
2016-01-01
A general thermal ablation model for silicates is proposed. The model includes the mass losses through the balance between evaporation and condensation, and through the moving molten layer driven by surface shear force and pressure gradient. This model can be applied in the ablation simulation of the meteoroid and the glassy ablator for spacecraft Thermal Protection Systems. Time-dependent axisymmetric computations are performed by coupling the fluid dynamics code, Data-Parallel Line Relaxation program, with the material response code, Two-dimensional Implicit Thermal Ablation simulation program, to predict the mass lost rates and shape change. The predicted mass loss rates will be compared with available data for model validation, and parametric studies will also be performed for meteoroid earth entry conditions.
Thermal Ablation Modeling for Silicate Materials
NASA Technical Reports Server (NTRS)
Chen, Yih-Kanq
2016-01-01
A thermal ablation model for silicates is proposed. The model includes the mass losses through the balance between evaporation and condensation, and through the moving molten layer driven by surface shear force and pressure gradient. This model can be applied in ablation simulations of the meteoroid or glassy Thermal Protection Systems for spacecraft. Time-dependent axi-symmetric computations are performed by coupling the fluid dynamics code, Data-Parallel Line Relaxation program, with the material response code, Two-dimensional Implicit Thermal Ablation simulation program, to predict the mass lost rates and shape change. For model validation, the surface recession of fused amorphous quartz rod is computed, and the recession predictions reasonably agree with available data. The present parametric studies for two groups of meteoroid earth entry conditions indicate that the mass loss through moving molten layer is negligibly small for heat-flux conditions at around 1 MW/cm(exp. 2).
Computational Modeling in Structural Materials Processing
NASA Technical Reports Server (NTRS)
Meyyappan, Meyya; Arnold, James O. (Technical Monitor)
1997-01-01
High temperature materials such as silicon carbide, a variety of nitrides, and ceramic matrix composites find use in aerospace, automotive, machine tool industries and in high speed civil transport applications. Chemical vapor deposition (CVD) is widely used in processing such structural materials. Variations of CVD include deposition on substrates, coating of fibers, inside cavities and on complex objects, and infiltration within preforms called chemical vapor infiltration (CVI). Our current knowledge of the process mechanisms, ability to optimize processes, and scale-up for large scale manufacturing is limited. In this regard, computational modeling of the processes is valuable since a validated model can be used as a design tool. The effort is similar to traditional chemically reacting flow modeling with emphasis on multicomponent diffusion, thermal diffusion, large sets of homogeneous reactions, and surface chemistry. In the case of CVI, models for pore infiltration are needed. In the present talk, examples of SiC nitride, and Boron deposition from the author's past work will be used to illustrate the utility of computational process modeling.
Survey of Multi-Material Closure Models in 1D Lagrangian Hydrodynamics
Maeng, Jungyeoul Brad; Hyde, David Andrew Bulloch
2015-07-28
Accurately treating the coupled sub-cell thermodynamics of computational cells containing multiple materials is an inevitable problem in hydrodynamics simulations, whether due to initial configurations or evolutions of the materials and computational mesh. When solving the hydrodynamics equations within a multi-material cell, we make the assumption of a single velocity field for the entire computational domain, which necessitates the addition of a closure model to attempt to resolve the behavior of the multi-material cells’ constituents. In conjunction with a 1D Lagrangian hydrodynamics code, we present a variety of both the popular as well as more recently proposed multi-material closure models and survey their performances across a spectrum of examples. We consider standard verification tests as well as practical examples using combinations of fluid, solid, and composite constituents within multi-material mixtures. Our survey provides insights into the advantages and disadvantages of various multi-material closure models in different problem configurations.
NASA Astrophysics Data System (ADS)
Stecca, Guglielmo; Siviglia, Annunziato; Blom, Astrid
2016-07-01
We present an accurate numerical approximation to the Saint-Venant-Hirano model for mixed-sediment morphodynamics in one space dimension. Our solution procedure originates from the fully-unsteady matrix-vector formulation developed in [54]. The principal part of the problem is solved by an explicit Finite Volume upwind method of the path-conservative type, by which all the variables are updated simultaneously in a coupled fashion. The solution to the principal part is embedded into a splitting procedure for the treatment of frictional source terms. The numerical scheme is extended to second-order accuracy and includes a bookkeeping procedure for handling the evolution of size stratification in the substrate. We develop a concept of balancedness for the vertical mass flux between the substrate and active layer under bed degradation, which prevents the occurrence of non-physical oscillations in the grainsize distribution of the substrate. We suitably modify the numerical scheme to respect this principle. We finally verify the accuracy in our solution to the equations, and its ability to reproduce one-dimensional morphodynamics due to streamwise and vertical sorting, using three test cases. In detail, (i) we empirically assess the balancedness of vertical mass fluxes under degradation; (ii) we study the convergence to the analytical linearised solution for the propagation of infinitesimal-amplitude waves [54], which is here employed for the first time to assess a mixed-sediment model; (iii) we reproduce Ribberink's E8-E9 flume experiment [46].
Gray, Alan; Harlen, Oliver G.; Harris, Sarah A.; Khalid, Syma; Leung, Yuk Ming; Lonsdale, Richard; Mulholland, Adrian J.; Pearson, Arwen R.; Read, Daniel J.; Richardson, Robin A.
2015-01-01
The current computational techniques available for biomolecular simulation are described, and the successes and limitations of each with reference to the experimental biophysical methods that they complement are presented. Despite huge advances in the computational techniques available for simulating biomolecules at the quantum-mechanical, atomistic and coarse-grained levels, there is still a widespread perception amongst the experimental community that these calculations are highly specialist and are not generally applicable by researchers outside the theoretical community. In this article, the successes and limitations of biomolecular simulation and the further developments that are likely in the near future are discussed. A brief overview is also provided of the experimental biophysical methods that are commonly used to probe biomolecular structure and dynamics, and the accuracy of the information that can be obtained from each is compared with that from modelling. It is concluded that progress towards an accurate spatial and temporal model of biomacromolecules requires a combination of all of these biophysical techniques, both experimental and computational.
NASA Astrophysics Data System (ADS)
Skorupski, Krzysztof; Mroczka, Janusz; Wriedt, Thomas; Riefler, Norbert
2014-06-01
In many branches of science experiments are expensive, require specialist equipment or are very time consuming. Studying the light scattering phenomenon by fractal aggregates can serve as an example. Light scattering simulations can overcome these problems and provide us with theoretical, additional data which complete our study. For this reason a fractal-like aggregate model as well as fast aggregation codes are needed. Until now various computer models, that try to mimic the physics behind this phenomenon, have been developed. However, their implementations are mostly based on a trial-and-error procedure. Such approach is very time consuming and the morphological parameters of resulting aggregates are not exact because the postconditions (e.g. the position error) cannot be very strict. In this paper we present a very fast and accurate implementation of a tunable aggregation algorithm based on the work of Filippov et al. (2000). Randomization is reduced to its necessary minimum (our technique can be more than 1000 times faster than standard algorithms) and the position of a new particle, or a cluster, is calculated with algebraic methods. Therefore, the postconditions can be extremely strict and the resulting errors negligible (e.g. the position error can be recognized as non-existent). In our paper two different methods, which are based on the particle-cluster (PC) and the cluster-cluster (CC) aggregation processes, are presented.
NASA Astrophysics Data System (ADS)
Gritsyk, P. A.; Somov, B. V.
2016-08-01
The M7.7 solar flare of July 19, 2012, at 05:58 UT was observed with high spatial, temporal, and spectral resolutions in the hard X-ray and optical ranges. The flare occurred at the solar limb, which allowed us to see the relative positions of the coronal and chromospheric X-ray sources and to determine their spectra. To explain the observations of the coronal source and the chromospheric one unocculted by the solar limb, we apply an accurate analytical model for the kinetic behavior of accelerated electrons in a flare. We interpret the chromospheric hard X-ray source in the thick-target approximation with a reverse current and the coronal one in the thin-target approximation. Our estimates of the slopes of the hard X-ray spectra for both sources are consistent with the observations. However, the calculated intensity of the coronal source is lower than the observed one by several times. Allowance for the acceleration of fast electrons in a collapsing magnetic trap has enabled us to remove this contradiction. As a result of our modeling, we have estimated the flux density of the energy transferred by electrons with energies above 15 keV to be ˜5 × 1010 erg cm-2 s-1, which exceeds the values typical of the thick-target model without a reverse current by a factor of ˜5. To independently test the model, we have calculated the microwave spectrum in the range 1-50 GHz that corresponds to the available radio observations.
High-Fidelity Micromechanics Model Developed for the Response of Multiphase Materials
NASA Technical Reports Server (NTRS)
Aboudi, Jacob; Pindera, Marek-Jerzy; Arnold, Steven M.
2002-01-01
A new high-fidelity micromechanics model has been developed under funding from the NASA Glenn Research Center for predicting the response of multiphase materials with arbitrary periodic microstructures. The model's analytical framework is based on the homogenization technique, but the method of solution for the local displacement and stress fields borrows concepts previously employed in constructing the higher order theory for functionally graded materials. The resulting closed-form macroscopic and microscopic constitutive equations, valid for both uniaxial and multiaxial loading of periodic materials with elastic and inelastic constitutive phases, can be incorporated into a structural analysis computer code. Consequently, this model now provides an alternative, accurate method.
Bengtström, Linda; Rosenmai, Anna Kjerstine; Trier, Xenia; Jensen, Lisbeth Krüger; Granby, Kit; Vinggaard, Anne Marie; Driffield, Malcolm; Højslev Petersen, Jens
2016-06-01
Due to large knowledge gaps in chemical composition and toxicological data for substances involved, paper and board food-contact materials (P&B FCM) have been emerging as a FCM type of particular concern for consumer safety. This study describes the development of a step-by-step strategy, including extraction, high-performance liquid chromatography (HPLC) fractionation, tentative identification of relevant substances and in vitro testing of selected tentatively identified substances. As a case study, we used two fractions from a recycled pizza box sample which exhibited aryl hydrocarbon receptor (AhR) activity. These fractions were analysed by gas chromatography (GC) and ultra-HPLC (UHPLC) coupled to quadrupole time-of-flight mass spectrometers (QTOF MS) in order tentatively to identify substances. The elemental composition was determined for peaks above a threshold, and compared with entries in a commercial mass spectral library for GC-MS (GC-EI-QTOF MS) analysis and an in-house built library of accurate masses for substances known to be used in P&B packaging for UHPLC-QTOF analysis. Of 75 tentatively identified substances, 15 were initially selected for further testing in vitro; however, only seven were commercially available and subsequently tested in vitro and quantified. Of these seven, the identities of three pigments found in printing inks were confirmed by UHPLC tandem mass spectrometry (QqQ MS/MS). Two pigments had entries in the database, meaning that a material relevant accurate mass database can provide a fast tentative identification. Pure standards of the seven tentatively identified substances were tested in vitro but could not explain a significant proportion of the AhR-response in the extract. Targeted analyses of dioxins and PCBs, both well-known AhR agonists, was performed. However, the dioxins could explain approximately 3% of the activity observed in the pizza box extract indicating that some very AhR active substance(s) still remain to be
Bengtström, Linda; Rosenmai, Anna Kjerstine; Trier, Xenia; Jensen, Lisbeth Krüger; Granby, Kit; Vinggaard, Anne Marie; Driffield, Malcolm; Højslev Petersen, Jens
2016-06-01
Due to large knowledge gaps in chemical composition and toxicological data for substances involved, paper and board food-contact materials (P&B FCM) have been emerging as a FCM type of particular concern for consumer safety. This study describes the development of a step-by-step strategy, including extraction, high-performance liquid chromatography (HPLC) fractionation, tentative identification of relevant substances and in vitro testing of selected tentatively identified substances. As a case study, we used two fractions from a recycled pizza box sample which exhibited aryl hydrocarbon receptor (AhR) activity. These fractions were analysed by gas chromatography (GC) and ultra-HPLC (UHPLC) coupled to quadrupole time-of-flight mass spectrometers (QTOF MS) in order tentatively to identify substances. The elemental composition was determined for peaks above a threshold, and compared with entries in a commercial mass spectral library for GC-MS (GC-EI-QTOF MS) analysis and an in-house built library of accurate masses for substances known to be used in P&B packaging for UHPLC-QTOF analysis. Of 75 tentatively identified substances, 15 were initially selected for further testing in vitro; however, only seven were commercially available and subsequently tested in vitro and quantified. Of these seven, the identities of three pigments found in printing inks were confirmed by UHPLC tandem mass spectrometry (QqQ MS/MS). Two pigments had entries in the database, meaning that a material relevant accurate mass database can provide a fast tentative identification. Pure standards of the seven tentatively identified substances were tested in vitro but could not explain a significant proportion of the AhR-response in the extract. Targeted analyses of dioxins and PCBs, both well-known AhR agonists, was performed. However, the dioxins could explain approximately 3% of the activity observed in the pizza box extract indicating that some very AhR active substance(s) still remain to be
NASA Astrophysics Data System (ADS)
Montes-Hugo, M.; Bouakba, H.; Arnone, R.
2014-06-01
The understanding of phytoplankton dynamics in the Gulf of the Saint Lawrence (GSL) is critical for managing major fisheries off the Canadian East coast. In this study, the accuracy of two atmospheric correction techniques (NASA standard algorithm, SA, and Kuchinke's spectral optimization, KU) and three ocean color inversion models (Carder's empirical for SeaWiFS (Sea-viewing Wide Field-of-View Sensor), EC, Lee's quasi-analytical, QAA, and Garver- Siegel-Maritorena semi-empirical, GSM) for estimating the phytoplankton absorption coefficient at 443 nm (aph(443)) and the chlorophyll concentration (chl) in the GSL is examined. Each model was validated based on SeaWiFS images and shipboard measurements obtained during May of 2000 and April 2001. In general, aph(443) estimates derived from coupling KU and QAA models presented the smallest differences with respect to in situ determinations as measured by High Pressure liquid Chromatography measurements (median absolute bias per cruise up to 0.005, RMSE up to 0.013). A change on the inversion approach used for estimating aph(443) values produced up to 43.4% increase on prediction error as inferred from the median relative bias per cruise. Likewise, the impact of applying different atmospheric correction schemes was secondary and represented an additive error of up to 24.3%. By using SeaDAS (SeaWiFS Data Analysis System) default values for the optical cross section of phytoplankton (i.e., aph(443) = aph(443)/chl = 0.056 m2mg-1), the median relative bias of our chl estimates as derived from the most accurate spaceborne aph(443) retrievals and with respect to in situ determinations increased up to 29%.
Sundaramurthy, Aravind; Alai, Aaron; Ganpule, Shailesh; Holmberg, Aaron; Plougonven, Erwan; Chandra, Namas
2012-09-01
Blast waves generated by improvised explosive devices (IEDs) cause traumatic brain injury (TBI) in soldiers and civilians. In vivo animal models that use shock tubes are extensively used in laboratories to simulate field conditions, to identify mechanisms of injury, and to develop injury thresholds. In this article, we place rats in different locations along the length of the shock tube (i.e., inside, outside, and near the exit), to examine the role of animal placement location (APL) in the biomechanical load experienced by the animal. We found that the biomechanical load on the brain and internal organs in the thoracic cavity (lungs and heart) varied significantly depending on the APL. When the specimen is positioned outside, organs in the thoracic cavity experience a higher pressure for a longer duration, in contrast to APL inside the shock tube. This in turn will possibly alter the injury type, severity, and lethality. We found that the optimal APL is where the Friedlander waveform is first formed inside the shock tube. Once the optimal APL was determined, the effect of the incident blast intensity on the surface and intracranial pressure was measured and analyzed. Noticeably, surface and intracranial pressure increases linearly with the incident peak overpressures, though surface pressures are significantly higher than the other two. Further, we developed and validated an anatomically accurate finite element model of the rat head. With this model, we determined that the main pathway of pressure transmission to the brain was through the skull and not through the snout; however, the snout plays a secondary role in diffracting the incoming blast wave towards the skull.
Sundaramurthy, Aravind; Alai, Aaron; Ganpule, Shailesh; Holmberg, Aaron; Plougonven, Erwan; Chandra, Namas
2012-09-01
Blast waves generated by improvised explosive devices (IEDs) cause traumatic brain injury (TBI) in soldiers and civilians. In vivo animal models that use shock tubes are extensively used in laboratories to simulate field conditions, to identify mechanisms of injury, and to develop injury thresholds. In this article, we place rats in different locations along the length of the shock tube (i.e., inside, outside, and near the exit), to examine the role of animal placement location (APL) in the biomechanical load experienced by the animal. We found that the biomechanical load on the brain and internal organs in the thoracic cavity (lungs and heart) varied significantly depending on the APL. When the specimen is positioned outside, organs in the thoracic cavity experience a higher pressure for a longer duration, in contrast to APL inside the shock tube. This in turn will possibly alter the injury type, severity, and lethality. We found that the optimal APL is where the Friedlander waveform is first formed inside the shock tube. Once the optimal APL was determined, the effect of the incident blast intensity on the surface and intracranial pressure was measured and analyzed. Noticeably, surface and intracranial pressure increases linearly with the incident peak overpressures, though surface pressures are significantly higher than the other two. Further, we developed and validated an anatomically accurate finite element model of the rat head. With this model, we determined that the main pathway of pressure transmission to the brain was through the skull and not through the snout; however, the snout plays a secondary role in diffracting the incoming blast wave towards the skull. PMID:22620716
Anisotropic Cloth Modeling for Material Fabric
NASA Astrophysics Data System (ADS)
Zhang, Mingmin; Pan, Zhigengx; Mi, Qingfeng
Physically based cloth simulation has been challenging the graphics community for more than three decades. With the developing of virtual reality and clothing CAD, it has become the key technique of virtual garment and try-on system. Although it has received considerable attention in computer graphics, due to its flexible property and realistic feeling that the textile engineers pay much attention to, there is not a successful methodology to simulate cloth both in visual realism and physical accuracy. We present a new anisotropic textile modeling method based on physical mass-spring system, which models the warps and wefts separately according to the different material fabrics. The simulation process includes two main steps: firstly the rigid object simulation and secondly the flexible mass simulation near to be equilibrium. A multiresolution modeling is applied to enhance the tradeoff fruit of the realistic presentation and computation cost. Finally, some examples and the analysis results show the efficiency of the proposed method.
Fire and materials modeling for transportation systems
Skocypec, R.D.; Gritzo, L.A.; Moya, J.L.; Nicolette, V.F.; Tieszen, S.R.; Thomas, R.
1994-10-01
Fire is an important threat to the safety of transportation systems. Therefore, understanding the effects of fire (and its interaction with materials) on transportation systems is crucial to quantifying and mitigating the impact of fire on the safety of those systems. Research and development directed toward improving the fire safety of transportation systems must address a broad range of phenomena and technologies, including: crash dynamics, fuel dispersion, fire environment characterization, material characterization, and system/cargo thermal response modeling. In addition, if the goal of the work is an assessment and/or reduction of risk due to fires, probabilistic risk assessment technology is also required. The research currently underway at Sandia National Laboratories in each of these areas is summarized in this paper.
Guan, Tao; Zhou, Dongxiang; Liu, Yunhui
2015-07-01
Overlapping cells segmentation is one of the challenging topics in medical image processing. In this paper, we propose to approximately represent the cell contour as a set of sparse contour points, which can be further partitioned into two parts: the strong contour points and the weak contour points. We consider the cell contour extraction as a contour points locating problem and propose an effective and robust framework for segmentation of partially overlapping cells in cervical smear images. First, the cell nucleus and the background are extracted by a morphological filtering-based K-means clustering algorithm. Second, a gradient decomposition-based edge enhancement method is developed for enhancing the true edges belonging to the center cell. Then, a dynamic sparse contour searching algorithm is proposed to gradually locate the weak contour points in the cell overlapping regions based on the strong contour points. This algorithm involves the least squares estimation and a dynamic searching principle, and is thus effective to cope with the cell overlapping problem. Using the located contour points, the Gradient Vector Flow Snake model is finally employed to extract the accurate cell contour. Experiments have been performed on two cervical smear image datasets containing both single cells and partially overlapping cells. The high accuracy of the cell contour extraction result validates the effectiveness of the proposed method.
NASA Astrophysics Data System (ADS)
Jolivet, L.; Cohen, M.; Ruas, A.
2015-08-01
Landscape influences fauna movement at different levels, from habitat selection to choices of movements' direction. Our goal is to provide a development frame in order to test simulation functions for animal's movement. We describe our approach for such simulations and we compare two types of functions to calculate trajectories. To do so, we first modelled the role of landscape elements to differentiate between elements that facilitate movements and the ones being hindrances. Different influences are identified depending on landscape elements and on animal species. Knowledge were gathered from ecologists, literature and observation datasets. Second, we analysed the description of animal movement recorded with GPS at fine scale, corresponding to high temporal frequency and good location accuracy. Analysing this type of data provides information on the relation between landscape features and movements. We implemented an agent-based simulation approach to calculate potential trajectories constrained by the spatial environment and individual's behaviour. We tested two functions that consider space differently: one function takes into account the geometry and the types of landscape elements and one cost function sums up the spatial surroundings of an individual. Results highlight the fact that the cost function exaggerates the distances travelled by an individual and simplifies movement patterns. The geometry accurate function represents a good bottom-up approach for discovering interesting areas or obstacles for movements.
Webb-Robertson, Bobbie-Jo M.; Cannon, William R.; Oehmen, Christopher S.; Shah, Anuj R.; Gurumoorthi, Vidhya; Lipton, Mary S.; Waters, Katrina M.
2008-07-01
Motivation: The standard approach to identifying peptides based on accurate mass and elution time (AMT) compares these profiles obtained from a high resolution mass spectrometer to a database of peptides previously identified from tandem mass spectrometry (MS/MS) studies. It would be advantageous, with respect to both accuracy and cost, to only search for those peptides that are detectable by MS (proteotypic). Results: We present a Support Vector Machine (SVM) model that uses a simple descriptor space based on 35 properties of amino acid content, charge, hydrophilicity, and polarity for the quantitative prediction of proteotypic peptides. Using three independently derived AMT databases (Shewanella oneidensis, Salmonella typhimurium, Yersinia pestis) for training and validation within and across species, the SVM resulted in an average accuracy measure of ~0.8 with a standard deviation of less than 0.025. Furthermore, we demonstrate that these results are achievable with a small set of 12 variables and can achieve high proteome coverage. Availability: http://omics.pnl.gov/software/STEPP.php
Augustin, Christoph M.; Neic, Aurel; Liebmann, Manfred; Prassl, Anton J.; Niederer, Steven A.; Haase, Gundolf; Plank, Gernot
2016-01-01
Electromechanical (EM) models of the heart have been used successfully to study fundamental mechanisms underlying a heart beat in health and disease. However, in all modeling studies reported so far numerous simplifications were made in terms of representing biophysical details of cellular function and its heterogeneity, gross anatomy and tissue microstructure, as well as the bidirectional coupling between electrophysiology (EP) and tissue distension. One limiting factor is the employed spatial discretization methods which are not sufficiently flexible to accommodate complex geometries or resolve heterogeneities, but, even more importantly, the limited efficiency of the prevailing solver techniques which are not sufficiently scalable to deal with the incurring increase in degrees of freedom (DOF) when modeling cardiac electromechanics at high spatio-temporal resolution. This study reports on the development of a novel methodology for solving the nonlinear equation of finite elasticity using human whole organ models of cardiac electromechanics, discretized at a high para-cellular resolution. Three patient-specific, anatomically accurate, whole heart EM models were reconstructed from magnetic resonance (MR) scans at resolutions of 220 μm, 440 μm and 880 μm, yielding meshes of approximately 184.6, 24.4 and 3.7 million tetrahedral elements and 95.9, 13.2 and 2.1 million displacement DOF, respectively. The same mesh was used for discretizing the governing equations of both electrophysiology (EP) and nonlinear elasticity. A novel algebraic multigrid (AMG) preconditioner for an iterative Krylov solver was developed to deal with the resulting computational load. The AMG preconditioner was designed under the primary objective of achieving favorable strong scaling characteristics for both setup and solution runtimes, as this is key for exploiting current high performance computing hardware. Benchmark results using the 220 μm, 440 μm and 880 μm meshes demonstrate
NASA Astrophysics Data System (ADS)
Augustin, Christoph M.; Neic, Aurel; Liebmann, Manfred; Prassl, Anton J.; Niederer, Steven A.; Haase, Gundolf; Plank, Gernot
2016-01-01
Electromechanical (EM) models of the heart have been used successfully to study fundamental mechanisms underlying a heart beat in health and disease. However, in all modeling studies reported so far numerous simplifications were made in terms of representing biophysical details of cellular function and its heterogeneity, gross anatomy and tissue microstructure, as well as the bidirectional coupling between electrophysiology (EP) and tissue distension. One limiting factor is the employed spatial discretization methods which are not sufficiently flexible to accommodate complex geometries or resolve heterogeneities, but, even more importantly, the limited efficiency of the prevailing solver techniques which is not sufficiently scalable to deal with the incurring increase in degrees of freedom (DOF) when modeling cardiac electromechanics at high spatio-temporal resolution. This study reports on the development of a novel methodology for solving the nonlinear equation of finite elasticity using human whole organ models of cardiac electromechanics, discretized at a high para-cellular resolution. Three patient-specific, anatomically accurate, whole heart EM models were reconstructed from magnetic resonance (MR) scans at resolutions of 220 μm, 440 μm and 880 μm, yielding meshes of approximately 184.6, 24.4 and 3.7 million tetrahedral elements and 95.9, 13.2 and 2.1 million displacement DOF, respectively. The same mesh was used for discretizing the governing equations of both electrophysiology (EP) and nonlinear elasticity. A novel algebraic multigrid (AMG) preconditioner for an iterative Krylov solver was developed to deal with the resulting computational load. The AMG preconditioner was designed under the primary objective of achieving favorable strong scaling characteristics for both setup and solution runtimes, as this is key for exploiting current high performance computing hardware. Benchmark results using the 220 μm, 440 μm and 880 μm meshes demonstrate
Material Models Used to Predict Spring-in of Composite Elements: a Comparative Study
NASA Astrophysics Data System (ADS)
Galińska, Anna
2016-08-01
There have been several approaches used in the modelling of the process-induced deformations of composite parts developed so far. The most universal and most frequently used approach is the FEM modelling. In the scope of the FEM modelling several material models have been used to model the composite behaviour. In the present work two of the most popular material models: elastic and CHILE (cure hardening instantaneous linear elastic) are used to model the spring-in deformations of composite specimens and a structure fragment. The elastic model is more effective, whereas the CHILE model is considered more accurate. The results of the models are compared with each other and with the measured deformations of the real composite parts. Such a comparison shows that both models allow to predict the deformations reasonably well and that there is little difference between their results. This leads to a conclusion that the use of the simpler elastic model is a valid engineering practice.
Concurrent multiscale modeling of amorphous materials
NASA Astrophysics Data System (ADS)
Tan, Vincent
2013-03-01
An approach to multiscale modeling of amorphous materials is presented whereby atomistic scale domains coexist with continuum-like domains. The atomistic domains faithfully predict severe deformation while the continuum domains allow the computation to scale up the size of the model without incurring excessive computational costs associated with fully atomistic models and without the introduction of spurious forces across the boundary of atomistic and continuum-like domains. The material domain is firstly constructed as a tessellation of Amorphous Cells (AC). For regions of small deformation, the number of degrees of freedom is then reduced by computing the displacements of only the vertices of the ACs instead of the atoms within. This is achieved by determining, a priori, the atomistic displacements within such Pseudo Amorphous Cells associated with orthogonal deformation modes of the cell. Simulations of nanoscale polymer tribology using full molecular mechanics computation and our multiscale approach give almost identical prediction of indentation force and the strain contours of the polymer. We further demonstrate the capability of performing adaptive simulations during which domains that were discretized into cells revert to full atomistic domains when their strain attain a predetermined threshold. The authors would like to acknowledge the financial support given to this study by the Agency of Science, Technology and Research (ASTAR), Singapore (SERC Grant No. 092 137 0013).
A pilot study on the use of geometrically accurate face models to replicate ex vivo N95 mask fit.
Golshahi, Laleh; Telidetzki, Karla; King, Ben; Shaw, Diana; Finlay, Warren H
2013-01-01
To test the feasibility of replicating a face mask seal in vitro, we created 5 geometrically accurate reconstructions of the head and neck of an adult human subject using different materials. Three breathing patterns were simulated with each replica and an attached N95 mask. Quantitative fit testing on the subject and the replicas showed that none of the 5 isotropic materials used allowed duplication of the ex vivo mask seal for the specific mask-face combination studied.
Multiscale modeling for materials design: Molecular square catalysts
NASA Astrophysics Data System (ADS)
Majumder, Debarshi
In a wide variety of materials, including a number of heterogeneous catalysts, the properties manifested at the process scale are a consequence of phenomena that occur at different time and length scales. Recent experimental developments allow materials to be designed precisely at the nanometer scale. However, the optimum design of such materials requires capabilities to predict the properties at the process scale based on the phenomena occurring at the relevant scales. The thesis research reported here addresses this need to develop multiscale modeling strategies for the design of new materials. As a model system, a new system of materials called molecular squares was studied in this research. Both serial and parallel multiscale strategies and their components were developed as parts of this work. As a serial component, a parameter estimation tool was developed that uses a hierarchical protocol and consists of two different search elements: a global search method implemented using a genetic algorithm that is capable of exploring large parametric space, and a local search method using gradient search techniques that accurately finds the optimum in a localized space. As an essential component of parallel multiscale modeling, different standard as well as specialized computational fluid dynamics (CFD) techniques were explored and developed in order to identify a technique that is best suited to solve a membrane reactor model employing layered films of molecular squares as the heterogeneous catalyst. The coupled set of non-linear partial differential equations (PDEs) representing the continuum model was solved numerically using three different classes of methods: a split-step method using finite difference (FD); domain decomposition in two different forms, one involving three overlapping subdomains and the other involving a gap-tooth scheme; and the multiple-timestep method that was developed in this research. The parallel multiscale approach coupled continuum
Dielectric breakdown model for composite materials.
Peruani, F; Solovey, G; Irurzun, I M; Mola, E E; Marzocca, A; Vicente, J L
2003-06-01
This paper addresses the problem of dielectric breakdown in composite materials. The dielectric breakdown model was generalized to describe dielectric breakdown patterns in conductor-loaded composites. Conducting particles are distributed at random in the insulating matrix, and the dielectric breakdown propagates according to new rules to take into account electrical properties and particle size. Dielectric breakdown patterns are characterized by their fractal dimension D and the parameters of the Weibull distribution. Studies are carried out as a function of the fraction of conducting inhomogeneities, p. The fractal dimension D of electrical trees approaches the fractal dimension of a percolation cluster when the fraction of conducting particles approximates the percolation limit. PMID:16241318
Material modeling for multistage tube hydroforming process simulation
NASA Astrophysics Data System (ADS)
Saboori, Mehdi
The Aerospace industries of the 21st century demand the use of cutting edge materials and manufacturing technology. New manufacturing methods such as hydroforming are relatively new and are being used to produce commercial vehicles. This process allows for part consolidation and reducing the number of parts in an assembly compared to conventional methods such as stamping, press forming and welding of multiple components. Hydroforming in particular, provides an endless opportunity to achieve multiple crosssectional shapes in a single tube. A single tube can be pre-bent and subsequently hydroformed to create an entire component assembly instead of welding many smaller sheet metal sections together. The knowledge of tube hydroforming for aerospace materials is not well developed yet, thus new methods are required to predict and study the formability, and the critical forming limits for aerospace materials. In order to have a better understanding of the formability and the mechanical properties of aerospace materials, a novel online measurement approach based on free expansion test is developed using a 3D automated deformation measurement system (AramisRTM) to extract the coordinates of the bulge profile during the test. These coordinates are used to calculate the circumferential and longitudinal curvatures, which are utilized to determine the effective stresses and effective strains at different stages of the tube hydroforming process. In the second step, two different methods, a weighted average method and a new hardening function are utilized to define accurately the true stress-strain curve for post-necking regime of different aerospace alloys, such as inconel 718 (IN 718), stainless steel 321 (SS 321) and titanium (Ti6Al4V). The flow curves are employed in the simulation of the dome height test, which is utilized for generating the forming limit diagrams (FLDs). Then, the effect of stress triaxiality, the stress concentration factor and the effective plastic
NASA Astrophysics Data System (ADS)
Peng, Xiongqi; Shi, Shaoqing; Hu, Kangkang
2013-10-01
Springback is a crucial factor in sheet metal forming process. An accurate prediction of springback is the premise for its control. An elasto-plastic constitutive model that can fully reflect anisotropic character of sheet metal has a crucial influence in the forming simulation. The forming process simulation and springback prediction of an automobile body panel is implemented by using JSTAMP/LS-DYNA with the Yoshida-Uemori, the 3-parameter Barlat and transversely anisotropic elasto-plastic model, respectively. Simulation predictions on spingback from the three constitutive models are compared with experiment measurements to demonstrate the effectiveness and accuracy of the Yoshida-Uemori model in characterizing the anisotropic material behavior of sheet metal during forming. With an accurate prediction of springback, it can provide design guideline for the practical application in mold design with springback compensation and to achieve an accurate forming.
Verification and Validation of a Three-Dimensional Generalized Composite Material Model
NASA Technical Reports Server (NTRS)
Hoffarth, Canio; Harrington, Joseph; Subramaniam, D. Rajan; Goldberg, Robert K.; Carney, Kelly S.; DuBois, Paul; Blankenhorn, Gunther
2014-01-01
A general purpose orthotropic elasto-plastic computational constitutive material model has been developed to improve predictions of the response of composites subjected to high velocity impact. The three-dimensional orthotropic elasto-plastic composite material model is being implemented initially for solid elements in LS-DYNA as MAT213. In order to accurately represent the response of a composite, experimental stress-strain curves are utilized as input, allowing for a more general material model that can be used on a variety of composite applications. The theoretical details are discussed in a companion paper. This paper documents the implementation, verification and qualitative validation of the material model using the T800- F3900 fiber/resin composite material.
Verification and Validation of a Three-Dimensional Generalized Composite Material Model
NASA Technical Reports Server (NTRS)
Hoffarth, Canio; Harrington, Joseph; Rajan, Subramaniam D.; Goldberg, Robert K.; Carney, Kelly S.; DuBois, Paul; Blankenhorn, Gunther
2015-01-01
A general purpose orthotropic elasto-plastic computational constitutive material model has been developed to improve predictions of the response of composites subjected to high velocity impact. The three-dimensional orthotropic elasto-plastic composite material model is being implemented initially for solid elements in LS-DYNA as MAT213. In order to accurately represent the response of a composite, experimental stress-strain curves are utilized as input, allowing for a more general material model that can be used on a variety of composite applications. The theoretical details are discussed in a companion paper. This paper documents the implementation, verification and qualitative validation of the material model using the T800-F3900 fiber/resin composite material
Modeling charge transport in organic photovoltaic materials.
Nelson, Jenny; Kwiatkowski, Joe J; Kirkpatrick, James; Frost, Jarvist M
2009-11-17
The performance of an organic photovoltaic cell depends critically on the mobility of charge carriers within the constituent molecular semiconductor materials. However, a complex combination of phenomena that span a range of length and time scales control charge transport in disordered organic semiconductors. As a result, it is difficult to rationalize charge transport properties in terms of material parameters. Until now, efforts to improve charge mobilities in molecular semiconductors have proceeded largely by trial and error rather than through systematic design. However, recent developments have enabled the first predictive simulation studies of charge transport in disordered organic semiconductors. This Account describes a set of computational methods, specifically molecular modeling methods, to simulate molecular packing, quantum chemical calculations of charge transfer rates, and Monte Carlo simulations of charge transport. Using case studies, we show how this combination of methods can reproduce experimental mobilities with few or no fitting parameters. Although currently applied to material systems of high symmetry or well-defined structure, further developments of this approach could address more complex systems such anisotropic or multicomponent solids and conjugated polymers. Even with an approximate treatment of packing disorder, these computational methods simulate experimental mobilities within an order of magnitude at high electric fields. We can both reproduce the relative values of electron and hole mobility in a conjugated small molecule and rationalize those values based on the symmetry of frontier orbitals. Using fully atomistic molecular dynamics simulations of molecular packing, we can quantitatively replicate vertical charge transport along stacks of discotic liquid crystals which vary only in the structure of their side chains. We can reproduce the trends in mobility with molecular weight for self-organizing polymers using a cheap, coarse
NASA Astrophysics Data System (ADS)
Valentine, A. P.; Kaeufl, P.; De Wit, R. W. L.; Trampert, J.
2014-12-01
Obtaining knowledge about source parameters in (near) real-time during or shortly after an earthquake is essential for mitigating damage and directing resources in the aftermath of the event. Therefore, a variety of real-time source-inversion algorithms have been developed over recent decades. This has been driven by the ever-growing availability of dense seismograph networks in many seismogenic areas of the world and the significant advances in real-time telemetry. By definition, these algorithms rely on short time-windows of sparse, local and regional observations, resulting in source estimates that are highly sensitive to observational errors, noise and missing data. In order to obtain estimates more rapidly, many algorithms are either entirely based on empirical scaling relations or make simplifying assumptions about the Earth's structure, which can in turn lead to biased results. It is therefore essential that realistic uncertainty bounds are estimated along with the parameters. A natural means of propagating probabilistic information on source parameters through the entire processing chain from first observations to potential end users and decision makers is provided by the Bayesian formalism.We present a novel method based on pattern recognition allowing us to incorporate highly accurate physical modelling into an uncertainty-aware real-time inversion algorithm. The algorithm is based on a pre-computed Green's functions database, containing a large set of source-receiver paths in a highly heterogeneous crustal model. Unlike similar methods, which often employ a grid search, we use a supervised learning algorithm to relate synthetic waveforms to point source parameters. This training procedure has to be performed only once and leads to a representation of the posterior probability density function p(m|d) --- the distribution of source parameters m given observations d --- which can be evaluated quickly for new data.Owing to the flexibility of the pattern
Theoretical Development of an Orthotropic Elasto-Plastic Generalized Composite Material Model
NASA Technical Reports Server (NTRS)
Goldberg, Robert K.; Carney, Kelly S.; DuBois, Paul; Hoffarth, Canio; Harrington, Joseph; Subramanian, Rajan; Blankenhorn, Gunther
2014-01-01
The need for accurate material models to simulate the deformation, damage and failure of polymer matrix composites is becoming critical as these materials are gaining increased usage in the aerospace and automotive industries. While there are several composite material models currently available within LS-DYNA (Registered), there are several features that have been identified that could improve the predictive capability of a composite model. To address these needs, a combined plasticity and damage model suitable for use with both solid and shell elements is being developed and is being implemented into LS-DYNA as MAT_213. A key feature of the improved material model is the use of tabulated stress-strain data in a variety of coordinate directions to fully define the stress-strain response of the material. To date, the model development efforts have focused on creating the plasticity portion of the model. The Tsai-Wu composite failure model has been generalized and extended to a strain-hardening based orthotropic material model with a non-associative flow rule. The coefficients of the yield function, and the stresses to be used in both the yield function and the flow rule, are computed based on the input stress-strain curves using the effective plastic strain as the tracking variable. The coefficients in the flow rule are computed based on the obtained stress-strain data. The developed material model is suitable for implementation within LS-DYNA for use in analyzing the nonlinear response of polymer composites.
Initial investigation of cryogenic wind tunnel model filler materials
NASA Technical Reports Server (NTRS)
Rush, H. F.; Firth, G. C.
1985-01-01
Various filler materials are being investigated for applicability to cryogenic wind tunnel models. The filler materials will be used to fill surface grooves, holes and flaws. The severe test environment of cryogenic models precludes usage of filler materials used on conventional wind tunnel models. Coefficients of thermal expansion, finishing characteristics, adhesion and stability of several candidate filler materials were examined. Promising filler materials are identified.
Constitutive modeling for isotropic materials (HOST)
NASA Technical Reports Server (NTRS)
Lindholm, Ulric S.; Chan, Kwai S.; Bodner, S. R.; Weber, R. M.; Walker, K. P.; Cassenti, B. N.
1984-01-01
The results of the first year of work on a program to validate unified constitutive models for isotropic materials utilized in high temperature regions of gas turbine engines and to demonstrate their usefulness in computing stress-strain-time-temperature histories in complex three-dimensional structural components. The unified theories combine all inelastic strain-rate components in a single term avoiding, for example, treating plasticity and creep as separate response phenomena. An extensive review of existing unified theories is given and numerical methods for integrating these stiff time-temperature-dependent constitutive equations are discussed. Two particular models, those developed by Bodner and Partom and by Walker, were selected for more detailed development and evaluation against experimental tensile, creep and cyclic strain tests on specimens of a cast nickel base alloy, B19000+Hf. Initial results comparing computed and test results for tensile and cyclic straining for temperature from ambient to 982 C and strain rates from 10(exp-7) 10(exp-3) s(exp-1) are given. Some preliminary date correlations are presented also for highly non-proportional biaxial loading which demonstrate an increase in biaxial cyclic hardening rate over uniaxial or proportional loading conditions. Initial work has begun on the implementation of both constitutive models in the MARC finite element computer code.
Computational Modeling of Ultrafast Pulse Propagation in Nonlinear Optical Materials
NASA Technical Reports Server (NTRS)
Goorjian, Peter M.; Agrawal, Govind P.; Kwak, Dochan (Technical Monitor)
1996-01-01
There is an emerging technology of photonic (or optoelectronic) integrated circuits (PICs or OEICs). In PICs, optical and electronic components are grown together on the same chip. rib build such devices and subsystems, one needs to model the entire chip. Accurate computer modeling of electromagnetic wave propagation in semiconductors is necessary for the successful development of PICs. More specifically, these computer codes would enable the modeling of such devices, including their subsystems, such as semiconductor lasers and semiconductor amplifiers in which there is femtosecond pulse propagation. Here, the computer simulations are made by solving the full vector, nonlinear, Maxwell's equations, coupled with the semiconductor Bloch equations, without any approximations. The carrier is retained in the description of the optical pulse, (i.e. the envelope approximation is not made in the Maxwell's equations), and the rotating wave approximation is not made in the Bloch equations. These coupled equations are solved to simulate the propagation of femtosecond optical pulses in semiconductor materials. The simulations describe the dynamics of the optical pulses, as well as the interband and intraband.
Boyce, Christopher M; Holland, Daniel J; Scott, Stuart A; Dennis, John S
2013-12-18
Discrete element modeling is being used increasingly to simulate flow in fluidized beds. These models require complex measurement techniques to provide validation for the approximations inherent in the model. This paper introduces the idea of modeling the experiment to ensure that the validation is accurate. Specifically, a 3D, cylindrical gas-fluidized bed was simulated using a discrete element model (DEM) for particle motion coupled with computational fluid dynamics (CFD) to describe the flow of gas. The results for time-averaged, axial velocity during bubbling fluidization were compared with those from magnetic resonance (MR) experiments made on the bed. The DEM-CFD data were postprocessed with various methods to produce time-averaged velocity maps for comparison with the MR results, including a method which closely matched the pulse sequence and data processing procedure used in the MR experiments. The DEM-CFD results processed with the MR-type time-averaging closely matched experimental MR results, validating the DEM-CFD model. Analysis of different averaging procedures confirmed that MR time-averages of dynamic systems correspond to particle-weighted averaging, rather than frame-weighted averaging, and also demonstrated that the use of Gaussian slices in MR imaging of dynamic systems is valid. PMID:24478537
2013-01-01
Discrete element modeling is being used increasingly to simulate flow in fluidized beds. These models require complex measurement techniques to provide validation for the approximations inherent in the model. This paper introduces the idea of modeling the experiment to ensure that the validation is accurate. Specifically, a 3D, cylindrical gas-fluidized bed was simulated using a discrete element model (DEM) for particle motion coupled with computational fluid dynamics (CFD) to describe the flow of gas. The results for time-averaged, axial velocity during bubbling fluidization were compared with those from magnetic resonance (MR) experiments made on the bed. The DEM-CFD data were postprocessed with various methods to produce time-averaged velocity maps for comparison with the MR results, including a method which closely matched the pulse sequence and data processing procedure used in the MR experiments. The DEM-CFD results processed with the MR-type time-averaging closely matched experimental MR results, validating the DEM-CFD model. Analysis of different averaging procedures confirmed that MR time-averages of dynamic systems correspond to particle-weighted averaging, rather than frame-weighted averaging, and also demonstrated that the use of Gaussian slices in MR imaging of dynamic systems is valid. PMID:24478537
Modeling, simulation and experimental verification of constitutive models for energetic materials
Haberman, K.S.; Bennett, J.G.; Assay, B.W.
1997-09-01
Simulation of the complete response of components and systems composed of energetic materials, such as PBX-9501 is important in the determination of the safety of various explosive systems. For example, predicting the correct state of stress, rate of deformation and temperature during penetration is essential in the prediction of ignition. Such simulation requires accurate constitutive models. These models must also be computationally efficient to enable analysis of large scale three dimensional problems using explicit lagrangian finite element codes such as DYNA3D. However, to be of maximum utility, these predictions must be validated against robust dynamic experiments. In this paper, the authors report comparisons between experimental and predicted displacement fields in PBX-9501 during dynamic deformation, and describe the modeling approach. The predictions used Visco-SCRAM and the Generalized Method of Cells which have been implemented into DYNA3D. The experimental data were obtained using laser-induced fluorescence speckle photography. Results from this study have lead to more accurate models and have also guided further experimental work.
Radioactive materials in biosolids : dose modeling.
Wolbarst, A. B.; Chiu, W. A; Yu, C.; Aiello, K.; Bachmaier, J. T.; Bastian, R. K.; Cheng, J. -J.; Goodman, J.; Hogan, R.; Jones, A. R.; Kamboj, S.; Lenhartt, T.; Ott, W. R.; Rubin, A.; Salomon, S. N.; Schmidt, D. W.; Setlow, L. W.; Environmental Science Division; U.S. EPA; Middlesex County Utilities Authority; U.S. DOE; U.S. NRC; NE Ohio Regional Sewer District
2006-01-01
The Interagency Steering Committee on Radiation Standards (ISCORS) has recently completed a study of the occurrence within the United States of radioactive materials in sewage sludge and sewage incineration ash. One component of that effort was an examination of the possible transport of radioactivity from sludge into the local environment and the subsequent exposure of humans. A stochastic environmental pathway model was applied separately to seven hypothetical, generic sludge-release scenarios, leading to the creation of seven tables of Dose-to-Source Ratios (DSR), which can be used in translating from specific activity in sludge into dose to an individual. These DSR values were then combined with the results of an ISCORS survey of sludge and ash at more than 300 publicly owned treatment works, to explore the potential for radiation exposure of sludge workers and members of the public. This paper provides a brief overview of the pathway modeling methodology employed in the exposure and dose assessments and discusses technical aspects of the results obtained.
Ekberg, Peter; Su, Rong; Chang, Ernest W.; Yun, Seok Hyun; Mattsson, Lars
2014-01-01
Optical coherence tomography (OCT) is useful for materials defect analysis and inspection with the additional possibility of quantitative dimensional metrology. Here, we present an automated image-processing algorithm for OCT analysis of roll-to-roll multilayers in 3D manufacturing of advanced ceramics. It has the advantage of avoiding filtering and preset modeling, and will, thus, introduce a simplification. The algorithm is validated for its capability of measuring the thickness of ceramic layers, extracting the boundaries of embedded features with irregular shapes, and detecting the geometric deformations. The accuracy of the algorithm is very high, and the reliability is better than 1 µm when evaluating with the OCT images using the same gauge block step height reference. The method may be suitable for industrial applications to the rapid inspection of manufactured samples with high accuracy and robustness. PMID:24562018
Ekberg, Peter; Su, Rong; Chang, Ernest W; Yun, Seok Hyun; Mattsson, Lars
2014-02-01
Optical coherence tomography (OCT) is useful for materials defect analysis and inspection with the additional possibility of quantitative dimensional metrology. Here, we present an automated image-processing algorithm for OCT analysis of roll-to-roll multilayers in 3D manufacturing of advanced ceramics. It has the advantage of avoiding filtering and preset modeling, and will, thus, introduce a simplification. The algorithm is validated for its capability of measuring the thickness of ceramic layers, extracting the boundaries of embedded features with irregular shapes, and detecting the geometric deformations. The accuracy of the algorithm is very high, and the reliability is better than 1 μm when evaluating with the OCT images using the same gauge block step height reference. The method may be suitable for industrial applications to the rapid inspection of manufactured samples with high accuracy and robustness.
Initial Investigation of Cryogenic Wind Tunnel Model Filler Materials
NASA Technical Reports Server (NTRS)
Firth, G. C.
1985-01-01
Filler materials are used for surface flaws, instrumentation grooves, and fastener holes in wind tunnel models. More stringent surface quality requirements and the more demanding test environment encountered by cryogenic wind tunnels eliminate filler materials such as polyester resins, plaster, and waxes used on conventional wind tunnel models. To provide a material data base for cryogenic models, various filler materials are investigated. Surface quality requirements and test temperature extremes require matching of coefficients of thermal expansion or interfacing materials. Microstrain versus temperature curves are generated for several candidate filler materials for comparison with cryogenically acceptable materials. Matches have been achieved for aluminum alloys and austenitic steels. Simulated model surfaces are filled with candidate filler materials to determine finishing characteristics, adhesion and stability when subjected to cryogenic cycling. Filler material systems are identified which meet requirements for usage with aluminum model components.
A pilot study on the use of geometrically accurate face models to replicate ex vivo N95 mask fit.
Golshahi, Laleh; Telidetzki, Karla; King, Ben; Shaw, Diana; Finlay, Warren H
2013-01-01
To test the feasibility of replicating a face mask seal in vitro, we created 5 geometrically accurate reconstructions of the head and neck of an adult human subject using different materials. Three breathing patterns were simulated with each replica and an attached N95 mask. Quantitative fit testing on the subject and the replicas showed that none of the 5 isotropic materials used allowed duplication of the ex vivo mask seal for the specific mask-face combination studied. PMID:22503133
Advanced material modelling in numerical simulation of primary acetabular press-fit cup stability.
Souffrant, R; Zietz, C; Fritsche, A; Kluess, D; Mittelmeier, W; Bader, R
2012-01-01
Primary stability of artificial acetabular cups, used for total hip arthroplasty, is required for the subsequent osteointegration and good long-term clinical results of the implant. Although closed-cell polymer foams represent an adequate bone substitute in experimental studies investigating primary stability, correct numerical modelling of this material depends on the parameter selection. Material parameters necessary for crushable foam plasticity behaviour were originated from numerical simulations matched with experimental tests of the polymethacrylimide raw material. Experimental primary stability tests of acetabular press-fit cups consisting of static shell assembly with consecutively pull-out and lever-out testing were subsequently simulated using finite element analysis. Identified and optimised parameters allowed the accurate numerical reproduction of the raw material tests. Correlation between experimental tests and the numerical simulation of primary implant stability depended on the value of interference fit. However, the validated material model provides the opportunity for subsequent parametric numerical studies.
Theoretical Development of an Orthotropic Elasto-Plastic Generalized Composite Material Model
NASA Technical Reports Server (NTRS)
Goldberg, Robert; Carney, Kelly; DuBois, Paul; Hoffarth, Canio; Harrington, Joseph; Rajan, Subramaniam; Blankenhorn, Gunther
2014-01-01
The need for accurate material models to simulate the deformation, damage and failure of polymer matrix composites is becoming critical as these materials are gaining increased usage in the aerospace and automotive industries. While there are several composite material models currently available within LSDYNA (Livermore Software Technology Corporation), there are several features that have been identified that could improve the predictive capability of a composite model. To address these needs, a combined plasticity and damage model suitable for use with both solid and shell elements is being developed and is being implemented into LS-DYNA as MAT_213. A key feature of the improved material model is the use of tabulated stress-strain data in a variety of coordinate directions to fully define the stress-strain response of the material. To date, the model development efforts have focused on creating the plasticity portion of the model. The Tsai-Wu composite failure model has been generalized and extended to a strain-hardening based orthotropic yield function with a nonassociative flow rule. The coefficients of the yield function, and the stresses to be used in both the yield function and the flow rule, are computed based on the input stress-strain curves using the effective plastic strain as the tracking variable. The coefficients in the flow rule are computed based on the obtained stress-strain data. The developed material model is suitable for implementation within LS-DYNA for use in analyzing the nonlinear response of polymer composites.
Wang, Zhaoying; Liu, Bingwen; Zhao, Evan; Jin, Ke; Du, Yingge; Neeway, James J.; Ryan, Joseph V.; Hu, Dehong; Zhang, Hongliang; Hong, Mina; Le Guernic, Solenne; Thevuthasan, Suntharampillai; Wang, Fuyi; Zhu, Zihua
2015-08-01
For the first time, the use of an argon cluster ion sputtering source has been demonstrated to perform superiorly relative to traditional oxygen and cesium ion sputtering sources for ToF-SIMS depth profiling of insulating materials. The superior performance has been attributed to effective alleviation of surface charging. A simulated nuclear waste glass, SON68, and layered hole-perovskite oxide thin films were selected as model systems due to their fundamental and practical significance. Our study shows that if the size of analysis areas is same, the highest sputter rate of argon cluster sputtering can be 2-3 times faster than the highest sputter rates of oxygen or cesium sputtering. More importantly, high quality data and high sputter rates can be achieved simultaneously for argon cluster sputtering while this is not the case for cesium and oxygen sputtering. Therefore, for deep depth profiling of insulating samples, the measurement efficiency of argon cluster sputtering can be about 6-15 times better than traditional cesium and oxygen sputtering. Moreover, for a SrTiO3/SrCrO3 bi-layer thin film on a SrTiO3 substrate, the true 18O/16O isotopic distribution at the interface is better revealed when using the argon cluster sputtering source. Therefore, the implementation of an argon cluster sputtering source can significantly improve the measurement efficiency of insulating materials, and thus can expand the application of ToF-SIMS to the study of glass corrosion, perovskite oxide thin films, and many other potential systems.
NASA Astrophysics Data System (ADS)
Baines, Kevin; Sromovsky, Lawrence A.; Fry, Patrick M.; Carlson, Robert W.; Momary, Thomas W.
2016-10-01
We report results incorporating the red-tinted photochemically-generated aerosols of Carlson et al (2016, Icarus 274, 106-115) in spectral models of Jupiter's Great Red Spot (GRS). Spectral models of the 0.35-1.0-micron spectrum show good agreement with Cassini/VIMS near-center-meridian and near-limb GRS spectra for model morphologies incorporating an optically-thin layer of Carlson (2016) aerosols at high altitudes, either at the top of the tropospheric GRS cloud, or in a distinct stratospheric haze layer. Specifically, a two-layer "crème brûlée" structure of the Mie-scattering Carlson et al (2016) chromophore attached to the top of a conservatively scattering (hereafter, "white") optically-thick cloud fits the spectra well. Currently, best agreement (reduced χ2 of 0.89 for the central-meridian spectrum) is found for a 0.195-0.217-bar, 0.19 ± 0.02 opacity layer of chromophores with mean particle radius of 0.14 ± 0.01 micron. As well, a structure with a detached stratospheric chromophore layer ~0.25 bar above a white tropospheric GRS cloud provides a good spectral match (reduced χ2 of 1.16). Alternatively, a cloud morphology with the chromophore coating white particles in a single optically- and physically-thick cloud (the "coated-shell model", initially explored by Carlson et al 2016) was found to give significantly inferior fits (best reduced χ2 of 2.9). Overall, we find that models accurately fit the GRS spectrum if (1) most of the optical depth of the chromophore is in a layer near the top of the main cloud or in a distinct separated layer above it, but is not uniformly distributed within the main cloud, (2) the chromophore consists of relatively small, 0.1-0.2-micron-radius particles, and (3) the chromophore layer optical depth is small, ~ 0.1-0.2. Thus, our analysis supports the exogenic origin of the red chromophore consistent with the Carlson et al (2016) photolytic production mechanism rather than an endogenic origin, such as upwelling of material
Modelling challenges for battery materials and electrical energy storage
NASA Astrophysics Data System (ADS)
Muller, Richard P.; Schultz, Peter A.
2013-10-01
Many vital requirements in world-wide energy production, from the electrification of transportation to better utilization of renewable energy production, depend on developing economical, reliable batteries with improved performance characteristics. Batteries reduce the need for gasoline and liquid hydrocarbons in an electrified transportation fleet, but need to be lighter, longer-lived and have higher energy densities, without sacrificing safety. Lighter and higher-capacity batteries make portable electronics more convenient. Less expensive electrical storage accelerates the introduction of renewable energy to electrical grids by buffering intermittent generation from solar or wind. Meeting these needs will probably require dramatic changes in the materials and chemistry used by batteries for electrical energy storage. New simulation capabilities, in both methods and computational resources, promise to fundamentally accelerate and advance the development of improved materials for electric energy storage. To fulfil this promise significant challenges remain, both in accurate simulations at various relevant length scales and in the integration of relevant information across multiple length scales. This focus section of Modelling and Simulation in Materials Science and Engineering surveys the challenges of modelling for energy storage, describes recent successes, identifies remaining challenges, considers various approaches to surmount these challenges and discusses the potential of these methods for future battery development. Zhang et al begin with atoms and electrons, with a review of first-principles studies of the lithiation of silicon electrodes, and then Fan et al examine the development and use of interatomic potentials to the study the mechanical properties of lithiated silicon in larger atomistic simulations. Marrocchelli et al study ionic conduction, an important aspect of lithium-ion battery performance, simulated by molecular dynamics. Emerging high
Thomas, C.C. Jr.; Ostenak, C.A.; Gutmacher, R.G.; Dayem, H.A.; Kern, E.A.
1981-04-01
A model of an operating conversion and purification process for the production of reactor-grade plutonium dioxide was developed as the first component in the design and evaluation of a nuclear materials measurement and accountability system. The model accurately simulates process operation and can be used to identify process problems and to predict the effect of process modifications.
Exploring the interdependencies between parameters in a material model.
Silling, Stewart Andrew; Fermen-Coker, Muge
2014-01-01
A method is investigated to reduce the number of numerical parameters in a material model for a solid. The basis of the method is to detect interdependencies between parameters within a class of materials of interest. The method is demonstrated for a set of material property data for iron and steel using the Johnson-Cook plasticity model.
Micromechanical modeling of heterogeneous energetic materials
Baer, M.R.; Kipp, M.E.; Swol, F. van
1998-09-01
In this work, the mesoscale processes of consolidation, deformation and reaction of shocked porous energetic materials are studied using shock physics analysis of impact on a collection of discrete HMX crystals. High resolution three-dimensional CTH simulations indicate that rapid deformation occurs at material contact points causing large amplitude fluctuations of stress states having wavelengths of the order of several particle diameters. Localization of energy produces hot-spots due to shock focusing and plastic work near grain boundaries as material flows to interstitial regions. These numerical experiments demonstrate that hot-spots are strongly influenced by multiple crystal interactions. Chemical reaction processes also produce multiple wave structures associated with particle distribution effects. This study provides new insights into the micromechanical behavior of heterogeneous energetic materials strongly suggesting that initiation and reaction of shocked heterogeneous materials involves states distinctly different than single jump state descriptions.
NASA Astrophysics Data System (ADS)
Zhang, Nan; Abu-Farha, Fadi
2016-08-01
Hot blank - cold die (HB-CD) stamping, non-isothermal hot stamping, of aluminium alloy sheets offers great opportunities for high production rates at low cost, while overcoming limited material formability issues. Yet developing an accurate model that can describe the complex material behavior over the wide ranging conditions of HB-CD stamping (temperatures ranging between 25 and 350 °C) is challenging. Moreover, validation of the developed models under transient conditions is problematic. This work presents he results of a comprehensive characterization, material modeling, FE simulation and experimental validation effort to capture the behavior of an aluminium alloy sheet during HB-CD stamping. In particular, we highlight the integration between temperature measurements (thermography) and strain measurements (digital image correlation) for the accurate validation of model predictions of non-isothermal material deformation.
Process modeling for carbon-phenolic nozzle materials
NASA Technical Reports Server (NTRS)
Letson, Mischell A.; Bunker, Robert C.; Remus, Walter M., III; Clinton, R. G.
1989-01-01
A thermochemical model based on the SINDA heat transfer program is developed for carbon-phenolic nozzle material processes. The model can be used to optimize cure cycles and to predict material properties based on the types of materials and the process by which these materials are used to make nozzle components. Chemical kinetic constants for Fiberite MX4926 were determined so that optimization of cure cycles for the current Space Shuttle Solid Rocket Motor nozzle rings can be determined.
On the Influence of Material Parameters in a Complex Material Model for Powder Compaction
NASA Astrophysics Data System (ADS)
Staf, Hjalmar; Lindskog, Per; Andersson, Daniel C.; Larsson, Per-Lennart
2016-10-01
Parameters in a complex material model for powder compaction, based on a continuum mechanics approach, are evaluated using real insert geometries. The parameter sensitivity with respect to density and stress after compaction, pertinent to a wide range of geometries, is studied in order to investigate completeness and limitations of the material model. Finite element simulations with varied material parameters are used to build surrogate models for the sensitivity study. The conclusion from this analysis is that a simplification of the material model is relevant, especially for simple insert geometries. Parameters linked to anisotropy and the plastic strain evolution angle have a small impact on the final result.
On the Influence of Material Parameters in a Complex Material Model for Powder Compaction
NASA Astrophysics Data System (ADS)
Staf, Hjalmar; Lindskog, Per; Andersson, Daniel C.; Larsson, Per-Lennart
2016-08-01
Parameters in a complex material model for powder compaction, based on a continuum mechanics approach, are evaluated using real insert geometries. The parameter sensitivity with respect to density and stress after compaction, pertinent to a wide range of geometries, is studied in order to investigate completeness and limitations of the material model. Finite element simulations with varied material parameters are used to build surrogate models for the sensitivity study. The conclusion from this analysis is that a simplification of the material model is relevant, especially for simple insert geometries. Parameters linked to anisotropy and the plastic strain evolution angle have a small impact on the final result.
Accurately measuring dynamic coefficient of friction in ultraform finishing
NASA Astrophysics Data System (ADS)
Briggs, Dennis; Echaves, Samantha; Pidgeon, Brendan; Travis, Nathan; Ellis, Jonathan D.
2013-09-01
UltraForm Finishing (UFF) is a deterministic sub-aperture computer numerically controlled grinding and polishing platform designed by OptiPro Systems. UFF is used to grind and polish a variety of optics from simple spherical to fully freeform, and numerous materials from glasses to optical ceramics. The UFF system consists of an abrasive belt around a compliant wheel that rotates and contacts the part to remove material. This work aims to accurately measure the dynamic coefficient of friction (μ), how it changes as a function of belt wear, and how this ultimately affects material removal rates. The coefficient of friction has been examined in terms of contact mechanics and Preston's equation to determine accurate material removal rates. By accurately predicting changes in μ, polishing iterations can be more accurately predicted, reducing the total number of iterations required to meet specifications. We have established an experimental apparatus that can accurately measure μ by measuring triaxial forces during translating loading conditions or while manufacturing the removal spots used to calculate material removal rates. Using this system, we will demonstrate μ measurements for UFF belts during different states of their lifecycle and assess the material removal function from spot diagrams as a function of wear. Ultimately, we will use this system for qualifying belt-wheel-material combinations to develop a spot-morphing model to better predict instantaneous material removal functions.
Yamagishi, Junya; Okimoto, Noriaki; Morimoto, Gentaro; Taiji, Makoto
2014-11-01
The Poisson-Boltzmann implicit solvent (PB) is widely used to estimate the solvation free energies of biomolecules in molecular simulations. An optimized set of atomic radii (PB radii) is an important parameter for PB calculations, which determines the distribution of dielectric constants around the solute. We here present new PB radii for the AMBER protein force field to accurately reproduce the solvation free energies obtained from explicit solvent simulations. The presented PB radii were optimized using results from explicit solvent simulations of the large systems. In addition, we discriminated PB radii for N- and C-terminal residues from those for nonterminal residues. The performances using our PB radii showed high accuracy for the estimation of solvation free energies at the level of the molecular fragment. The obtained PB radii are effective for the detailed analysis of the solvation effects of biomolecules.
ERIC Educational Resources Information Center
Honsberger, Marion M.
This project was conducted at Edmonds Community College to develop curriculum and materials for use in teaching hands-on, computer-assisted court reporting. The final product of the project was a course with support materials designed to teach court reporting students performance skills by which each can rapidly create perfect computer-aided…
Modelling cohesive, frictional and viscoplastic materials
NASA Astrophysics Data System (ADS)
Alehossein, Habib; Qin, Zongyi
2016-06-01
Most materials in mining and civil engineering construction are not only viscoplastic, but also cohesive frictional. Fresh concrete, fly ash and mining slurries are all granular-frictional-visco-plastic fluids, although solid concrete is normally considered as a cohesive frictional material. Presented here is both a formulation of the pipe and disc flow rates as a function of pressure and pressure gradient and the CFD application to fresh concrete flow in L-Box tests.
Kan, An-Kang; Cao, Dan; Zhang, Xue-Lai
2015-04-01
Accurately predicting the effective thermal conductivity of the fibrous materials is highly desirable but remains to be a challenging work. In this paper, the microstructure of the porous fiber materials is analyzed, approximated and modeled on basis of the statistical self-similarity of fractal theory. A fractal model is presented to accurately calculate the effective thermal conductivity of fibrous porous materials. Taking the two-phase heat transfer effect into account, the existing statistical microscopic geometrical characteristics are analyzed and the Hertzian Contact solution is introduced to calculate the thermal resistance of contact points. Using the fractal method, the impacts of various factors, including the porosity, fiber orientation, fractal diameter and dimension, rarified air pressure, bulk thermal conductivity coefficient, thickness and environment condition, on the effective thermal conductivity, are analyzed. The calculation results show that the fiber orientation angle caused the material effective thermal conductivity to be anisotropic, and normal distribution is introduced into the mathematic function. The effective thermal conductivity of fibrous material increases with the fiber fractal diameter, fractal dimension and rarefied air pressure within the materials, but decreases with the increase of vacancy porosity.
Fabrication, Characterization and Modeling of Functionally Graded Materials
NASA Astrophysics Data System (ADS)
Lee, Po-Hua
model. This method is initially applied to study the case of one drop moving in a viscous fluid; the solution recovers the closed form classic solution when the drop is spherical. Moreover, this method is general and can be applied to the cases of different drop shapes and the interaction between multiple drops. The translation velocities of the drops depend on the relative position, the center-to-center distance of drops, the viscosity and size of drops. For the case of a pair of identical spherical drops, the present method using a linear approximation of the eigenstrain rate has provided a very close solution to the classic explicit solution. If a higher order of the polynomial form of the eigenstrain rate is used, one can expect a more accurate result. To meet the final goal of mass production of the aforementioned Al-HDPE FGM, a faster and more economical material manufacturing method is proposed through a vibration method. The particle segregation of larger aluminum particles embedded in the concentrated suspension of smaller high-density polyethylene is investigated under vibration with different frequencies and magnitudes. Altering experimental parameters including time and amplitude of vibration, the suspension exhibits different particle segregation patterns: uniform-like, graded and bi-layered. For material characterization, small cylinder films of Al-HDPE system FGM are obtained after the stages of dry, melt and solidification. Solar panel prototypes are fabricated and tested at different water flow rates and solar irradiation intensities. The temperature distribution in the solar panel is measured and simulated to evaluate the performance of the solar panel. Finite element simulation results are very consistent with the experimental data. The understanding of heat transfer in the hybrid solar panel prototypes gained through this study will provide a foundation for future solar panel design and optimization.
Impact Testing of Aluminum 2024 and Titanium 6Al-4V for Material Model Development
NASA Technical Reports Server (NTRS)
Pereira, J. Michael; Revilock, Duane M.; Lerch, Bradley A.; Ruggeri, Charles R.
2013-01-01
One of the difficulties with developing and verifying accurate impact models is that parameters such as high strain rate material properties, failure modes, static properties, and impact test measurements are often obtained from a variety of different sources using different materials, with little control over consistency among the different sources. In addition there is often a lack of quantitative measurements in impact tests to which the models can be compared. To alleviate some of these problems, a project is underway to develop a consistent set of material property, impact test data and failure analysis for a variety of aircraft materials that can be used to develop improved impact failure and deformation models. This project is jointly funded by the NASA Glenn Research Center and the FAA William J. Hughes Technical Center. Unique features of this set of data are that all material property data and impact test data are obtained using identical material, the test methods and procedures are extensively documented and all of the raw data is available. Four parallel efforts are currently underway: Measurement of material deformation and failure response over a wide range of strain rates and temperatures and failure analysis of material property specimens and impact test articles conducted by The Ohio State University; development of improved numerical modeling techniques for deformation and failure conducted by The George Washington University; impact testing of flat panels and substructures conducted by NASA Glenn Research Center. This report describes impact testing which has been done on aluminum (Al) 2024 and titanium (Ti) 6Al-4vanadium (V) sheet and plate samples of different thicknesses and with different types of projectiles, one a regular cylinder and one with a more complex geometry incorporating features representative of a jet engine fan blade. Data from this testing will be used in validating material models developed under this program. The material
SRM (Solid Rocket Motor) propellant and polymer materials structural modeling
NASA Technical Reports Server (NTRS)
Moore, Carleton J.
1988-01-01
The following investigation reviews and evaluates the use of stress relaxation test data for the structural analysis of Solid Rocket Motor (SRM) propellants and other polymer materials used for liners, insulators, inhibitors, and seals. The stress relaxation data is examined and a new mathematical structural model is proposed. This model has potentially wide application to structural analysis of polymer materials and other materials generally characterized as being made of viscoelastic materials. A dynamic modulus is derived from the new model for stress relaxation modulus and is compared to the old viscoelastic model and experimental data.
Fernández-Colino, A; Bermudez, J M; Arias, F J; Quinteros, D; Gonzo, E
2016-04-01
Transversality between mathematical modeling, pharmacology, and materials science is essential in order to achieve controlled-release systems with advanced properties. In this regard, the area of biomaterials provides a platform for the development of depots that are able to achieve controlled release of a drug, whereas pharmacology strives to find new therapeutic molecules and mathematical models have a connecting function, providing a rational understanding by modeling the parameters that influence the release observed. Herein we present a mechanism which, based on reasonable assumptions, explains the experimental data obtained very well. In addition, we have developed a simple and accurate “lumped” kinetics model to correctly fit the experimentally observed drug-release behavior. This lumped model allows us to have simple analytic solutions for the mass and rate of drug release as a function of time without limitations of time or mass of drug released, which represents an important step-forward in the area of in vitro drug delivery when compared to the current state of the art in mathematical modeling. As an example, we applied the mechanism and model to the release data for acetazolamide from a recombinant polymer. Both materials were selected because of a need to develop a suitable ophthalmic formulation for the treatment of glaucoma. The in vitro release model proposed herein provides a valuable predictive tool for ensuring product performance and batch-to-batch reproducibility, thus paving the way for the development of further pharmaceutical devices.
Fernández-Colino, A; Bermudez, J M; Arias, F J; Quinteros, D; Gonzo, E
2016-04-01
Transversality between mathematical modeling, pharmacology, and materials science is essential in order to achieve controlled-release systems with advanced properties. In this regard, the area of biomaterials provides a platform for the development of depots that are able to achieve controlled release of a drug, whereas pharmacology strives to find new therapeutic molecules and mathematical models have a connecting function, providing a rational understanding by modeling the parameters that influence the release observed. Herein we present a mechanism which, based on reasonable assumptions, explains the experimental data obtained very well. In addition, we have developed a simple and accurate “lumped” kinetics model to correctly fit the experimentally observed drug-release behavior. This lumped model allows us to have simple analytic solutions for the mass and rate of drug release as a function of time without limitations of time or mass of drug released, which represents an important step-forward in the area of in vitro drug delivery when compared to the current state of the art in mathematical modeling. As an example, we applied the mechanism and model to the release data for acetazolamide from a recombinant polymer. Both materials were selected because of a need to develop a suitable ophthalmic formulation for the treatment of glaucoma. The in vitro release model proposed herein provides a valuable predictive tool for ensuring product performance and batch-to-batch reproducibility, thus paving the way for the development of further pharmaceutical devices. PMID:26838852
NASA Astrophysics Data System (ADS)
Eissa, Y.; Blanc, P.; Wald, L.; Ghedira, H.
2015-07-01
Routine measurements of the beam irradiance at normal incidence (DNI) include the irradiance originating from within the extent of the solar disc only (DNIS) whose angular extent is 0.266° ± 1.7 %, and that from a larger circumsolar region, called the circumsolar normal irradiance (CSNI). This study investigates if the spectral aerosol optical properties of the AERONET stations are sufficient for an accurate modelling of the monochromatic DNIS and CSNI under cloud-free conditions in a desert environment. The data from an AERONET station in Abu Dhabi, United Arab Emirates, and a collocated Sun and Aureole Measurement (SAM) instrument which offers reference measurements of the monochromatic profile of solar radiance, were exploited. Using the AERONET data both the radiative transfer models libRadtran and SMARTS offer an accurate estimate of the monochromatic DNIS, with a relative root mean square error (RMSE) of 5 %, a relative bias of +1 % and acoefficient of determination greater than 0.97. After testing two configurations in SMARTS and three in libRadtran for modelling the monochromatic CSNI, libRadtran exhibits the most accurate results when the AERONET aerosol phase function is presented as a Two Term Henyey-Greenstein phase function. In this case libRadtran exhibited a relative RMSE and a bias of respectively 22 and -19 % and a coefficient of determination of 0.89. The results are promising and pave the way towards reporting the contribution of the broadband circumsolar irradiance to standard DNI measurements.
RADIOACTIVE MATERIALS IN BIOSOLIDS: DOSE MODELING
The Interagency Steering Committee on Radiation Standards (ISCORS) has recently completed a study of the occurrence within the United States of radioactive materials in sewage sludge and sewage incineration ash. One component of that effort was an examination of the possible tra...
NASA Astrophysics Data System (ADS)
Schumacher, Shane Christian
2002-01-01
A conventional composite material for structural applications is composed of stiff reinforcing fibers embedded in a relatively soft polymer matrix, e.g. glass fibers in an epoxy matrix. Although composites have numerous advantages over traditional materials, the presence of two vastly different constituent materials has confounded analysts trying to predict failure. The inability to accurately predict the inelastic response of polymer based composites along with their ultimate failure is a significant barrier to their introduction to new applications. Polymer based composite materials also tend to exhibit rate and time dependent failure characteristics. Lack of knowledge about the rate dependent response and progressive failure of composite structures has led to the current practice of designing these structures with static properties. However, high strain rate mechanical properties can vary greatly from the static properties. The objective of this research is to develop a finite element based failure analysis tool for composite materials that incorporates strain rate hardening effects in the material failure model. The analysis method, referred to as multicontinuum theory (MCT) retains the identity of individual constituents by treating them as separate but linked continua. Retaining the constituent identities allows one to extract continuum phase averaged stress/strain fields for the constituents in a routine structural analysis. Time dependent failure is incorporated in MCT by introducing a continuum damage model into MCT. In addition to modeling time and rate dependent failure, the damage model is capable of capturing the nonlinear stress-strain response observed in composite materials.
Course Material Model in A&O Learning Environment.
ERIC Educational Resources Information Center
Levasma, Jarkko; Nykanen, Ossi
One of the problematic issues in the content development for learning environments is the process of importing various types of course material into the environment. This paper describes a method for importing material into the A&O open learning environment by introducing a material model for metadata recognized by the environment. The first…
Experiments with a low-cost system for computer graphics material model acquisition
NASA Astrophysics Data System (ADS)
Rushmeier, Holly; Lockerman, Yitzhak; Cartwright, Luke; Pitera, David
2015-03-01
We consider the design of an inexpensive system for acquiring material models for computer graphics rendering applications in animation, games and conceptual design. To be useful in these applications a system must be able to model a rich range of appearances in a computationally tractable form. The range of appearance of interest in computer graphics includes materials that have spatially varying properties, directionality, small-scale geometric structure, and subsurface scattering. To be computationally tractable, material models for graphics must be compact, editable, and efficient to numerically evaluate for ray tracing importance sampling. To construct appropriate models for a range of interesting materials, we take the approach of separating out directly and indirectly scattered light using high spatial frequency patterns introduced by Nayar et al. in 2006. To acquire the data at low cost, we use a set of Raspberry Pi computers and cameras clamped to miniature projectors. We explore techniques to separate out surface and subsurface indirect lighting. This separation would allow the fitting of simple, and so tractable, analytical models to features of the appearance model. The goal of the system is to provide models for physically accurate renderings that are visually equivalent to viewing the original physical materials.
Pierrat, B; Murphy, J G; MacManus, D B; Gilchrist, M D
2016-01-01
Modelling transversely isotropic materials in finite strain problems is a complex task in biomechanics, and is usually addressed by using finite element (FE) simulations. The standard method developed to account for the quasi-incompressible nature of soft tissues is to decompose the strain energy function (SEF) into volumetric and deviatoric parts. However, this decomposition is only valid for fully incompressible materials, and its use for slightly compressible materials yields an unphysical response during the simulation of hydrostatic tension/compression of a transversely isotropic material. This paper presents the FE implementation as subroutines of a new volumetric model solving this deficiency in two FE codes: Abaqus and FEBio. This model also has the specificity of restoring the compatibility with small strain theory. The stress and elasticity tensors are first derived for a general SEF. This is followed by a successful convergence check using a particular SEF and a suite of single-element tests showing that this new model does not only correct the hydrostatic deficiency but may also affect stresses during shear tests (Poynting effect) and lateral stretches during uniaxial tests (Poisson's effect). These FE subroutines have numerous applications including the modelling of tendons, ligaments, heart tissue, etc. The biomechanics community should be aware of specificities of the standard model, and the new model should be used when accurate FE results are desired in the case of compressible materials. PMID:26252069
NASA Technical Reports Server (NTRS)
Arnold, Steven M.; Murthy, Pappu L.; Bednarcyk, Brett A.; Lawson, John W.; Monk, Joshua D.; Bauschlicher, Charles W., Jr.
2016-01-01
Next generation ablative thermal protection systems are expected to consist of 3D woven composite architectures. It is well known that composites can be tailored to achieve desired mechanical and thermal properties in various directions and thus can be made fit-for-purpose if the proper combination of constituent materials and microstructures can be realized. In the present work, the first, multiscale, atomistically-informed, computational analysis of mechanical and thermal properties of a present day - Carbon/Phenolic composite Thermal Protection System (TPS) material is conducted. Model results are compared to measured in-plane and out-of-plane mechanical and thermal properties to validate the computational approach. Results indicate that given sufficient microstructural fidelity, along with lowerscale, constituent properties derived from molecular dynamics simulations, accurate composite level (effective) thermo-elastic properties can be obtained. This suggests that next generation TPS properties can be accurately estimated via atomistically informed multiscale analysis.
Neufeld, Susan M; Newburn-Cook, Christine V; Drummond, Jane E
2008-10-01
Postoperative nausea and vomiting (PONV) is a problem for many children after craniotomy. Prognostic models and risk scores help identify who is at risk for an adverse event such as PONV to help guide clinical care. The purpose of this article is to assess whether an existing prognostic model or risk score can predict PONV in children after craniotomy. The concepts of transportability, calibration, and discrimination are presented to identify what is required to have a valid tool for clinical use. Although previous work may inform clinical practice and guide future research, existing prognostic models and risk scores do not appear to be options for predicting PONV in children undergoing craniotomy. However, until risk factors are further delineated, followed by the development and validation of prognostic models and risk scores that include children after craniotomy, clinical judgment in the context of current research may serve as a guide for clinical care in this population. PMID:18939320
NASA Astrophysics Data System (ADS)
Ryu, Jaiyoung; Hu, Xiao; Shadden, Shawn C.
2014-11-01
The cerebral circulation is unique in its ability to maintain blood flow to the brain under widely varying physiologic conditions. Incorporating this autoregulatory response is critical to cerebral blood flow modeling, as well as investigations into pathological conditions. We discuss a one-dimensional nonlinear model of blood flow in the cerebral arteries that includes coupling of autoregulatory lumped parameter networks. The model is tested to reproduce a common clinical test to assess autoregulatory function - the carotid artery compression test. The change in the flow velocity at the middle cerebral artery (MCA) during carotid compression and release demonstrated strong agreement with published measurements. The model is then used to investigate vasospasm of the MCA, a common clinical concern following subarachnoid hemorrhage. Vasospasm was modeled by prescribing vessel area reduction in the middle portion of the MCA. Our model showed similar increases in velocity for moderate vasospasms, however, for serious vasospasm (~ 90% area reduction), the blood flow velocity demonstrated decrease due to blood flow rerouting. This demonstrates a potentially important phenomenon, which otherwise would lead to false-negative decisions on clinical vasospasm if not properly anticipated.
Immonen, Taina; Gibson, Richard; Leitner, Thomas; Miller, Melanie A; Arts, Eric J; Somersalo, Erkki; Calvetti, Daniela
2012-11-01
We present a new hybrid stochastic-deterministic, spatially distributed computational model to simulate growth competition assays on a relatively immobile monolayer of peripheral blood mononuclear cells (PBMCs), commonly used for determining ex vivo fitness of human immunodeficiency virus type-1 (HIV-1). The novel features of our approach include incorporation of viral diffusion through a deterministic diffusion model while simulating cellular dynamics via a stochastic Markov chain model. The model accounts for multiple infections of target cells, CD4-downregulation, and the delay between the infection of a cell and the production of new virus particles. The minimum threshold level of infection induced by a virus inoculum is determined via a series of dilution experiments, and is used to determine the probability of infection of a susceptible cell as a function of local virus density. We illustrate how this model can be used for estimating the distribution of cells infected by either a single virus type or two competing viruses. Our model captures experimentally observed variation in the fitness difference between two virus strains, and suggests a way to minimize variation and dual infection in experiments.
Modeling magnetostrictive material for high-speed tracking
NASA Astrophysics Data System (ADS)
Bottauscio, Oriano; Roccato, Paolo E.; Zucca, Mauro
2011-04-01
This work proposes a simplified model applicable to devices based on magnetostrictive materials conceived to be implemented in the control of a micropositioner. The 1D magnetomechanical dynamic model of the active material is based on the Preisach hysteresis model and includes classical eddy currents. The model has been used in a digital signal processing procedure for the determination of the supply current tracking position. Comparisons with experiments, obtained by controlling the actual micropositioner in an open loop chain, are satisfactory.
NASA Astrophysics Data System (ADS)
Brauchle, J.; Hein, D.; Berger, R.
2015-04-01
Remote sensing in areas with extreme altitude differences is particularly challenging. In high mountain areas specifically, steep slopes result in reduced ground pixel resolution and degraded quality in the DEM. Exceptionally high brightness differences can in part no longer be imaged by the sensors. Nevertheless, detailed information about mountainous regions is highly relevant: time and again glacier lake outburst floods (GLOFs) and debris avalanches claim dozens of victims. Glaciers are sensitive to climate change and must be carefully monitored. Very detailed and accurate 3D maps provide a basic tool for the analysis of natural hazards and the monitoring of glacier surfaces in high mountain areas. There is a gap here, because the desired accuracies are often not achieved. It is for this reason that the DLR Institute of Optical Sensor Systems has developed a new aerial camera, the MACS-Himalaya. The measuring unit comprises four camera modules with an overall aperture angle of 116° perpendicular to the direction of flight. A High Dynamic Range (HDR) mode was introduced so that within a scene, bright areas such as sun-flooded snow and dark areas such as shaded stone can be imaged. In 2014, a measuring survey was performed on the Nepalese side of the Himalayas. The remote sensing system was carried by a Stemme S10 motor glider. Amongst other targets, the Seti Valley, Kali-Gandaki Valley and the Mt. Everest/Khumbu Region were imaged at heights up to 9,200 m. Products such as dense point clouds, DSMs and true orthomosaics with a ground pixel resolution of up to 15 cm were produced. Special challenges and gaps in the investigation of high mountain areas, approaches for resolution of these problems, the camera system and the state of evaluation are presented with examples.
NASA Technical Reports Server (NTRS)
Abercromby, Kira J.; Rapp, Jason; Bedard, Donald; Seitzer, Patrick; Cardona, Tommaso; Cowardin, Heather; Barker, Ed; Lederer, Susan
2013-01-01
Constrained Linear Least Squares model is generally more accurate than the "human-in-the-loop". However, "human-in-the-loop" can remove materials that make no sense. The speed of the model in determining a "first cut" at the material ID makes it a viable option for spectral unmixing of debris objects.
Compendium of Material Composition Data for Radiation Transport Modeling
Williams, Ralph G.; Gesh, Christopher J.; Pagh, Richard T.
2006-10-31
Computational modeling of radiation transport problems including homeland security, radiation shielding and protection, and criticality safety all depend upon material definitions. This document has been created to serve two purposes: 1) to provide a quick reference of material compositions for analysts and 2) a standardized reference to reduce the differences between results from two independent analysts. Analysts are always encountering a variety of materials for which elemental definitions are not readily available or densities are not defined. This document provides a location where unique or hard to define materials will be located to reduce duplication in research for modeling purposes. Additionally, having a common set of material definitions helps to standardize modeling across PNNL and provide two separate researchers the ability to compare different modeling results from a common materials basis.
Teodoro, Tiago Quevedo; Haiduke, Roberto Luiz Andrade
2013-10-15
Accurate relativistic adapted Gaussian basis sets (RAGBSs) for 87 Fr up to 118 Uuo atoms without variational prolapse were developed here with the use of a polynomial version of the Generator Coordinate Dirac-Fock method. Two finite nuclear models have been used, the Gaussian and uniform sphere models. The largest RAGBS error, with respect to numerical Dirac-Fock results, is 15.4 miliHartree for Ununoctium with a basis set size of 33s30p19d14f functions. PMID:23913741
Bourdin, Delphine; Mocho, Pierre; Desauziers, Valérie; Plaisance, Hervé
2014-09-15
The purpose of this paper was to investigate formaldehyde emission behavior of building materials from on-site measurements of air phase concentration at material surface used as input data of a box model to estimate the indoor air pollution of a newly built classroom. The relevance of this approach was explored using CFD modeling. In this box model, the contribution of building materials to indoor air pollution was estimated with two parameters: the convective mass transfer coefficient in the material/air boundary layer and the on-site measurements of gas phase concentration at material surfaces. An experimental method based on an emission test chamber was developed to quantify this convective mass transfer coefficient. The on-site measurement of gas phase concentration at material surface was measured by coupling a home-made sampler to SPME. First results had shown an accurate estimation of indoor formaldehyde concentration in this classroom by using a simple box model.
Designing and modeling doubly porous polymeric materials
NASA Astrophysics Data System (ADS)
Ly, H.-B.; Le Droumaguet, B.; Monchiet, V.; Grande, D.
2015-07-01
Doubly porous organic materials based on poly(2-hydroxyethyl methacrylate) are synthetized through the use of two distinct types of porogen templates, namely a macroporogen and a nanoporogen. Two complementary strategies are implemented by using either sodium chloride particles or fused poly(methyl methacrylate) beads as macroporogens, in conjunction with ethanol as a porogenic solvent. The porogen removal respectively allows for the generation of either non-interconnected or interconnected macropores with an average diameter of about 100-200 μm and nanopores with sizes lying within the 100 nm order of magnitude, as evidenced by mercury intrusion porosimetry and scanning electron microscopy. Nitrogen sorption measurements evidence the formation of materials with rather high specific surface areas, i.e. higher than 140 m2.g-1. This paper also addresses the development of numerical tools for computing the permeability of such doubly porous materials. Due to the coexistence of well separated scales between nanopores and macropores, a consecutive double homogenization approach is proposed. A nanoscopic scale and a mesoscopic scale are introduced, and the flow is evaluated by means of the Finite Element Method to determine the macroscopic permeability. At the nanoscopic scale, the flow is described by the Stokes equations with an adherence condition at the solid surface. At the mesoscopic scale, the flow obeys the Stokes equations in the macropores and the Darcy equation in the permeable polymer in order to account for the presence of the nanopores.
Frequency Response of Synthetic Vocal Fold Models with Linear and Nonlinear Material Properties
Shaw, Stephanie M.; Thomson, Scott L.; Dromey, Christopher; Smith, Simeon
2014-01-01
Purpose The purpose of this study was to create synthetic vocal fold models with nonlinear stress-strain properties and to investigate the effect of linear versus nonlinear material properties on fundamental frequency during anterior-posterior stretching. Method Three materially linear and three materially nonlinear models were created and stretched up to 10 mm in 1 mm increments. Phonation onset pressure (Pon) and fundamental frequency (F0) at Pon were recorded for each length. Measurements were repeated as the models were relaxed in 1 mm increments back to their resting lengths, and tensile tests were conducted to determine the stress-strain responses of linear versus nonlinear models. Results Nonlinear models demonstrated a more substantial frequency response than did linear models and a more predictable pattern of F0 increase with respect to increasing length (although range was inconsistent across models). Pon generally increased with increasing vocal fold length for nonlinear models, whereas for linear models, Pon decreased with increasing length. Conclusions Nonlinear synthetic models appear to more accurately represent the human vocal folds than linear models, especially with respect to F0 response. PMID:22271874
NASA Astrophysics Data System (ADS)
Reinhardt, Colin N.; Ritcey, James A.
2015-09-01
We present a novel method for efficient and physically-accurate modeling & simulation of anisoplanatic imaging through the atmosphere; in particular we present a new space-variant volumetric image blur algorithm. The method is based on the use of physical atmospheric meteorology models, such as vertical turbulence profiles and aerosol/molecular profiles which can be in general fully spatially-varying in 3 dimensions and also evolving in time. The space-variant modeling method relies on the metadata provided by 3D computer graphics modeling and rendering systems to decompose the image into a set of slices which can be treated in an independent but physically consistent manner to achieve simulated image blur effects which are more accurate and realistic than the homogeneous and stationary blurring methods which are commonly used today. We also present a simple illustrative example of the application of our algorithm, and show its results and performance are in agreement with the expected relative trends and behavior of the prescribed turbulence profile physical model used to define the initial spatially-varying environmental scenario conditions. We present the details of an efficient Fourier-transform-domain formulation of the SV volumetric blur algorithm and detailed algorithm pseudocode description of the method implementation and clarification of some nonobvious technical details.
Zheng, Wenjun; Tekpinar, Mustafa
2011-12-21
Small-angle x-ray scattering (SAXS) is a powerful technique widely used to explore conformational states and transitions of biomolecular assemblies in solution. For accurate model reconstruction from SAXS data, one promising approach is to flexibly fit a known high-resolution protein structure to low-resolution SAXS data by computer simulations. This is a highly challenging task due to low information content in SAXS data. To meet this challenge, we have developed what we believe to be a novel method based on a coarse-grained (one-bead-per-residue) protein representation and a modified form of the elastic network model that allows large-scale conformational changes while maintaining pseudobonds and secondary structures. Our method optimizes a pseudoenergy that combines the modified elastic-network model energy with a SAXS-fitting score and a collision energy that penalizes steric collisions. Our method uses what we consider a new implicit hydration shell model that accounts for the contribution of hydration shell to SAXS data accurately without explicitly adding waters to the system. We have rigorously validated our method using five test cases with simulated SAXS data and three test cases with experimental SAXS data. Our method has successfully generated high-quality structural models with root mean-squared deviation of 1 ∼ 3 Å from the target structures.
On the Use of Biaxial Properties in Modeling Annulus as a Holzapfel–Gasser–Ogden Material
Momeni Shahraki, Narjes; Fatemi, Ali; Goel, Vijay K.; Agarwal, Anand
2015-01-01
Besides the biology, stresses and strains within the tissue greatly influence the location of damage initiation and mode of failure in an intervertebral disk. Finite element models of a functional spinal unit (FSU) that incorporate reasonably accurate geometry and appropriate material properties are suitable to investigate such issues. Different material models and techniques have been used to model the anisotropic annulus fibrosus, but the abilities of these models to predict damage initiation in the annulus and to explain clinically observed phenomena are unclear. In this study, a hyperelastic anisotropic material model for the annulus with two different sets of material constants, experimentally determined using uniaxial and biaxial loading conditions, were incorporated in a 3D finite element model of a ligamentous FSU. The purpose of the study was to highlight the biomechanical differences (e.g., intradiscal pressure, motion, forces, stresses, strains, etc.) due to the dissimilarity between the two sets of material properties (uniaxial and biaxial). Based on the analyses, the biaxial constants simulations resulted in better agreements with the in vitro and in vivo data, and thus are more suitable for future damage analysis and failure prediction of the annulus under complex multiaxial loading conditions. PMID:26090359
Basso, Bruno; Hyndman, David W.; Kendall, Anthony D.; Grace, Peter R.; Robertson, G. Philip
2015-01-01
Estimates of climate change impacts on global food production are generally based on statistical or process-based models. Process-based models can provide robust predictions of agricultural yield responses to changing climate and management. However, applications of these models often suffer from bias due to the common practice of re-initializing soil conditions to the same state for each year of the forecast period. If simulations neglect to include year-to-year changes in initial soil conditions and water content related to agronomic management, adaptation and mitigation strategies designed to maintain stable yields under climate change cannot be properly evaluated. We apply a process-based crop system model that avoids re-initialization bias to demonstrate the importance of simulating both year-to-year and cumulative changes in pre-season soil carbon, nutrient, and water availability. Results are contrasted with simulations using annual re-initialization, and differences are striking. We then demonstrate the potential for the most likely adaptation strategy to offset climate change impacts on yields using continuous simulations through the end of the 21st century. Simulations that annually re-initialize pre-season soil carbon and water contents introduce an inappropriate yield bias that obscures the potential for agricultural management to ameliorate the deleterious effects of rising temperatures and greater rainfall variability. PMID:26043188
Basso, Bruno; Hyndman, David W; Kendall, Anthony D; Grace, Peter R; Robertson, G Philip
2015-01-01
Estimates of climate change impacts on global food production are generally based on statistical or process-based models. Process-based models can provide robust predictions of agricultural yield responses to changing climate and management. However, applications of these models often suffer from bias due to the common practice of re-initializing soil conditions to the same state for each year of the forecast period. If simulations neglect to include year-to-year changes in initial soil conditions and water content related to agronomic management, adaptation and mitigation strategies designed to maintain stable yields under climate change cannot be properly evaluated. We apply a process-based crop system model that avoids re-initialization bias to demonstrate the importance of simulating both year-to-year and cumulative changes in pre-season soil carbon, nutrient, and water availability. Results are contrasted with simulations using annual re-initialization, and differences are striking. We then demonstrate the potential for the most likely adaptation strategy to offset climate change impacts on yields using continuous simulations through the end of the 21st century. Simulations that annually re-initialize pre-season soil carbon and water contents introduce an inappropriate yield bias that obscures the potential for agricultural management to ameliorate the deleterious effects of rising temperatures and greater rainfall variability.
Silva, Analiza M; Fields, David A; Quitério, Ana L; Sardinha, Luís B
2009-09-01
This study was designed to assess the usefulness of skinfold (SKF) equations developed by Jackson and Pollock (JP) and by Evans (Ev) in tracking body composition changes (relative fat mass [%FM], absolute fat mass [FM], and fat-free mass [FFM]) of elite male judo athletes before a competition using a 4-compartment (4C) model as the reference method. A total of 18 male, top-level (age: 22.6 +/- 2.9 yr) athletes were evaluated at baseline (weight: 73.4 +/- 7.9 kg; %FM4C: 7.0 +/- 3.3%; FM4C: 5.1 +/- 2.6 kg; and FFM4C: 68.3 +/- 7.3 kg) and before a competition (weight: 72.7 +/- 7.5 kg; %FM4C: 6.5 +/- 3.4%; FM4C: 4.8 +/- 2.6 kg; and FFM4C: 67.9 +/- 7.1 kg). Measures of body density assessed by air displacement plethysmography, bone mineral content by dual energy X-ray absorptiometry, and total-body water by bioelectrical impedance spectroscopy were used to estimate 4C model %FM, FM, and FFM. Seven SKF site models using both JP and Ev were used to estimate %FM, FM, and FFM along with the simplified Ev3SKF site. Changes in %FM, FM, and FFM were not significantly different from the 4C model. The regression model for the SKF in question and the reference method did not differ from the line of identity in estimating changes in %FM, FM, and FFM. The limits of agreement were similar, ranging from -3.4 to 3.6 for %FM, -2.7 to 2.5 kg for FM, and -2.5 to 2.7 kg for FFM. Considering the similar performance of both 7SKF- and 3SKF-based equations compared with the criterion method, these data indicate that either the 7- or 3-site SFK models are not valid to detect %FM, FM, and FFM changes of highly trained athletes. These results highlighted the inaccuracy of anthropometric models in tracking desired changes in body composition of elite male judo athletes before a competition.
NASA Astrophysics Data System (ADS)
Roushangar, Kiyoumars; Mehrabani, Fatemeh Vojoudi; Shiri, Jalal
2014-06-01
This study presents Artificial Intelligence (AI)-based modeling of total bed material load through developing the accuracy level of the predictions of traditional models. Gene expression programming (GEP) and adaptive neuro-fuzzy inference system (ANFIS)-based models were developed and validated for estimations. Sediment data from Qotur River (Northwestern Iran) were used for developing and validation of the applied techniques. In order to assess the applied techniques in relation to traditional models, stream power-based and shear stress-based physical models were also applied in the studied case. The obtained results reveal that developed AI-based models using minimum number of dominant factors, give more accurate results than the other applied models. Nonetheless, it was revealed that k-fold test is a practical but high-cost technique for complete scanning of applied data and avoiding the over-fitting.
Tabares-Velasco, Paulo Cesar; Christensen, Craig; Bianchi, Marcus; Booten, Chuck
2012-07-01
Phase change materials (PCMs) represent a potential technology to reduce peak loads and HVAC energy consumption in buildings. There are few building energy simulation programs that have the capability to simulate PCM but their accuracy has not been completely tested. This report summarizes NREL efforts to develop diagnostic tests cases to obtain accurate energy simulations when PCMs are modeled in residential buildings.
Kostylev, Maxim; Wilson, David
2014-01-01
Lignocellulosic biomass is a potential source of renewable, low-carbon-footprint liquid fuels. Biomass recalcitrance and enzyme cost are key challenges associated with the large-scale production of cellulosic fuel. Kinetic modeling of enzymatic cellulose digestion has been complicated by the heterogeneous nature of the substrate and by the fact that a true steady state cannot be attained. We present a two-parameter kinetic model based on the Michaelis-Menten scheme (Michaelis L and Menten ML. (1913) Biochem Z 49:333–369), but with a time-dependent activity coefficient analogous to fractal-like kinetics formulated by Kopelman (Kopelman R. (1988) Science 241:1620–1626). We provide a mathematical derivation and experimental support to show that one of the parameters is a total activity coefficient and the other is an intrinsic constant that reflects the ability of the cellulases to overcome substrate recalcitrance. The model is applicable to individual cellulases and their mixtures at low-to-medium enzyme loads. Using biomass degrading enzymes from a cellulolytic bacterium Thermobifida fusca we show that the model can be used for mechanistic studies of enzymatic cellulose digestion. We also demonstrate that it applies to the crude supernatant of the widely studied cellulolytic fungus Trichoderma reesei and can thus be used to compare cellulases from different organisms. The two parameters may serve a similar role to Vmax, KM, and kcat in classical kinetics. A similar approach may be applicable to other enzymes with heterogeneous substrates and where a steady state is not achievable. PMID:23837567
Nguyen, Hung T.; Pabit, Suzette A.; Meisburger, Steve P.; Pollack, Lois; Case, David A.
2014-12-14
A new method is introduced to compute X-ray solution scattering profiles from atomic models of macromolecules. The three-dimensional version of the Reference Interaction Site Model (RISM) from liquid-state statistical mechanics is employed to compute the solvent distribution around the solute, including both water and ions. X-ray scattering profiles are computed from this distribution together with the solute geometry. We describe an efficient procedure for performing this calculation employing a Lebedev grid for the angular averaging. The intensity profiles (which involve no adjustable parameters) match experiment and molecular dynamics simulations up to wide angle for two proteins (lysozyme and myoglobin) in water, as well as the small-angle profiles for a dozen biomolecules taken from the BioIsis.net database. The RISM model is especially well-suited for studies of nucleic acids in salt solution. Use of fiber-diffraction models for the structure of duplex DNA in solution yields close agreement with the observed scattering profiles in both the small and wide angle scattering (SAXS and WAXS) regimes. In addition, computed profiles of anomalous SAXS signals (for Rb{sup +} and Sr{sup 2+}) emphasize the ionic contribution to scattering and are in reasonable agreement with experiment. In cases where an absolute calibration of the experimental data at q = 0 is available, one can extract a count of the excess number of waters and ions; computed values depend on the closure that is assumed in the solution of the Ornstein–Zernike equations, with results from the Kovalenko–Hirata closure being closest to experiment for the cases studied here.
Nguyen, Hung T; Pabit, Suzette A; Meisburger, Steve P; Pollack, Lois; Case, David A
2014-12-14
A new method is introduced to compute X-ray solution scattering profiles from atomic models of macromolecules. The three-dimensional version of the Reference Interaction Site Model (RISM) from liquid-state statistical mechanics is employed to compute the solvent distribution around the solute, including both water and ions. X-ray scattering profiles are computed from this distribution together with the solute geometry. We describe an efficient procedure for performing this calculation employing a Lebedev grid for the angular averaging. The intensity profiles (which involve no adjustable parameters) match experiment and molecular dynamics simulations up to wide angle for two proteins (lysozyme and myoglobin) in water, as well as the small-angle profiles for a dozen biomolecules taken from the BioIsis.net database. The RISM model is especially well-suited for studies of nucleic acids in salt solution. Use of fiber-diffraction models for the structure of duplex DNA in solution yields close agreement with the observed scattering profiles in both the small and wide angle scattering (SAXS and WAXS) regimes. In addition, computed profiles of anomalous SAXS signals (for Rb(+) and Sr(2+)) emphasize the ionic contribution to scattering and are in reasonable agreement with experiment. In cases where an absolute calibration of the experimental data at q = 0 is available, one can extract a count of the excess number of waters and ions; computed values depend on the closure that is assumed in the solution of the Ornstein-Zernike equations, with results from the Kovalenko-Hirata closure being closest to experiment for the cases studied here.
NASA Astrophysics Data System (ADS)
Nguyen, Hung T.; Pabit, Suzette A.; Meisburger, Steve P.; Pollack, Lois; Case, David A.
2014-12-01
A new method is introduced to compute X-ray solution scattering profiles from atomic models of macromolecules. The three-dimensional version of the Reference Interaction Site Model (RISM) from liquid-state statistical mechanics is employed to compute the solvent distribution around the solute, including both water and ions. X-ray scattering profiles are computed from this distribution together with the solute geometry. We describe an efficient procedure for performing this calculation employing a Lebedev grid for the angular averaging. The intensity profiles (which involve no adjustable parameters) match experiment and molecular dynamics simulations up to wide angle for two proteins (lysozyme and myoglobin) in water, as well as the small-angle profiles for a dozen biomolecules taken from the BioIsis.net database. The RISM model is especially well-suited for studies of nucleic acids in salt solution. Use of fiber-diffraction models for the structure of duplex DNA in solution yields close agreement with the observed scattering profiles in both the small and wide angle scattering (SAXS and WAXS) regimes. In addition, computed profiles of anomalous SAXS signals (for Rb+ and Sr2+) emphasize the ionic contribution to scattering and are in reasonable agreement with experiment. In cases where an absolute calibration of the experimental data at q = 0 is available, one can extract a count of the excess number of waters and ions; computed values depend on the closure that is assumed in the solution of the Ornstein-Zernike equations, with results from the Kovalenko-Hirata closure being closest to experiment for the cases studied here.
NASA Technical Reports Server (NTRS)
Laub, Bernard; Grinstead, Jay; Dyakonov, Artem; Venkatapathy, Ethiraj
2011-01-01
Though arc jet testing has been the proven method employed for development testing and certification of TPS and TPS instrumentation, the operational aspects of arc jets limit testing to selected, but constant, conditions. Flight, on the other hand, produces timevarying entry conditions in which the heat flux increases, peaks, and recedes as a vehicle descends through an atmosphere. As a result, we are unable to "test as we fly." Attempts to replicate the time-dependent aerothermal environment of atmospheric entry by varying the arc jet facility operating conditions during a test have proven to be difficult, expensive, and only partially successful. A promising alternative is to rotate the test model exposed to a constant-condition arc jet flow to yield a time-varying test condition at a point on a test article (Fig. 1). The model shape and rotation rate can be engineered so that the heat flux at a point on the model replicates the predicted profile for a particular point on a flight vehicle. This simple concept will enable, for example, calibration of the TPS sensors on the Mars Science Laboratory (MSL) aeroshell for anticipated flight environments.
Oliver-Rodríguez, B; Zafra-Gómez, A; Reis, M S; Duarte, B P M; Verge, C; de Ferrer, J A; Pérez-Pascual, M; Vílchez, J L
2015-11-01
In this paper, rigorous data and adequate models about linear alkylbenzene sulfonate (LAS) adsorption/desorption on agricultural soil are presented, contributing with a substantial improvement over available adsorption works. The kinetics of the adsorption/desorption phenomenon and the adsorption/desorption equilibrium isotherms were determined through batch studies for total LAS amount and also for each homologue series: C10, C11, C12 and C13. The proposed multiple pseudo-first order kinetic model provides the best fit to the kinetic data, indicating the presence of two adsorption/desorption processes in the general phenomenon. Equilibrium adsorption and desorption data have been properly fitted by a model consisting of a Langmuir plus quadratic term, which provides a good integrated description of the experimental data over a wide range of concentrations. At low concentrations, the Langmuir term explains the adsorption of LAS on soil sites which are highly selective of the n-alkyl groups and cover a very small fraction of the soil surface area, whereas the quadratic term describes adsorption on the much larger part of the soil surface and on LAS retained at moderate to high concentrations. Since adsorption/desorption phenomenon plays a major role in the LAS behavior in soils, relevant conclusions can be drawn from the obtained results. PMID:26070080
Oliver-Rodríguez, B; Zafra-Gómez, A; Reis, M S; Duarte, B P M; Verge, C; de Ferrer, J A; Pérez-Pascual, M; Vílchez, J L
2015-11-01
In this paper, rigorous data and adequate models about linear alkylbenzene sulfonate (LAS) adsorption/desorption on agricultural soil are presented, contributing with a substantial improvement over available adsorption works. The kinetics of the adsorption/desorption phenomenon and the adsorption/desorption equilibrium isotherms were determined through batch studies for total LAS amount and also for each homologue series: C10, C11, C12 and C13. The proposed multiple pseudo-first order kinetic model provides the best fit to the kinetic data, indicating the presence of two adsorption/desorption processes in the general phenomenon. Equilibrium adsorption and desorption data have been properly fitted by a model consisting of a Langmuir plus quadratic term, which provides a good integrated description of the experimental data over a wide range of concentrations. At low concentrations, the Langmuir term explains the adsorption of LAS on soil sites which are highly selective of the n-alkyl groups and cover a very small fraction of the soil surface area, whereas the quadratic term describes adsorption on the much larger part of the soil surface and on LAS retained at moderate to high concentrations. Since adsorption/desorption phenomenon plays a major role in the LAS behavior in soils, relevant conclusions can be drawn from the obtained results.
On predicting and modeling material failure under impact loading
Lewis, M.W.
1998-09-01
A method for predicting and modeling material failure in solids subjected to impact loading is outlined. The method uses classical void growth models of Gurson and Tvergaard in a material point method (MPM). Because of material softening, material stability is lost. At this point, the character of the governing partial differential equations changes, and localization occurs. This localization results in mesh dependence for many problems of interest. For many problems, predicting the occurrence of material failure and its extent is necessary. To enable this modeling, it is proposed that a discontinuity be introduced into the displacement field. By including a dissipation-based force-displacement relationship, the mesh dependence of energy dissipation can be avoided. Additionally, the material point method provides a means of allowing large deformations without mesh distortion or introduction of error through remapping.
Measurement and modeling of terahertz spectral signatures from layered material
NASA Astrophysics Data System (ADS)
Kniffin, G. P.; Schecklman, S.,; Chen, J.; Henry, S. C.; Zurk, L. M.; Pejcinovic, B.; Timchenko, A. I.
2010-04-01
Many materials such as drugs and explosives have characteristic spectral signatures in the terahertz (THz) band. These unique signatures hold great promise for potential detection utilizing THz radiation. While such spectral features are most easily observed in transmission,real life imaging systems will need to identify materials of interest from reflection measurements,often in non-ideal geometries. In this work we investigate the interference effects introduced by layered materials,whic h are commonly encountered in realistic sensing geometries. A model for reflection from a layer of material is presented,along with reflection measurements of single layers of sample material. Reflection measurements were made to compare the response of two materials; α-lactose monohydrate which has sharp absorption features,and polyethylene which does not. Finally,the model is inverted numerically to extract material parameters from the measured data as well as simulated reflection responses from the explosive C4.
ADVANCED ELECTRIC AND MAGNETIC MATERIAL MODELS FOR FDTD ELECTROMAGNETIC CODES
Poole, B R; Nelson, S D; Langdon, S
2005-05-05
The modeling of dielectric and magnetic materials in the time domain is required for pulse power applications, pulsed induction accelerators, and advanced transmission lines. For example, most induction accelerator modules require the use of magnetic materials to provide adequate Volt-sec during the acceleration pulse. These models require hysteresis and saturation to simulate the saturation wavefront in a multipulse environment. In high voltage transmission line applications such as shock or soliton lines the dielectric is operating in a highly nonlinear regime, which require nonlinear models. Simple 1-D models are developed for fast parameterization of transmission line structures. In the case of nonlinear dielectrics, a simple analytic model describing the permittivity in terms of electric field is used in a 3-D finite difference time domain code (FDTD). In the case of magnetic materials, both rate independent and rate dependent Hodgdon magnetic material models have been implemented into 3-D FDTD codes and 1-D codes.
NASA Astrophysics Data System (ADS)
Eissa, Y.; Blanc, P.; Wald, L.; Ghedira, H.
2015-12-01
Routine measurements of the beam irradiance at normal incidence include the irradiance originating from within the extent of the solar disc only (DNIS), whose angular extent is 0.266° ± 1.7 %, and from a larger circumsolar region, called the circumsolar normal irradiance (CSNI). This study investigates whether the spectral aerosol optical properties of the AERONET stations are sufficient for an accurate modelling of the monochromatic DNIS and CSNI under cloud-free conditions in a desert environment. The data from an AERONET station in Abu Dhabi, United Arab Emirates, and the collocated Sun and Aureole Measurement instrument which offers reference measurements of the monochromatic profile of solar radiance were exploited. Using the AERONET data both the radiative transfer models libRadtran and SMARTS offer an accurate estimate of the monochromatic DNIS, with a relative root mean square error (RMSE) of 6 % and a coefficient of determination greater than 0.96. The observed relative bias obtained with libRadtran is +2 %, while that obtained with SMARTS is -1 %. After testing two configurations in SMARTS and three in libRadtran for modelling the monochromatic CSNI, libRadtran exhibits the most accurate results when the AERONET aerosol phase function is presented as a two-term Henyey-Greenstein phase function. In this case libRadtran exhibited a relative RMSE and a bias of respectively 27 and -24 % and a coefficient of determination of 0.882. Therefore, AERONET data may very well be used to model the monochromatic DNIS and the monochromatic CSNI. The results are promising and pave the way towards reporting the contribution of the broadband circumsolar irradiance to standard measurements of the beam irradiance.
Gusenleitner, Daniel; Auerbach, Scott S.; Melia, Tisha; Gómez, Harold F.; Sherr, David H.; Monti, Stefano
2014-01-01
Background Despite an overall decrease in incidence of and mortality from cancer, about 40% of Americans will be diagnosed with the disease in their lifetime, and around 20% will die of it. Current approaches to test carcinogenic chemicals adopt the 2-year rodent bioassay, which is costly and time-consuming. As a result, fewer than 2% of the chemicals on the market have actually been tested. However, evidence accumulated to date suggests that gene expression profiles from model organisms exposed to chemical compounds reflect underlying mechanisms of action, and that these toxicogenomic models could be used in the prediction of chemical carcinogenicity. Results In this study, we used a rat-based microarray dataset from the NTP DrugMatrix Database to test the ability of toxicogenomics to model carcinogenicity. We analyzed 1,221 gene-expression profiles obtained from rats treated with 127 well-characterized compounds, including genotoxic and non-genotoxic carcinogens. We built a classifier that predicts a chemical's carcinogenic potential with an AUC of 0.78, and validated it on an independent dataset from the Japanese Toxicogenomics Project consisting of 2,065 profiles from 72 compounds. Finally, we identified differentially expressed genes associated with chemical carcinogenesis, and developed novel data-driven approaches for the molecular characterization of the response to chemical stressors. Conclusion Here, we validate a toxicogenomic approach to predict carcinogenicity and provide strong evidence that, with a larger set of compounds, we should be able to improve the sensitivity and specificity of the predictions. We found that the prediction of carcinogenicity is tissue-dependent and that the results also confirm and expand upon previous studies implicating DNA damage, the peroxisome proliferator-activated receptor, the aryl hydrocarbon receptor, and regenerative pathology in the response to carcinogen exposure. PMID:25058030
Ishida, Toyokazu
2008-09-17
To further understand the catalytic role of the protein environment in the enzymatic process, the author has analyzed the reaction mechanism of the Claisen rearrangement of Bacillus subtilis chorismate mutase (BsCM). By introducing a new computational strategy that combines all-electron QM calculations with ab initio QM/MM modelings, it was possible to simulate the molecular interactions between the substrate and the protein environment. The electrostatic nature of the transition state stabilization was characterized by performing all-electron QM calculations based on the fragment molecular orbital technique for the entire enzyme.
Numerical Modeling for Combustion of Thermoplastic Materials in Microgravity
NASA Technical Reports Server (NTRS)
Butler, Kathryn M.
1997-01-01
A time-dependent, three-dimensional model is under development to predict the temperature field, burning rate, and bubble bursting characteristics of burning thermoplastic materials in microgravity. Model results will be compared with experiments performed under microgravity and normal gravity conditions. The model will then be used to study the effects of variations in material properties and combustion conditions on burning rate and combustion behavior.
User-Defined Material Model for Progressive Failure Analysis
NASA Technical Reports Server (NTRS)
Knight, Norman F. Jr.; Reeder, James R. (Technical Monitor)
2006-01-01
An overview of different types of composite material system architectures and a brief review of progressive failure material modeling methods used for structural analysis including failure initiation and material degradation are presented. Different failure initiation criteria and material degradation models are described that define progressive failure formulations. These progressive failure formulations are implemented in a user-defined material model (or UMAT) for use with the ABAQUS/Standard1 nonlinear finite element analysis tool. The failure initiation criteria include the maximum stress criteria, maximum strain criteria, the Tsai-Wu failure polynomial, and the Hashin criteria. The material degradation model is based on the ply-discounting approach where the local material constitutive coefficients are degraded. Applications and extensions of the progressive failure analysis material model address two-dimensional plate and shell finite elements and three-dimensional solid finite elements. Implementation details and use of the UMAT subroutine are described in the present paper. Parametric studies for composite structures are discussed to illustrate the features of the progressive failure modeling methods that have been implemented.
Modeling and characterization of recompressed damaged materials
Becker, R; Cazamias, J U; Kalantar, D H; LeBlanc, M M; Springer, H K
2004-02-11
Experiments have been performed to explore conditions under which spall damage is recompressed with the ultimate goal of developing a predictive model. Spall is introduced through traditional gas gun techniques or with laser ablation. Recompression techniques producing a uniaxial stress state, such as a Hopkinson bar, do not create sufficient confinement to close the porosity. Higher stress triaxialities achieved through a gas gun or laser recompression can close the spall. Characterization of the recompressed samples by optical metallography and electron microscopy reveal a narrow, highly deformed process zone. At the higher pressures achieved in the gas gun, little evidence of spall remains other than differentially etched features in the optical micrographs. With the very high strain rates achieved with laser techniques there is jetting from voids and other signs of turbulent metal flow. Simulations of spall and recompression on micromechanical models containing a single void suggest that it might be possible to represent the recompression using models similar to those employed for void growth. Calculations using multiple, randomly distributed voids are needed to determine if such models will yield the proper behavior for more realistic microstructures.
Thinking Skills: Meanings, Models, and Materials.
ERIC Educational Resources Information Center
Presseisen, Barbara Z.
In order for educators to plan for thinking skills in the curriculum, what is meant by thinking must first be determined. Drawing from current research, this report provides working definitions of thinking skills and practical models to explain the working relationships among different levels and different kinds of thought processes. These…
A new expression of Ns versus Ef to an accurate control charge model for AlGaAs/GaAs
NASA Astrophysics Data System (ADS)
Bouneb, I.; Kerrour, F.
2016-03-01
Semi-conductor components become the privileged support of information and communication, particularly appreciation to the development of the internet. Today, MOS transistors on silicon dominate largely the semi-conductors market, however the diminution of transistors grid length is not enough to enhance the performances and respect Moore law. Particularly, for broadband telecommunications systems, where faster components are required. For this reason, alternative structures proposed like hetero structures IV-IV or III-V [1] have been.The most effective components in this area (High Electron Mobility Transistor: HEMT) on IIIV substrate. This work investigates an approach for contributing to the development of a numerical model based on physical and numerical modelling of the potential at heterostructure in AlGaAs/GaAs interface. We have developed calculation using projective methods allowed the Hamiltonian integration using Green functions in Schrodinger equation, for a rigorous resolution “self coherent” with Poisson equation. A simple analytical approach for charge-control in quantum well region of an AlGaAs/GaAs HEMT structure was presented. A charge-control equation, accounting for a variable average distance of the 2-DEG from the interface was introduced. Our approach which have aim to obtain ns-Vg characteristics is mainly based on: A new linear expression of Fermi-level variation with two-dimensional electron gas density in high electron mobility and also is mainly based on the notion of effective doping and a new expression of AEc
Safaei, B; Naseradinmousavi, P; Rahmani, A
2016-04-01
In the present paper, an analytical solution based on a molecular mechanics model is developed to evaluate the elastic critical axial buckling strain of chiral multi-walled carbon nanotubes (MWCNTs). To this end, the total potential energy of the system is calculated with the consideration of the both bond stretching and bond angular variations. Density functional theory (DFT) in the form of generalized gradient approximation (GGA) is implemented to evaluate force constants used in the molecular mechanics model. After that, based on the principle of molecular mechanics, explicit expressions are proposed to obtain elastic surface Young's modulus and Poisson's ratio of the single-walled carbon nanotubes corresponding to different types of chirality. Selected numerical results are presented to indicate the influence of the type of chirality, tube diameter, and number of tube walls in detailed. An excellent agreement is found between the present numerical results and those found in the literature which confirms the validity as well as the accuracy of the present closed-form solution. It is found that the value of critical axial buckling strain exhibit significant dependency on the type of chirality and number of tube walls.
Xiao, Li; Wang, Changhao; Ye, Xiang; Luo, Ray
2016-08-25
Continuum solvation modeling based upon the Poisson-Boltzmann equation (PBE) is widely used in structural and functional analysis of biomolecules. In this work, we propose a charge-central interpretation of the full nonlinear PBE electrostatic interactions. The validity of the charge-central view or simply charge view, as formulated as a vacuum Poisson equation with effective charges, was first demonstrated by reproducing both electrostatic potentials and energies from the original solvated full nonlinear PBE. There are at least two benefits when the charge-central framework is applied. First the convergence analyses show that the use of polarization charges allows a much faster converging numerical procedure for electrostatic energy and forces calculation for the full nonlinear PBE. Second, the formulation of the solvated electrostatic interactions as effective charges in vacuum allows scalable algorithms to be deployed for large biomolecular systems. Here, we exploited the charge-view interpretation and developed a particle-particle particle-mesh (P3M) strategy for the full nonlinear PBE systems. We also studied the accuracy and convergence of solvation forces with the charge-view and the P3M methods. It is interesting to note that the convergence of both the charge-view and the P3M methods is more rapid than the original full nonlinear PBE method. Given the developments and validations documented here, we are working to adapt the P3M treatment of the full nonlinear PBE model to molecular dynamics simulations.
Stochastic Modeling of Radioactive Material Releases
Andrus, Jason; Pope, Chad
2015-09-01
Nonreactor nuclear facilities operated under the approval authority of the U.S. Department of Energy use unmitigated hazard evaluations to determine if potential radiological doses associated with design basis events challenge or exceed dose evaluation guidelines. Unmitigated design basis events that sufficiently challenge dose evaluation guidelines or exceed the guidelines for members of the public or workers, merit selection of safety structures, systems, or components or other controls to prevent or mitigate the hazard. Idaho State University, in collaboration with Idaho National Laboratory, has developed a portable and simple to use software application called SODA (Stochastic Objective Decision-Aide) that stochastically calculates the radiation dose associated with hypothetical radiological material release scenarios. Rather than producing a point estimate of the dose, SODA produces a dose distribution result to allow a deeper understanding of the dose potential. SODA allows users to select the distribution type and parameter values for all of the input variables used to perform the dose calculation. SODA then randomly samples each distribution input variable and calculates the overall resulting dose distribution. In cases where an input variable distribution is unknown, a traditional single point value can be used. SODA was developed using the MATLAB coding framework. The software application has a graphical user input. SODA can be installed on both Windows and Mac computers and does not require MATLAB to function. SODA provides improved risk understanding leading to better informed decision making associated with establishing nuclear facility material-at-risk limits and safety structure, system, or component selection. It is important to note that SODA does not replace or compete with codes such as MACCS or RSAC, rather it is viewed as an easy to use supplemental tool to help improve risk understanding and support better informed decisions. The work was
Material parameter computation for multi-layered vocal fold models.
Schmidt, Bastian; Stingl, Michael; Leugering, Günter; Berry, David A; Döllinger, Michael
2011-04-01
Today, the prevention and treatment of voice disorders is an ever-increasing health concern. Since many occupations rely on verbal communication, vocal health is necessary just to maintain one's livelihood. Commonly applied models to study vocal fold vibrations and air flow distributions are self sustained physical models of the larynx composed of artificial silicone vocal folds. Choosing appropriate mechanical parameters for these vocal fold models while considering simplifications due to manufacturing restrictions is difficult but crucial for achieving realistic behavior. In the present work, a combination of experimental and numerical approaches to compute material parameters for synthetic vocal fold models is presented. The material parameters are derived from deformation behaviors of excised human larynges. The resulting deformations are used as reference displacements for a tracking functional to be optimized. Material optimization was applied to three-dimensional vocal fold models based on isotropic and transverse-isotropic material laws, considering both a layered model with homogeneous material properties on each layer and an inhomogeneous model. The best results exhibited a transversal-isotropic inhomogeneous (i.e., not producible) model. For the homogeneous model (three layers), the transversal-isotropic material parameters were also computed for each layer yielding deformations similar to the measured human vocal fold deformations.
NASA Astrophysics Data System (ADS)
Tao, Liang; Xinzhang, Jia; Junfeng, Chen
2009-11-01
Techniques for constructing metamodels of device parameters at BSIM3v3 level accuracy are presented to improve knowledge-based circuit sizing optimization. Based on the analysis of the prediction error of analytical performance expressions, operating point driven (OPD) metamodels of MOSFETs are introduced to capture the circuit's characteristics precisely. In the algorithm of metamodel construction, radial basis functions are adopted to interpolate the scattered multivariate data obtained from a well tailored data sampling scheme designed for MOSFETs. The OPD metamodels can be used to automatically bias the circuit at a specific DC operating point. Analytical-based performance expressions composed by the OPD metamodels show obvious improvement for most small-signal performances compared with simulation-based models. Both operating-point variables and transistor dimensions can be optimized in our nesting-loop optimization formulation to maximize design flexibility. The method is successfully applied to a low-voltage low-power amplifier.
Multiscale Modeling of Advanced Materials for Damage Prediction and Structural Health Monitoring
NASA Astrophysics Data System (ADS)
Borkowski, Luke
geometric variability in polymer matrix composites, and provide an accurate and computational efficient modeling scheme for simulating guided wave excitation, propagation, interaction with damage, and sensing in a range of materials. The methodologies presented in this research represent substantial progress toward the development of an accurate and generalized virtual SHM framework.
Myint, P. C.; Hao, Y.; Firoozabadi, A.
2015-03-27
Thermodynamic property calculations of mixtures containing carbon dioxide (CO_{2}) and water, including brines, are essential in theoretical models of many natural and industrial processes. The properties of greatest practical interest are density, solubility, and enthalpy. Many models for density and solubility calculations have been presented in the literature, but there exists only one study, by Spycher and Pruess, that has compared theoretical molar enthalpy predictions with experimental data [1]. In this report, we recommend two different models for enthalpy calculations: the CPA equation of state by Li and Firoozabadi [2], and the CO_{2} activity coefficient model by Duan and Sun [3]. We show that the CPA equation of state, which has been demonstrated to provide good agreement with density and solubility data, also accurately calculates molar enthalpies of pure CO_{2}, pure water, and both CO_{2}-rich and aqueous (H_{2}O-rich) mixtures of the two species. It is applicable to a wider range of conditions than the Spycher and Pruess model. In aqueous sodium chloride (NaCl) mixtures, we show that Duan and Sun’s model yields accurate results for the partial molar enthalpy of CO_{2}. It can be combined with another model for the brine enthalpy to calculate the molar enthalpy of H_{2}O-CO_{2}-NaCl mixtures. We conclude by explaining how the CPA equation of state may be modified to further improve agreement with experiments. This generalized CPA is the basis of our future work on this topic.
Contaminant leaching model for dredged material disposal facilities
Schroeder, P.R.; Aziz, N.M.
1999-09-01
This paper describes the hydrologic evaluation of leachate production and quality model, a screening-level tool to simulate contaminant leaching from a confined disposal facility (CDF) for dredged material. The model combines hydraulics, hydrology, and equilibrium partitioning, using site-specific design specifications, weather data, and equilibrium partitioning coefficients from the literature or from sequential batch or column leach tests of dredged material. The hydraulics and hydrology are modeled using Version 3 of the hydrologic evaluation of landfill performance model. The equilibrium partitioning model includes provisions for estuarine sediments that have variable distribution coefficients resulting from saltwater washout. Model output includes contaminant concentrations in the CDF profile, contaminant concentration and mass releases through the bottom of the CDF, and contaminant concentrations and masses captured by leachate collection systems. The purpose of the model is to provide sound information for evaluating the potential leachate impacts on ground water at dredged material CDFs and the effectiveness of leachate control measures.
Haiduke, Roberto L A; De Macedo, Luiz G M; Da Silva, Albérico B F
2005-07-15
An accurate relativistic universal Gaussian basis set (RUGBS) from H through No without variational prolapse has been developed by employing the Generator Coordinate Dirac-Fock (GCDF) method. The behavior of our RUGBS was tested with two nuclear models: (1) the finite nucleus of uniform proton-charge distribution, and (2) the finite nucleus with a Gaussian proton-charge distribution. The largest error between our Dirac-Fock-Coulomb total energy values and those calculated numerically is 8.8 mHartree for the No atom.
Haiduke, Roberto L A; De Macedo, Luiz G M; Da Silva, Albérico B F
2005-07-15
An accurate relativistic universal Gaussian basis set (RUGBS) from H through No without variational prolapse has been developed by employing the Generator Coordinate Dirac-Fock (GCDF) method. The behavior of our RUGBS was tested with two nuclear models: (1) the finite nucleus of uniform proton-charge distribution, and (2) the finite nucleus with a Gaussian proton-charge distribution. The largest error between our Dirac-Fock-Coulomb total energy values and those calculated numerically is 8.8 mHartree for the No atom. PMID:15841472
NASA Astrophysics Data System (ADS)
Blanc, Émilie; Komatitsch, Dimitri; Chaljub, Emmanuel; Lombard, Bruno; Xie, Zhinan
2016-04-01
This paper concerns the numerical modelling of time-domain mechanical waves in viscoelastic media based on a generalized Zener model. To do so, classically in the literature relaxation mechanisms are introduced, resulting in a set of the so-called memory variables and thus in large computational arrays that need to be stored. A challenge is thus to accurately mimic a given attenuation law using a minimal set of relaxation mechanisms. For this purpose, we replace the classical linear approach of Emmerich & Korn with a nonlinear optimization approach with constraints of positivity. We show that this technique is more accurate than the linear approach. Moreover, it ensures that physically meaningful relaxation times that always honour the constraint of decay of total energy with time are obtained. As a result, these relaxation times can always be used in a stable way in a modelling algorithm, even in the case of very strong attenuation for which the classical linear approach may provide some negative and thus unusable coefficients.
London, Nir; Ambroggio, Xavier
2014-02-01
Computational protein design efforts aim to create novel proteins and functions in an automated manner and, in the process, these efforts shed light on the factors shaping natural proteins. The focus of these efforts has progressed from the interior of proteins to their surface and the design of functions, such as binding or catalysis. Here we examine progress in the development of robust methods for the computational design of non-natural interactions between proteins and molecular targets such as other proteins or small molecules. This problem is referred to as the de novo computational design of interactions. Recent successful efforts in de novo enzyme design and the de novo design of protein-protein interactions open a path towards solving this problem. We examine the common themes in these efforts, and review recent studies aimed at understanding the nature of successes and failures in the de novo computational design of interactions. While several approaches culminated in success, the use of a well-defined structural model for a specific binding interaction in particular has emerged as a key strategy for a successful design, and is therefore reviewed with special consideration.
A statistical model of ChIA-PET data for accurate detection of chromatin 3D interactions
Paulsen, Jonas; Rødland, Einar A.; Holden, Lars; Holden, Marit; Hovig, Eivind
2014-01-01
Identification of three-dimensional (3D) interactions between regulatory elements across the genome is crucial to unravel the complex regulatory machinery that orchestrates proliferation and differentiation of cells. ChIA-PET is a novel method to identify such interactions, where physical contacts between regions bound by a specific protein are quantified using next-generation sequencing. However, determining the significance of the observed interaction frequencies in such datasets is challenging, and few methods have been proposed. Despite the fact that regions that are close in linear genomic distance have a much higher tendency to interact by chance, no methods to date are capable of taking such dependency into account. Here, we propose a statistical model taking into account the genomic distance relationship, as well as the general propensity of anchors to be involved in contacts overall. Using both real and simulated data, we show that the previously proposed statistical test, based on Fisher's exact test, leads to invalid results when data are dependent on genomic distance. We also evaluate our method on previously validated cell-line specific and constitutive 3D interactions, and show that relevant interactions are significant, while avoiding over-estimating the significance of short nearby interactions. PMID:25114054
Dall'Ora, M.; Botticella, M. T.; Della Valle, M.; Pumo, M. L.; Zampieri, L.; Tomasella, L.; Cappellaro, E.; Benetti, S.; Pignata, G.; Bufano, F.; Bayless, A. J.; Pritchard, T. A.; Taubenberger, S.; Benitez, S.; Kotak, R.; Inserra, C.; Fraser, M.; Elias-Rosa, N.; Haislip, J. B.; Harutyunyan, A.; and others
2014-06-01
We present an extensive optical and near-infrared photometric and spectroscopic campaign of the Type IIP supernova SN 2012aw. The data set densely covers the evolution of SN 2012aw shortly after the explosion through the end of the photospheric phase, with two additional photometric observations collected during the nebular phase, to fit the radioactive tail and estimate the {sup 56}Ni mass. Also included in our analysis is the previously published Swift UV data, therefore providing a complete view of the ultraviolet-optical-infrared evolution of the photospheric phase. On the basis of our data set, we estimate all the relevant physical parameters of SN 2012aw with our radiation-hydrodynamics code: envelope mass M {sub env} ∼ 20 M {sub ☉}, progenitor radius R ∼ 3 × 10{sup 13} cm (∼430 R {sub ☉}), explosion energy E ∼ 1.5 foe, and initial {sup 56}Ni mass ∼0.06 M {sub ☉}. These mass and radius values are reasonably well supported by independent evolutionary models of the progenitor, and may suggest a progenitor mass higher than the observational limit of 16.5 ± 1.5 M {sub ☉} of the Type IIP events.
Soltanian, Mohamad Reza; Amooie, Mohammad Amin; Cole, David R.; Graham, David E.; Hosseini, Seyyed Abolfazl; Hovorka, Susan; Pfiffner, Susan M.; Phelps, Tommy Joe; Moortgat, Joachim
2016-10-11
In this study, a field-scale carbon dioxide (CO2) injection pilot project was conducted as part of the Southeast Regional Sequestration Partnership (SECARB) at Cranfield, Mississippi. We present higher-order finite element simulations of the compositional two-phase CO2-brine flow and transport during the experiment. High- resolution static models of the formation geology in the Detailed Area Study (DAS) located below the oil- water contact (brine saturated) are used to capture the impact of connected flow paths on breakthrough times in two observation wells. Phase behavior is described by the cubic-plus-association (CPA) equation of state, which takes into account the polar nature ofmore » water molecules. Parameter studies are performed to investigate the importance of Fickian diffusion, permeability heterogeneity, relative permeabilities, and capillarity. Simulation results for the pressure response in the injection well and the CO2 breakthrough times at the observation wells show good agreement with the field data. For the high injection rates and short duration of the experiment, diffusion is relatively unimportant (high P clet numbers), while relative permeabilities have a profound impact on the pressure response. High-permeability pathways, created by fluvial deposits, strongly affect the CO2 transport and highlight the importance of properly characterizing the formation heterogeneity in future carbon sequestration projects.« less
Zheng, Yefeng; Tek, Huseyin; Funka-Lea, Gareth
2013-01-01
Various methods have been proposed to extract coronary artery centerlines from computed tomography angiography (CTA) data. Almost all previous approaches are data-driven, which try to trace a centerline from an automatically detected or manually specified coronary ostium. No or little high level prior information is used; therefore, the centerline tracing procedure may terminate early at a severe occlusion or an anatomically inconsistent centerline course may be generated. Though the connectivity of coronary arteries exhibits large variations, the position of major coronary arteries relative to the heart chambers is quite stable. In this work, we propose to exploit the automatically segmented chambers to 1) predict the initial position of the major coronary centerlines and 2) define a vessel-specific region-of-interest (ROI) to constrain the following centerline refinement. The proposed prior constraints have been integrated into a model-driven algorithm for the extraction of three major coronary centerlines, namely the left anterior descending artery (LAD), left circumflex artery (LCX), and right coronary artery (RCA). After extracting the major coronary arteries, the side branches are traced using a data-driven approach to handle large anatomical variations in side branches. Experiments on the public Rotterdam coronary CTA database demonstrate the robustness and accuracy of the proposed method. We achieve the best average ranking on overlap metrics among automatic methods and our accuracy metric outperforms all other 22 methods (including both automatic and semi-automatic methods). PMID:24505746
Modeling the dynamic crush of impact mitigating materials
Logan, R.W.; McMichael, L.D.
1995-05-12
Crushable materials are commonly utilized in the design of structural components to absorb energy and mitigate shock during the dynamic impact of a complex structure, such as an automobile chassis or drum-type shipping container. The development and application of several finite-element material models which have been developed at various times at LLNL for DYNA3D will be discussed. Between the models, they are able to account for several of the predominant mechanisms which typically influence the dynamic mechanical behavior of crushable materials. One issue we addressed was that no single existing model would account for the entire gambit of constitutive features which are important for crushable materials. Thus, we describe the implementation and use of an additional material model which attempts to provide a more comprehensive model of the mechanics of crushable material behavior. This model combines features of the pre-existing DYNA models and incorporates some new features as well in an invariant large-strain formulation. In addition to examining the behavior of a unit cell in uniaxial compression, two cases were chosen to evaluate the capabilities and accuracy of the various material models in DYNA. In the first case, a model for foam filled box beams was developed and compared to test data from a 4-point bend test. The model was subsequently used to study its effectiveness in energy absorption in an aluminum extrusion, spaceframe, vehicle chassis. The second case examined the response of the AT-400A shipping container and the performance of the overpack material during accident environments selected from 10CFR71 and IAEA regulations.
Modeling the dynamic crush of impact mitigating materials
NASA Astrophysics Data System (ADS)
Logan, R. W.; McMichael, L. D.
1995-05-01
Crushable materials are commonly utilized in the design of structural components to absorb energy and mitigate shock during the dynamic impact of a complex structure, such as an automobile chassis or drum-type shipping container. The development and application of several finite-element material models which have been developed at various times at LLNL for DYNA3D are discussed. Between the models, they are able to account for several of the predominant mechanisms which typically influence the dynamic mechanical behavior of crushable materials. One issue we addressed was that no single existing model would account for the entire gambit of constitutive features which are important for crushable materials. Thus, we describe the implementation and use of an additional material model which attempts to provide a more comprehensive model of the mechanics of crushable material behavior. This model combines features of the pre-existing DYNA models and incorporates some new features as well in an invariant large-strain formulation. In addition to examining the behavior of a unit cell in uniaxial compression, two cases were chosen to evaluate the capabilities and accuracy of the various material models in DYNA. In the first case, a model for foam filled box beams was developed and compared to test data from a four-point bend test. The model was subsequently used to study its effectiveness in energy absorption in an aluminum extrusion, spaceframe, vehicle chassis. The second case examined the response of the AT-400A shipping container and the performance of the overpack material during accident environments selected from 10CFR71 and IAEA regulations.
Shock Propagation Modeling in Heterogeneous Materials
NASA Astrophysics Data System (ADS)
Haill, Thomas
2013-06-01
Shock compression of foams is an intriguing research area that challenges our abilities to model experiments using computer simulations that span 9 orders of magnitude in spatial scales from the atomistic scale through the mesoscale and up to the continuum levels. Experiments test shock compression of dense polymers, polymer foams, and high-Z doped foams. Random distributions of polymer fibers, variations in pore size, and non-uniformities in the bulk properties of the foam (such as mean density) lead to spread in the experimental data. Adding dopants to foams introduces new complexities and the effect of the distribution and sizes of dopant particles must be characterized and understood. Therefore we turn to computer simulation to illumine the intricacies of the experiments that cannot be directly measured. This paper overviews of our range of methods to model pure and platinum-doped poly-methyl-pentene (PMP) foams. At the nanometer scale, hydrodynamic simulations compare favorably to classical molecular dynamics (MD) simulations of porous foams, verifying models of foam vaporization under strong shock conditions. Inhomogeneous mesoscale and homogenized continuum simulations present contrasting pictures of shocked foams. Mesoscale simulations at the micron scale have diffuse shock widths that depend upon the pore size, and post-shock vorticity results in fluctuations about the mean post-shock state and lower mean pressures and temperatures. Homogenized simulations, in the limit of zero pore size, have narrow shock widths, steady post-shock states, and higher mean pressures and temperature that compare favorably with 1D analysis of experiments. We reconcile the contrasting mesoscale and continuum views using theoretical turbulent corrections to the Hugoniot jump condition to show a consistent picture of shocked foams over 9 orders of spatial scale. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned
Process modelling for materials preparation experiments
NASA Technical Reports Server (NTRS)
Rosenberger, Franz; Alexander, J. Iwan D.
1993-01-01
The main goals of the research under this grant consist of the development of mathematical tools and measurement of transport properties necessary for high fidelity modeling of crystal growth from the melt and solution, in particular, for the Bridgman-Stockbarger growth of mercury cadmium telluride (MCT) and the solution growth of triglycine sulphate (TGS). Of the tasks described in detail in the original proposal, two remain to be worked on: (1) development of a spectral code for moving boundary problems; and (2) diffusivity measurements on concentrated and supersaturated TGS solutions. Progress made during this seventh half-year period is reported.
Process modelling for materials preparation experiments
NASA Technical Reports Server (NTRS)
Rosenberger, Franz; Alexander, J. Iwan D.
1993-01-01
The main goals of the research consist of the development of mathematical tools and measurement of transport properties necessary for high fidelity modeling of crystal growth from the melt and solution, in particular for the Bridgman-Stockbarger growth of mercury cadmium telluride (MCT) and the solution growth of triglycine sulphate (TGS). Of the tasks described in detail in the original proposal, two remain to be worked on: development of a spectral code for moving boundary problems, and diffusivity measurements on concentrated and supersaturated TGS solutions. During this eighth half-year period, good progress was made on these tasks.