The properties of residual water molecules in ionic liquids: a comparison between direct and inverse Kirkwood-Buff approaches.

PubMed

Kobayashi, Takeshi; Reid, Joshua E S J; Shimizu, Seishi; Fyta, Maria; Smiatek, Jens

2017-07-26

We study the properties of residual water molecules at different mole fractions in dialkylimidazolium based ionic liquids (ILs), namely 1-ethyl-3-methylimidazolium tetrafluoroborate (EMIM/BF 4 ) and 1-butyl-3-methylimidazolium tetrafluoroborate (BMIM/BF 4 ) by means of atomistic molecular dynamics (MD) simulations. The corresponding Kirkwood-Buff (KB) integrals for the water-ion and ion-ion correlation behavior are calculated by a direct evaluation of the radial distribution functions. The outcomes are compared to the corresponding KB integrals derived by an inverse approach based on experimental data. Our results reveal a quantitative agreement between both approaches, which paves a way towards a more reliable comparison between simulation and experimental results. The simulation outcomes further highlight that water even at intermediate mole fractions has a negligible influence on the ion distribution in the solution. More detailed analysis on the local/bulk partition coefficients and the partial structure factors reveal that water molecules at low mole fractions mainly remain in the monomeric state. A non-linear increase of higher order water clusters can be found at larger water concentrations. For both ILs, a more pronounced water coordination around the cations when compared to the anions can be observed, which points out that the IL cations are mainly responsible for water pairing mechanisms. Our simulations thus provide detailed insights in the properties of dialkylimidazolium based ILs and their effects on water binding.

Effect of irradiation on mechanical properties of symmetrical grain boundaries investigated by atomic simulations

NASA Astrophysics Data System (ADS)

Wang, X. Y.; Gao, N.; Setyawan, W.; Xu, B.; Liu, W.; Wang, Z. G.

2017-08-01

Tensile response of irradiated symmetric grain boundaries to the externally applied strain has been studied using atomic simulation methods. The absorption of irradiation induced defects by grain boundaries has been confirmed to degrade the mechanical properties of grain boundaries through the change of its undertaken deformation mechanism. Atomic rearrangement, the formations of a stress accumulation region and vacancy-rich zone and the nucleation and movement of dislocations under stress effect have been observed after the displacement cascades in grain boundaries, which are considered as main reasons to induce above degradation. These results suggest the necessity of considering both trapping efficiency to defects and the mechanical property change of irradiated grain boundaries for further development of radiation resistant materials.

Collisional fragmentation of asteroids and its implication on the physical properties of Near-Earth Objects

NASA Astrophysics Data System (ADS)

Michel, P.

Collisions are at the origin of catastrophic disruptions in the asteroid Main Belt. This is witnessed by the observation of asteroid families, each composed of asteroids which originated from a single parent body, broken-up by a collision with another asteroid. Understanding the collisional process and its outcome properties is not only necessary in order to study the collisional evolution of small body population or the planetary formation, it is also strongly required in the context of mitigation strategies aimed at deviating a threatening asteroid. In the last three years, for the first time we have successfully performed numerical simulations of high speed collisions between small bodies which account for the production of gravitationally reaccumulated bodies. More precisely, we have developped a procedure which divides the process into two phases. Using a 3D SPH hydrocode, the fragmentation of the solid target through crack propagation is first computed. Then the simulation of the gravitational evolution and possible piecewise reaccumulation of the parent body is performed using the parallel N-body code pkdgrav. Our first simulations using monolithic parent bodies have succeeded in reproducing fundamental properties of some well-identified asteroid families, showing that gravitational re-accumulations following disruptive collisions are the key process accounting for the existence of asteroid families. Then, we have investigated the effect of the internal structure of the parent body on the outcome properties. We have thus shown that family parent bodies are likely to have already been pre-shattered by small impacts before being disrupted by a major event. We then suggested that the most likely internal structure of large asteroids in the main belt is not monolithic but rather composed of macroscopic fractures and voids. We will make a review of these simulations in three different impact regimes, from highly catastrophic to barely disruptive. In particular we will show the sensitivity of the resulting family characteristics upon the internal structure of the parent body. According to our current understanding, most NEOs are certainly fragments of larger asteroids of the Main Belt, injected either directly or by diffusion into main resonances that transported them to Earth-crossing orbits. According to our simulations, most NEOs with diameter larger than several hundreds of meters should then correspond to gravitational aggregates. Given the crucial role of the internal structure on the impact outcome, this has important implications in the development of efficient mitigation strategies.

Chaotic behaviour of Zeeman machines at introductory course of mechanics

NASA Astrophysics Data System (ADS)

Nagy, Péter; Tasnádi, Péter

2016-05-01

Investigation of chaotic motions and cooperative systems offers a magnificent opportunity to involve modern physics into the basic course of mechanics taught to engineering students. In the present paper it will be demonstrated that Zeeman Machine can be a versatile and motivating tool for students to get introductory knowledge about chaotic motion via interactive simulations. It works in a relatively simple way and its properties can be understood very easily. Since the machine can be built easily and the simulation of its movement is also simple the experimental investigation and the theoretical description can be connected intuitively. Although Zeeman Machine is known mainly for its quasi-static and catastrophic behaviour, its dynamic properties are also of interest with its typical chaotic features. By means of a periodically driven Zeeman Machine a wide range of chaotic properties of the simple systems can be demonstrated such as bifurcation diagrams, chaotic attractors, transient chaos and so on. The main goal of this paper is the presentation of an interactive learning material for teaching the basic features of the chaotic systems through the investigation of the Zeeman Machine.

The Simulation of Precipitation Evolutions and Mechanical Properties in Friction Stir Welding with Post-Weld Heat Treatments

NASA Astrophysics Data System (ADS)

Zhang, Z.; Wan, Z. Y.; Lindgren, L.-E.; Tan, Z. J.; Zhou, X.

2017-12-01

A finite element model of friction stir welding capable of re-meshing is used to simulate the temperature variations. Re-meshing of the finite element model is used to maintain a fine mesh resolving the gradients of the solution. The Kampmann-Wagner numerical model for precipitation is then used to study the relation between friction stir welds with post-weld heat treatment (PWHT) and the changes in mechanical properties. Results indicate that the PWHT holding time and PWHT holding temperature need to be optimally designed to obtain FSW with better mechanical properties. Higher precipitate number with lower precipitate sizes gives higher strength in the stirring zone after PWHT. The coarsening of precipitates in HAZ are the main reason to hinder the improvement of mechanical property when PWHT is used.

Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems

NASA Astrophysics Data System (ADS)

Andrade, Xavier; Strubbe, David; De Giovannini, Umberto; Larsen, Ask Hjorth; Oliveira, Micael J. T.; Alberdi-Rodriguez, Joseba; Varas, Alejandro; Theophilou, Iris; Helbig, Nicole; Verstraete, Matthieu J.; Stella, Lorenzo; Nogueira, Fernando; Aspuru-Guzik, Alán; Castro, Alberto; Marques, Miguel A. L.; Rubio, Angel

Real-space grids are a powerful alternative for the simulation of electronic systems. One of the main advantages of the approach is the flexibility and simplicity of working directly in real space where the different fields are discretized on a grid, combined with competitive numerical performance and great potential for parallelization. These properties constitute a great advantage at the time of implementing and testing new physical models. Based on our experience with the Octopus code, in this article we discuss how the real-space approach has allowed for the recent development of new ideas for the simulation of electronic systems. Among these applications are approaches to calculate response properties, modeling of photoemission, optimal control of quantum systems, simulation of plasmonic systems, and the exact solution of the Schr\\"odinger equation for low-dimensionality systems.

Advances in Integrated Computational Materials Engineering "ICME"

NASA Astrophysics Data System (ADS)

Hirsch, Jürgen

The methods of Integrated Computational Materials Engineering that were developed and successfully applied for Aluminium have been constantly improved. The main aspects and recent advances of integrated material and process modeling are simulations of material properties like strength and forming properties and for the specific microstructure evolution during processing (rolling, extrusion, annealing) under the influence of material constitution and process variations through the production process down to the final application. Examples are discussed for the through-process simulation of microstructures and related properties of Aluminium sheet, including DC ingot casting, pre-heating and homogenization, hot and cold rolling, final annealing. New results are included of simulation solution annealing and age hardening of 6xxx alloys for automotive applications. Physically based quantitative descriptions and computer assisted evaluation methods are new ICME methods of integrating new simulation tools also for customer applications, like heat affected zones in welding of age hardening alloys. The aspects of estimating the effect of specific elements due to growing recycling volumes requested also for high end Aluminium products are also discussed, being of special interest in the Aluminium producing industries.

On the application of accelerated molecular dynamics to liquid water simulations.

PubMed

de Oliveira, César Augusto F; Hamelberg, Donald; McCammon, J Andrew

2006-11-16

Our group recently proposed a robust bias potential function that can be used in an efficient all-atom accelerated molecular dynamics (MD) approach to simulate the transition of high energy barriers without any advance knowledge of the potential-energy landscape. The main idea is to modify the potential-energy surface by adding a bias, or boost, potential in regions close to the local minima, such that all transitions rates are increased. By applying the accelerated MD simulation method to liquid water, we observed that this new simulation technique accelerates the molecular motion without losing its microscopic structure and equilibrium properties. Our results showed that the application of a small boost energy on the potential-energy surface significantly reduces the statistical inefficiency of the simulation while keeping all the other calculated properties unchanged. On the other hand, although aggressive acceleration of the dynamics simulation increases the self-diffusion coefficient of water molecules greatly and dramatically reduces the correlation time of the simulation, configurations representative of the true structure of liquid water are poorly sampled. Our results also showed the strength and robustness of this simulation technique, which confirm this approach as a very useful and promising tool to extend the time scale of the all-atom simulations of biological system with explicit solvent models. However, we should keep in mind that there is a compromise between the strength of the boost applied in the simulation and the reproduction of the ensemble average properties.

Towards quantitative quasi-static elastography with a gravity-induced deformation source

NASA Astrophysics Data System (ADS)

Griesenauer, Rebekah H.; Weis, Jared A.; Arlinghaus, Lori R.; Meszoely, Ingrid M.; Miga, Michael I.

2017-03-01

Biomechanical breast models have been employed for applications in image registration and analysis, breast augmentation simulation, and for surgical and biopsy guidance. Accurate applications of stress-strain relationships of tissue within the breast can improve the accuracy of biomechanical models that attempt to simulate breast movements. Reported stiffness values for adipose, glandular, and cancerous tissue types vary greatly. Variations in reported stiffness properties are mainly due to differences in testing methodologies and assumptions, measurement errors, and natural inter patient differences in tissue elasticity. Therefore, patient specific, in vivo determination of breast tissue properties is ideal for these procedural applications. Many in vivo elastography methods are not quantitative and/or do not measure material properties under deformation conditions that are representative of the procedure being simulated in the model. In this study, we developed an elasticity estimation method that is performed using deformations representative of supine therapeutic procedures. Reconstruction of material properties was performed by iteratively fitting two anatomical images before and after tissue stimulation. The method proposed is work flow friendly, quantitative, and uses a non-contact, gravity-induced deformation source. We tested this material property optimization procedure in a healthy volunteer and in simulation. In simulation, we show that the algorithm can reconstruct properties with errors below 1% for adipose and 5.6% for glandular tissue regardless of the starting stiffness values used as initial guesses. In clinical data, reconstruction errors are higher (3.6% and 24.2%) due to increased noise in the system. In a clinical context, the elastography method was shown to be promising for use in biomechanical model assisted supine procedures.

Effect of irradiation on mechanical properties of symmetrical grain boundaries investigated by atomic simulations

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

Wang, X. Y.; Gao, N.; Setyawan, W.

Tensile response of irradiated symmetric grain boundaries to externally applied strain has been studied using atomic simulation methods. The absorption of irradiation induced defects by grain boundaries has been confirmed to degrade the mechanical properties of grain boundaries through the change of its under- taken deformation mechanism. Atomic rearrangement, the formations of a stress accumulation region and vacancy-rich zone and the nucleation and movement of dislocations under stress effect have been observed after the displacement cascades in grain boundaries, which are considered as main reasons to induce above degradation. These results suggest the necessity of considering both trap- ping efficiencymore » to defects and the mechanical property change of irradiated grain boundaries for further development of radiation resistant materials.« less

Analysis of a two row hydrostatic journal bearing with variable properties, inertia effects and surface roughness

NASA Technical Reports Server (NTRS)

Braun, M. J.; Adams, M. L.; Mullen, R. L.

1985-01-01

A computer algorithm for simulation of hydrostatic journal bearing pressure-flow behavior has been generated. The effects taken into account are inertia, cavitation, variable properties (isothermal bearing) and roughness. The program has been specifically tailored for simulation of the hybrid bearing of the cryogenic turbopumps of the main shuttle engine. Due to the high pressure (515 psia) of the supply line no cavitation has been found. The influence of the roughness effects have been found to become important only when the surface-roughness order of magnitude is comparable with that of the bearing clearance itself. Pocket edge inertia and variable properties have been found to have quite an important influence upon the pocket pressure, field pressure distribution and lubricant mass flow.

Uniaxial low cycle fatigue behavior for pre-corroded 16MND5 bainitic steel in simulated pressurized water reactor environment

NASA Astrophysics Data System (ADS)

Chen, Xu; Ren, Bin; Yu, Dunji; Xu, Bin; Zhang, Zhe; Chen, Gang

2018-06-01

The effects of uniaxial tension properties and low cycle fatigue behavior of 16MND5 bainitic steel cylinder pre-corroded in simulated pressurized water reactor (PWR) were investigated by fatigue at room temperature in air and immersion test system, scanning electron microscopy (SEM), energy disperse spectroscopy (EDS). The experimental results indicated that the corrosion fatigue lives of 16MND5 specimen were significantly affected by the strain amplitude and simulated PWR environments. The compositions of corrosion products were complexly formed in simulated PWR environments. The porous corrosion surface of pre-corroded materials tended to generate pits as a result of promoting contact area to the fresh metal, which promoted crack initiation. For original materials, the fatigue cracks initiated at inclusions imbedded in the micro-cracks. Moreover, the simulated PWR environments degraded the mechanical properties and low cycle fatigue behavior of 16MND5 specimens remarkably. Pre-corrosion of 16MND5 specimen mainly affected the plastic term of the Coffin-Manson equation.

Numerical characteristics of quantum computer simulation

NASA Astrophysics Data System (ADS)

Chernyavskiy, A.; Khamitov, K.; Teplov, A.; Voevodin, V.; Voevodin, Vl.

2016-12-01

The simulation of quantum circuits is significantly important for the implementation of quantum information technologies. The main difficulty of such modeling is the exponential growth of dimensionality, thus the usage of modern high-performance parallel computations is relevant. As it is well known, arbitrary quantum computation in circuit model can be done by only single- and two-qubit gates, and we analyze the computational structure and properties of the simulation of such gates. We investigate the fact that the unique properties of quantum nature lead to the computational properties of the considered algorithms: the quantum parallelism make the simulation of quantum gates highly parallel, and on the other hand, quantum entanglement leads to the problem of computational locality during simulation. We use the methodology of the AlgoWiki project (algowiki-project.org) to analyze the algorithm. This methodology consists of theoretical (sequential and parallel complexity, macro structure, and visual informational graph) and experimental (locality and memory access, scalability and more specific dynamic characteristics) parts. Experimental part was made by using the petascale Lomonosov supercomputer (Moscow State University, Russia). We show that the simulation of quantum gates is a good base for the research and testing of the development methods for data intense parallel software, and considered methodology of the analysis can be successfully used for the improvement of the algorithms in quantum information science.

Molecular dynamics simulations: advances and applications

PubMed Central

Hospital, Adam; Goñi, Josep Ramon; Orozco, Modesto; Gelpí, Josep L

2015-01-01

Molecular dynamics simulations have evolved into a mature technique that can be used effectively to understand macromolecular structure-to-function relationships. Present simulation times are close to biologically relevant ones. Information gathered about the dynamic properties of macromolecules is rich enough to shift the usual paradigm of structural bioinformatics from studying single structures to analyze conformational ensembles. Here, we describe the foundations of molecular dynamics and the improvements made in the direction of getting such ensemble. Specific application of the technique to three main issues (allosteric regulation, docking, and structure refinement) is discussed. PMID:26604800

Computer Simulations of Ion Transport in Polymer Electrolyte Membranes.

PubMed

Mogurampelly, Santosh; Borodin, Oleg; Ganesan, Venkat

2016-06-07

Understanding the mechanisms and optimizing ion transport in polymer membranes have been the subject of active research for more than three decades. We present an overview of the progress and challenges involved with the modeling and simulation aspects of the ion transport properties of polymer membranes. We are concerned mainly with atomistic and coarser level simulation studies and discuss some salient work in the context of pure binary and single ion conducting polymer electrolytes, polymer nanocomposites, block copolymers, and ionic liquid-based hybrid electrolytes. We conclude with an outlook highlighting future directions.

Analysis of formation pressure test results in the Mount Elbert methane hydrate reservoir through numerical simulation

USGS Publications Warehouse

Kurihara, M.; Sato, A.; Funatsu, K.; Ouchi, H.; Masuda, Y.; Narita, H.; Collett, T.S.

2011-01-01

Targeting the methane hydrate (MH) bearing units C and D at the Mount Elbert prospect on the Alaska North Slope, four MDT (Modular Dynamic Formation Tester) tests were conducted in February 2007. The C2 MDT test was selected for history matching simulation in the MH Simulator Code Comparison Study. Through history matching simulation, the physical and chemical properties of the unit C were adjusted, which suggested the most likely reservoir properties of this unit. Based on these properties thus tuned, the numerical models replicating "Mount Elbert C2 zone like reservoir" "PBU L-Pad like reservoir" and "PBU L-Pad down dip like reservoir" were constructed. The long term production performances of wells in these reservoirs were then forecasted assuming the MH dissociation and production by the methods of depressurization, combination of depressurization and wellbore heating, and hot water huff and puff. The predicted cumulative gas production ranges from 2.16??106m3/well to 8.22??108m3/well depending mainly on the initial temperature of the reservoir and on the production method.This paper describes the details of modeling and history matching simulation. This paper also presents the results of the examinations on the effects of reservoir properties on MH dissociation and production performances under the application of the depressurization and thermal methods. ?? 2010 Elsevier Ltd.

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

Einasto, Jaan; Einasto, M.; Saar, E.

We investigate properties of superclusters of galaxies found on the basis of the 2dF Galaxy Redshift Survey, and compare them with properties of superclusters from the Millennium Simulation.We study the dependence of various characteristics of superclusters on their distance from the observer, on their total luminosity, and on their multiplicity. The multiplicity is defined by the number of Density Field (DF) clusters in superclusters. Using the multiplicity we divide superclusters into four richness classes: poor, medium, rich and extremely rich.We show that superclusters are asymmetrical and have multi-branching filamentary structure, with the degree of asymmetry and filamentarity being higher formore » the more luminous and richer superclusters. The comparison of real superclusters with Millennium superclusters shows that most properties of simulated superclusters agree very well with real data, the main differences being in the luminosity and multiplicity distributions.« less

Simulation of spatial and temporal properties of aftershocks by means of the fiber bundle model

NASA Astrophysics Data System (ADS)

Monterrubio-Velasco, Marisol; Zúñiga, F. R.; Márquez-Ramírez, Victor Hugo; Figueroa-Soto, Angel

2017-11-01

The rupture processes of any heterogeneous material constitute a complex physical problem. Earthquake aftershocks show temporal and spatial behaviors which are consequence of the heterogeneous stress distribution and multiple rupturing following the main shock. This process is difficult to model deterministically due to the number of parameters and physical conditions, which are largely unknown. In order to shed light on the minimum requirements for the generation of aftershock clusters, in this study, we perform a simulation of the main features of such a complex process by means of a fiber bundle (FB) type model. The FB model has been widely used to analyze the fracture process in heterogeneous materials. It is a simple but powerful tool that allows modeling the main characteristics of a medium such as the brittle shallow crust of the earth. In this work, we incorporate spatial properties, such as the Coulomb stress change pattern, which help simulate observed characteristics of aftershock sequences. In particular, we introduce a parameter ( P) that controls the probability of spatial distribution of initial loads. Also, we use a "conservation" parameter ( π), which accounts for the load dissipation of the system, and demonstrate its influence on the simulated spatio-temporal patterns. Based on numerical results, we find that P has to be in the range 0.06 < P < 0.30, whilst π needs to be limited by a very narrow range ( 0.60 < π < 0.66) in order to reproduce aftershocks pattern characteristics which resemble those of observed sequences. This means that the system requires a small difference in the spatial distribution of initial stress, and a very particular fraction of load transfer in order to generate realistic aftershocks.

An Evaluation of Material Properties Using EMA and FEM

NASA Astrophysics Data System (ADS)

Ďuriš, Rastislav; Labašová, Eva

2016-12-01

The main goal of the paper is the determination of material properties from experimentally measured natural frequencies. A combination of two approaches to structural dynamics testing was applied: the experimental measurements of natural frequencies were performed by Experimental Modal Analysis (EMA) and the numerical simulations, were carried out by Finite Element Analysis (FEA). The optimization methods were used to determine the values of density and elasticity modulus of a specimen based on the experimental results.

NASA's Integrated Instrument Simulator Suite for Atmospheric Remote Sensing from Spaceborne Platforms (ISSARS) and Its Role for the ACE and GPM Missions

NASA Technical Reports Server (NTRS)

Tanelli, Simone; Tao, Wei-Kuo; Hostetler, Chris; Kuo, Kwo-Sen; Matsui, Toshihisa; Jacob, Joseph C.; Niamsuwam, Noppasin; Johnson, Michael P.; Hair, John; Butler, Carolyn;

Thermodynamic properties for applications in chemical industry via classical force fields.

PubMed

Guevara-Carrion, Gabriela; Hasse, Hans; Vrabec, Jadran

2012-01-01

Thermodynamic properties of fluids are of key importance for the chemical industry. Presently, the fluid property models used in process design and optimization are mostly equations of state or G (E) models, which are parameterized using experimental data. Molecular modeling and simulation based on classical force fields is a promising alternative route, which in many cases reasonably complements the well established methods. This chapter gives an introduction to the state-of-the-art in this field regarding molecular models, simulation methods, and tools. Attention is given to the way modeling and simulation on the scale of molecular force fields interact with other scales, which is mainly by parameter inheritance. Parameters for molecular force fields are determined both bottom-up from quantum chemistry and top-down from experimental data. Commonly used functional forms for describing the intra- and intermolecular interactions are presented. Several approaches for ab initio to empirical force field parameterization are discussed. Some transferable force field families, which are frequently used in chemical engineering applications, are described. Furthermore, some examples of force fields that were parameterized for specific molecules are given. Molecular dynamics and Monte Carlo methods for the calculation of transport properties and vapor-liquid equilibria are introduced. Two case studies are presented. First, using liquid ammonia as an example, the capabilities of semi-empirical force fields, parameterized on the basis of quantum chemical information and experimental data, are discussed with respect to thermodynamic properties that are relevant for the chemical industry. Second, the ability of molecular simulation methods to describe accurately vapor-liquid equilibrium properties of binary mixtures containing CO(2) is shown.

Large-Eddy Simulations of Dust Devils and Convective Vortices

NASA Astrophysics Data System (ADS)

Spiga, Aymeric; Barth, Erika; Gu, Zhaolin; Hoffmann, Fabian; Ito, Junshi; Jemmett-Smith, Bradley; Klose, Martina; Nishizawa, Seiya; Raasch, Siegfried; Rafkin, Scot; Takemi, Tetsuya; Tyler, Daniel; Wei, Wei

2016-11-01

In this review, we address the use of numerical computations called Large-Eddy Simulations (LES) to study dust devils, and the more general class of atmospheric phenomena they belong to (convective vortices). We describe the main elements of the LES methodology. We review the properties, statistics, and variability of dust devils and convective vortices resolved by LES in both terrestrial and Martian environments. The current challenges faced by modelers using LES for dust devils are also discussed in detail.

Molecular dynamics simulations for the examination of mechanical properties of hydroxyapatite/ poly α-n-butyl cyanoacrylate under additive manufacturing.

PubMed

Wang, Yanen; Wei, Qinghua; Pan, Feilong; Yang, Mingming; Wei, Shengmin

2014-01-01

Molecular dynamics (MD) simulations emerged to be a helpful tool in the field of material science. In rapid prototyping artificial bone scaffolds process, the binder spraying volume and mechanism are very important for bone scaffolds mechanical properties. In this study, we applied MD simulations to investigating the binding energy of α-n-butyl cyanoacrylate (NBCA) on Hydroxyapatite (HA) crystallographic planes (001, 100 and 110), and to calculating and analyzing the mechanical properties and radial distribution function of the HA(110)/NBCA mixed system. The simulation results suggested that HA (110) has the highest binding energy with NBCA owing to the high planar atom density, and the mechanical properties of HA(110)/NBCA mixed system is stronger than pure HA system. Therefore, the multi-grade strength bone scaffold could be fabricated through spraying various volume NBCA binders during 3D printing process. By calculating the radial distribution function of HA(110)/NBCA, the essence of the interface interaction were successfully elucidated. The forming situation parameters can be referred to calculation results. There exists a strong interaction between HA crystallographic plane (110) and NBCA, it is mainly derived from the hydrogen bonds between O atoms which connect with C atoms of NBCA and H atoms in HA crystal. Furthermore, a strong adsorption effect can be demonstrated between HA and NBCA.

A 3-D wellbore simulator (WELLTHER-SIM) to determine the thermal diffusivity of rock-formations

NASA Astrophysics Data System (ADS)

Wong-Loya, J. A.; Santoyo, E.; Andaverde, J.

2017-06-01

Acquiring thermophysical properties of rock-formations in geothermal systems is an essential task required for the well drilling and completion. Wellbore thermal simulators require such properties for predicting the thermal behavior of a wellbore and the formation under drilling and shut-in conditions. The estimation of static formation temperatures also needs the use of these properties for the wellbore and formation materials (drilling fluids and pipes, cements, casings, and rocks). A numerical simulator (WELLTHER-SIM) has been developed for modeling the drilling fluid circulation and shut-in processes of geothermal wellbores, and for the in-situ determination of thermal diffusivities of rocks. Bottomhole temperatures logged under shut-in conditions (BHTm), and thermophysical and transport properties of drilling fluids were used as main input data. To model the thermal disturbance and recovery processes in the wellbore and rock-formation, initial drilling fluid and static formation temperatures were used as initial and boundary conditions. WELLTHER-SIM uses these temperatures together with an initial thermal diffusivity for the rock-formation to solve the governing equations of the heat transfer model. WELLTHER-SIM was programmed using the finite volume technique to solve the heat conduction equations under 3-D and transient conditions. Thermal diffusivities of rock-formations were inversely computed by using an iterative and efficient numerical simulation, where simulated thermal recovery data sets (BHTs) were statistically compared with those temperature measurements (BHTm) logged in some geothermal wellbores. The simulator was validated using a well-documented case reported in the literature, where the thermophysical properties of the rock-formation are known with accuracy. The new numerical simulator has been successfully applied to two wellbores drilled in geothermal fields of Japan and Mexico. Details of the physical conceptual model, the numerical algorithm, and the validation and application results are outlined in this work.

Molecular dynamics simulation on the elastoplastic properties of copper nanowire under torsion

NASA Astrophysics Data System (ADS)

Yang, Yong; Li, Ying; Yang, Zailin; Zhang, Guowei; Wang, Xizhi; Liu, Jin

2018-02-01

Influences of different factors on the torsion properties of single crystal copper nanowire are studied by molecular dynamics method. The length, torsional rate, and temperature of the nanowire are discussed at the elastic-plastic critical point. According to the average potential energy curve and shear stress curve, the elastic-plastic critical angle is determined. Also, the dislocation at elastoplastic critical points is analyzed. The simulation results show that the single crystal copper nanowire can be strengthened by lengthening the model, decreasing the torsional rate, and lowering the temperature. Moreover, atoms move violently and dislocation is more likely to occur with a higher temperature. This work mainly describes the mechanical behavior of the model under different states.

Numerical Modelling of Femur Fracture and Experimental Validation Using Bone Simulant.

PubMed

Marco, Miguel; Giner, Eugenio; Larraínzar-Garijo, Ricardo; Caeiro, José Ramón; Miguélez, María Henar

2017-10-01

Bone fracture pattern prediction is still a challenge and an active field of research. The main goal of this article is to present a combined methodology (experimental and numerical) for femur fracture onset analysis. Experimental work includes the characterization of the mechanical properties and fracture testing on a bone simulant. The numerical work focuses on the development of a model whose material properties are provided by the characterization tests. The fracture location and the early stages of the crack propagation are modelled using the extended finite element method and the model is validated by fracture tests developed in the experimental work. It is shown that the accuracy of the numerical results strongly depends on a proper bone behaviour characterization.

The Lowe-Andersen thermostat as an alternative to the dissipative particle dynamics in the mesoscopic simulation of entangled polymers.

PubMed

Khani, Shaghayegh; Yamanoi, Mikio; Maia, Joao

2013-05-07

Dissipative Particle Dynamics (DPD) has shown a great potential in studying the dynamics and rheological properties of soft matter; however, it is associated with deficiencies in describing the characteristics of entangled polymer melts. DPD deficiencies are usually correlated to the time integrating method and the unphysical bond crossings due to utilization of soft potentials. One shortcoming of DPD thermostat is the inability to produce real values of Schmidt number for fluids. In order to overcome this, an alternative Lowe-Anderson (LA) method, which successfully stabilizes the temperature, is used in the present work. Additionally, a segmental repulsive potential was introduced to avoid unphysical bond crossings. The performance of the method in simulating polymer systems is discussed by monitoring the static and dynamic characteristics of polymer chains and the results from the LA method are compared to standard DPD simulations. The performance of the model is evaluated on capturing the main shear flow properties of entangled polymer systems. Finally the linear and nonlinear viscoelastic properties of such systems are discussed.

New insights into mechanistic photoisomerization of ethylene-bridged azobenzene from ab initio multiple spawning simulation.

PubMed

Liu, Lihong; Wang, Yating; Fang, Qiu

2017-02-14

Ethylene-bridged azobenzene (br-AB) has aroused broad interests due to its unique photoswitching properties. Numerous dynamical simulations have been performed for the br-AB photoisomerization, which focused mainly on the conformational effect and the funnel role of minimum-energy conical intersection (MECI) on the mechanism. In the present work, we use the "full quantum" ab initio multiple spawning method to simulate the br-AB photoisomerization, which provides new insights into the mechanism. Upon irradiation of br-AB to the first excited singlet state (S 1 ), most of the excess energies are trapped in the azo-moiety. Since the intramolecular vibrational energy redistribution is slower than the S 1 relaxation processes, the nonadiabatic transition from S 1 to the ground state (S 0 ) occurs in the vicinity of high-energy crossing seam and even the largest probabilities of the S 1 → S 0 transition are not distributed in the MECI regions. Once decaying to the S 0 state through the high-energy region, the subsequent isomerization and re-formation of the initial isomer are ultrafast processes in the S 0 state. It is the nonergodic behavior of the S 1 and S 0 dynamics that is mainly responsible for the unique photoswitching properties of the ethylene-bridged azobenzene, which will be discussed in detail.

Dust aerosol and optical properties over North Africa simulated with the ALADIN numerical prediction model from 2006 to 2010

NASA Astrophysics Data System (ADS)

Mokhtari, M.; Tulet, P.; Fischer, C.; Bouteloup, Y.; Bouyssel, F.; Brachemi, O.

2015-02-01

The seasonal cycle and optical properties of mineral dust aerosols in North Africa were simulated for the period from 2006 to 2010 using the numerical atmospheric model ALADIN coupled to the surface scheme SURFEX. The particularity of the simulations is that the major physical processes responsible for dust emission and transport, as well as radiative effects, are taken into account at short timescales and mesoscale resolution. The aim of these simulations is to quantify the dust emission and deposition, locate the major areas of dust emission and establish a climatology of aerosol optical properties in North Africa. The mean monthly Aerosol Optical Thickness (AOT) simulated by ALADIN is compared with the AOTs derived from the standard Dark Target (DT) and Deep Blue (DB) algorithms of the Aqua-MODIS (MODerate resolution Imaging Spectroradiometer) products over North Africa, and with a set of sun photometer measurements located at Banizoumbou, Cinzana, Soroa, Mbour and Capo Verde. The vertical distribution of dust aerosol represented by extinction profiles is also analysed using CALIOP (Cloud-Aerosol Lidar with Orthogonal Polarization) observations. The annual dust emission simulated by ALADIN over North Africa is 878 Tg year-1. The Bodélé depression appears to be the main area of dust emission in North Africa, with an average estimate of about 21.6 Tg year-1. The simulated AOTs are in good agreement with satellite and sun photometer observations. The positions of the maxima of the modelled AOTs over North Africa match the observed positions, and the ALADIN simulations satisfactorily reproduce the various dust events over the 2006-2010 period. The AOT climatology proposed in this paper provides a solid database of optical properties and consolidates the existing climatology over this region derived from satellites, the AERONET network and Regional Climate Models. Moreover, the three-dimensional distribution of the simulated AOTs also provides information about the vertical structure of the dust aerosol extinction.

Frustrated honeycomb-lattice bilayer quantum antiferromagnet in a magnetic field

NASA Astrophysics Data System (ADS)

Krokhmalskii, Taras; Baliha, Vasyl; Derzhko, Oleg; Schulenburg, Jörg; Richter, Johannes

2018-05-01

Frustrated bilayer quantum magnets have attracted attention as flat-band spin systems with unconventional thermodynamic properties. We study the low-temperature properties of a frustrated honeycomb-lattice bilayer spin-1/2 isotropic (XXX) Heisenberg antiferromagnet in a magnetic field by means of an effective low-energy theory using exact diagonalizations and quantum Monte Carlo simulations. Our main focus is on the magnetization curve and the temperature dependence of the specific heat indicating a finite-temperature phase transition in high magnetic fields.

Vapour-liquid interfacial properties of square-well chains from density functional theory and Monte Carlo simulation.

PubMed

Martínez-Ruiz, Francisco José; Blas, Felipe J; Moreno-Ventas Bravo, A Ignacio; Míguez, José Manuel; MacDowell, Luis G

2017-05-17

The statistical associating fluid theory for attractive potentials of variable range (SAFT-VR) density functional theory (DFT) developed by [Gloor et al., J. Chem. Phys., 2004, 121, 12740-12759] is used to predict the interfacial behaviour of molecules modelled as fully-flexible square-well chains formed from tangentially-bonded monomers of diameter σ and potential range λ = 1.5σ. Four different model systems, comprising 4, 8, 12, and 16 monomers per molecule, are considered. In addition to that, we also compute a number of interfacial properties of molecular chains from direct simulation of the vapour-liquid interface. The simulations are performed in the canonical ensemble, and the vapour-liquid interfacial tension is evaluated using the wandering interface (WIM) method, a technique based on the thermodynamic definition of surface tension. Apart from surface tension, we also obtain density profiles, coexistence densities, vapour pressures, and critical temperature and density, paying particular attention to the effect of the chain length on these properties. According to our results, the main effect of increasing the chain length (at fixed temperature) is to sharpen the vapour-liquid interface and to increase the width of the biphasic coexistence region. As a result, the interfacial thickness decreases and the surface tension increases as the molecular chains get longer. The interfacial thickness and surface tension appear to exhibit an asymptotic limiting behaviour for long chains. A similar behaviour is also observed for the coexistence densities and critical properties. Agreement between theory and simulation results indicates that SAFT-VR DFT is only able to predict qualitatively the interfacial properties of the model. Our results are also compared with simulation data taken from the literature, including the vapour-liquid coexistence densities, vapour pressures, and surface tension.

A model for the Space Shuttle Main Engine High Pressure Oxidizer Turbopump shaft seal system

NASA Technical Reports Server (NTRS)

Paxson, Daniel E.

1990-01-01

A model of the High Pressure Oxidizer Turbopump (HPOTP) shaft seal system on the Space Shuttle Main Engine (SSME) is described. The model predicts the fluid properties and flow rates throughout this system for a number of conditions simulating failed seals. The results agree well with qualitative expectations and redline values but cannot be verified with actual data due to the lack thereof. The results indicate that each failure mode results in a unique distribution of properties throughout the seal system and can therefore be individually identified given the proper instrumentation. Furthermore, the detection process can be built on the principle of qualitative reasoning without the use of exact fluid property values. A simplified implementation of the model which does not include the slinger/labyrinth seal combination has been developed and will be useful for inclusion in a real-time diagnostic system.

The SELGIFS data challenge: generating synthetic observations of CALIFA galaxies from hydrodynamical simulations

NASA Astrophysics Data System (ADS)

Guidi, G.; Casado, J.; Ascasibar, Y.; García-Benito, R.; Galbany, L.; Sánchez-Blázquez, P.; Sánchez, S. F.; Rosales-Ortega, F. F.; Scannapieco, C.

2018-06-01

In this work we present a set of synthetic observations that mimic the properties of the Integral Field Spectroscopy (IFS) survey CALIFA, generated using radiative transfer techniques applied to hydrodynamical simulations of galaxies in a cosmological context. The simulated spatially-resolved spectra include stellar and nebular emission, kinematic broadening of the lines, and dust extinction and scattering. The results of the radiative transfer simulations have been post-processed to reproduce the main properties of the CALIFA V500 and V1200 observational setups. The data has been further formatted to mimic the CALIFA survey in terms of field of view size, spectral range and sampling. We have included the effect of the spatial and spectral Point Spread Functions affecting CALIFA observations, and added detector noise after characterizing it on a sample of 367 galaxies. The simulated datacubes are suited to be analysed by the same algorithms used on real IFS data. In order to provide a benchmark to compare the results obtained applying IFS observational techniques to our synthetic datacubes, and test the calibration and accuracy of the analysis tools, we have computed the spatially-resolved properties of the simulations. Hence, we provide maps derived directly from the hydrodynamical snapshots or the noiseless spectra, in a way that is consistent with the values recovered by the observational analysis algorithms. Both the synthetic observations and the product datacubes are public and can be found in the collaboration website http://astro.ft.uam.es/selgifs/data_challenge/.

Monte Carlo simulations of quantum dot solar concentrators: ray tracing based on fluorescence mapping

NASA Astrophysics Data System (ADS)

Schuler, A.; Kostro, A.; Huriet, B.; Galande, C.; Scartezzini, J.-L.

2008-08-01

One promising application of semiconductor nanostructures in the field of photovoltaics might be quantum dot solar concentrators. Quantum dot containing nanocomposite thin films are synthesized at EPFL-LESO by a low cost sol-gel process. In order to study the potential of the novel planar photoluminescent concentrators, reliable computer simulations are needed. A computer code for ray tracing simulations of quantum dot solar concentrators has been developed at EPFL-LESO on the basis of Monte Carlo methods that are applied to polarization-dependent reflection/transmission at interfaces, photon absorption by the semiconductor nanocrystals and photoluminescent reemission. The software allows importing measured or theoretical absorption/reemission spectra describing the photoluminescent properties of the quantum dots. Hereby the properties of photoluminescent reemission are described by a set of emission spectra depending on the energy of the incoming photon, allowing to simulate the photoluminescent emission using the inverse function method. By our simulations, the importance of two main factors is revealed, an emission spectrum matched to the spectral efficiency curve of the photovoltaic cell, and a large Stokes shift, which is advantageous for the lateral energy transport. No significant energy losses are implied when the quantum dots are contained within a nanocomposite coating instead of being dispersed in the entire volume of the pane. Together with the knowledge on the optoelectronical properties of suitable photovoltaic cells, the simulations allow to predict the total efficiency of the envisaged concentrating PV systems, and to optimize photoluminescent emission frequencies, optical densities, and pane dimensions.

Effects of microstructure transformation on mechanical properties, corrosion behaviors of Mg-Zn-Mn-Ca alloys in simulated body fluid.

PubMed

Zhang, Yuan; Li, Jianxing; Li, Jingyuan

2018-04-01

Magnesium and its alloys have unique advantages to act as resorbable bone fixation materials, due to their moderate mechanical properties and biocompatibility, which are similar to those of human tissue. However, early resorption and insufficient mechanical strength are the main problems that hinder their application. Herein, the effects of microstructure transformation on the mechanical properties and corrosion performance of Mg-Zn-Mn-Ca were investigated with electrochemical and immersion measurements at 37 °C in a simulated body fluid (SBF). The results showed that the number density of Ca 2 Mg 6 Zn 3 /Mg 2 Ca precipitates was remarkably reduced and grain sizes were gradually increased as the temperature increased. The alloy that received the 420 °C/24 h treatment demonstrated the best mechanical properties and lowest corrosion rate (5.94 mm/a) as well as presented a compact and denser film than the others. The improvement in mechanical properties could be explained by the eutectic compounds and phases (Mg 2 Ca/Ca 2 Mg 6 Zn 3 ) gradually dissolving into a matrix, which caused severely lattice distortion and facilitated structural re-arrangement of the increased Ca solute. Moreover, the difference in potential between the precipitates and the matrix is the main essence for micro-galvanic corrosion formation as well as accelerated the dissolution activity and current exchange density at the Mg/electrolyte interface. As a result, the best Mg alloys corrosion resistance must be matched with a moderate grain size and phase volume fractions. Copyright © 2018 Elsevier Ltd. All rights reserved.

Simulations of Collisional Disruption at the Catastrophic Impact Energy Threshold: Effect of the Target's Internal Structure and Diameter

NASA Astrophysics Data System (ADS)

Michel, P.; Benz, W.; Richardson, D. C.

2005-08-01

Recent simulations of asteroid break-ups, including both the fragmentation of the parent body and the gravitational interactions of the fragments, have allowed to reproduced successfully the main properties of asteroid families formed in different regimes of impact energy. Here, using the same kind of simulations, we concentrate on a single regime of impact energy, the so-called catastrophic threshold usually designated by Qcrit, which results in the escape of half of the target's mass. Considering a wide range of diameter values and two kinds of internal structures of the parent body, monolithic and pre-shattered, we analyse their potential influences on the value of Qcrit and on the collisional outcome limited here to the fragment size and ejection speed distributions, which are the main outcome properties used by collisional models to study the evolutions of the different populations of small bodies. For all the considered diameters and the two internal structures of the parent body, we confirm that the process of gravitational reaccumulation is at the origin of the largest remnant's mass. We then find that, for a given diameter of the parent body, the impact energy corresponding to the catastrophic disruption threshold is highly dependent on the internal structure of the parent body. In particular, a pre-shattered parent body containing only damaged zones but no macroscopic voids is easier to disrupt than a monolithic parent body. Other kinds of internal properties that can also characterize small bodies in real populations will be investigated in a future work.

The MUSIC of galaxy clusters - II. X-ray global properties and scaling relations

NASA Astrophysics Data System (ADS)

Biffi, V.; Sembolini, F.; De Petris, M.; Valdarnini, R.; Yepes, G.; Gottlöber, S.

2014-03-01

We present the X-ray properties and scaling relations of a large sample of clusters extracted from the Marenostrum MUltidark SImulations of galaxy Clusters (MUSIC) data set. We focus on a sub-sample of 179 clusters at redshift z ˜ 0.11, with 3.2 × 1014 h-1 M⊙ < Mvir < 2 × 1015 h-1 M⊙, complete in mass. We employed the X-ray photon simulator PHOX to obtain synthetic Chandra observations and derive observable-like global properties of the intracluster medium (ICM), as X-ray temperature (TX) and luminosity (LX). TX is found to slightly underestimate the true mass-weighted temperature, although tracing fairly well the cluster total mass. We also study the effects of TX on scaling relations with cluster intrinsic properties: total (M500 and gas Mg,500 mass; integrated Compton parameter (YSZ) of the Sunyaev-Zel'dovich (SZ) thermal effect; YX = Mg,500 TX. We confirm that YX is a very good mass proxy, with a scatter on M500-YX and YSZ-YX lower than 5 per cent. The study of scaling relations among X-ray, intrinsic and SZ properties indicates that simulated MUSIC clusters reasonably resemble the self-similar prediction, especially for correlations involving TX. The observational approach also allows for a more direct comparison with real clusters, from which we find deviations mainly due to the physical description of the ICM, affecting TX and, particularly, LX.

Combination of electromagnetic measurements and FEM simulations for nondestructive determination of mechanical hardness

NASA Astrophysics Data System (ADS)

Gabi, Yasmine; Martins, Olivier; Wolter, Bernd; Strass, Benjamin

2018-04-01

The paper considers the Rockwell hardness investigation by finite element simulation in inspection situation of press hardened parts using the 3MA non-destructive testing system. The FEM model is based on robust strategy calculation which manages the issues of geometry and the time multiscale, as well as the local nonlinear hysteresis behavior of ferromagnetic materials. 3MA simulations are performed at high level operating point in order to saturate the soft microscopic surface soft layer of press hardened steel and access mainly to the bulk properties. 3MA measurements are validated by comparison with numerical simulations. Based on the simulation outputs, a virtual calibration is run. This result constitutes the first validation; the simulated calibration is in agreement with the conventional experimental data. As an outstanding highlight a correlation between magnetic quantities and hardness can be described via FEM simulated signals and shows high accuracy to the measured results.

Strong control of Southern Ocean cloud reflectivity by ice-nucleating particles

NASA Astrophysics Data System (ADS)

Vergara-Temprado, Jesús; Miltenberger, Annette K.; Furtado, Kalli; Grosvenor, Daniel P.; Shipway, Ben J.; Hill, Adrian A.; Wilkinson, Jonathan M.; Field, Paul R.; Murray, Benjamin J.; Carslaw, Ken S.

2018-03-01

Large biases in climate model simulations of cloud radiative properties over the Southern Ocean cause large errors in modeled sea surface temperatures, atmospheric circulation, and climate sensitivity. Here, we combine cloud-resolving model simulations with estimates of the concentration of ice-nucleating particles in this region to show that our simulated Southern Ocean clouds reflect far more radiation than predicted by global models, in agreement with satellite observations. Specifically, we show that the clouds that are most sensitive to the concentration of ice-nucleating particles are low-level mixed-phase clouds in the cold sectors of extratropical cyclones, which have previously been identified as a main contributor to the Southern Ocean radiation bias. The very low ice-nucleating particle concentrations that prevail over the Southern Ocean strongly suppress cloud droplet freezing, reduce precipitation, and enhance cloud reflectivity. The results help explain why a strong radiation bias occurs mainly in this remote region away from major sources of ice-nucleating particles. The results present a substantial challenge to climate models to be able to simulate realistic ice-nucleating particle concentrations and their effects under specific meteorological conditions.

Strong control of Southern Ocean cloud reflectivity by ice-nucleating particles

PubMed Central

Miltenberger, Annette K.; Furtado, Kalli; Grosvenor, Daniel P.; Shipway, Ben J.; Hill, Adrian A.; Wilkinson, Jonathan M.; Field, Paul R.

2018-01-01

Large biases in climate model simulations of cloud radiative properties over the Southern Ocean cause large errors in modeled sea surface temperatures, atmospheric circulation, and climate sensitivity. Here, we combine cloud-resolving model simulations with estimates of the concentration of ice-nucleating particles in this region to show that our simulated Southern Ocean clouds reflect far more radiation than predicted by global models, in agreement with satellite observations. Specifically, we show that the clouds that are most sensitive to the concentration of ice-nucleating particles are low-level mixed-phase clouds in the cold sectors of extratropical cyclones, which have previously been identified as a main contributor to the Southern Ocean radiation bias. The very low ice-nucleating particle concentrations that prevail over the Southern Ocean strongly suppress cloud droplet freezing, reduce precipitation, and enhance cloud reflectivity. The results help explain why a strong radiation bias occurs mainly in this remote region away from major sources of ice-nucleating particles. The results present a substantial challenge to climate models to be able to simulate realistic ice-nucleating particle concentrations and their effects under specific meteorological conditions. PMID:29490918

Tribological Properties of AlCrCuFeNi2 High-Entropy Alloy in Different Conditions

NASA Astrophysics Data System (ADS)

Liu, Yong; Ma, Shengguo; Gao, Michael C.; Zhang, Chuan; Zhang, Teng; Yang, Huijun; Wang, Zhihua; Qiao, Junwei

2016-07-01

In order to understand the environmental effect on the mechanical behavior of high-entropy alloys, the tribological properties of AlCrCuFeNi2 are studied systematically in dry, simulated rainwater, and deionized water conditions against the Si3N4 ceramic ball at a series of different normal loads. The present study shows that both the friction and wear rate in simulated rainwater are the lowest. The simulated rainwater plays a significant role in the tribological behavior with the effect of forming passive film, lubricating, cooling, cleaning, and corrosion. The wear mechanism in simulated rainwater is mainly adhesive wear accompanied by abrasive wear as well as corrosive wear. In contrast, those in dry condition and deionized water are abrasive wear, adhesive wear, and surface plastic deformation. Oxidation contributes to the wear behavior in dry condition but is prevented in liquid condition. In addition, the phase diagram of Al x CrCuFeNi2 is predicted using CALPHAD modeling, which is in good agreement with the literature report and the present study.

Study of Simple MPPT Converter Topologies for Grid Integration of Photovoltaic Systems

NASA Astrophysics Data System (ADS)

Zakis, Janis; Vinnikov, Dmitri

2011-01-01

This paper presents a study of two simple MPPT converter topologies for grid integration of photovoltaic (PV) systems. A general description and a steady state analysis of the discussed converters are presented. Main operating modes of the converters are explained. Calculations of main circuit element parameters are provided. Experimental setups of the MPPT converters with the power of 800 W were developed and verified by means of main operation waveforms. Also, experimental and theoretical boost properties of the studied topologies are compared. Finally, the integration possibilities of the presented MPPT converters with a grid side inverter are discussed and verified by simulations.

Low-cycle fatigue testing methods

NASA Technical Reports Server (NTRS)

Lieurade, H. P.

1978-01-01

The good design of highly stressed mechanical components requires accurate knowledge of the service behavior of materials. The main methods for solving the problems of designers are: determination of the mechanical properties of the material after cyclic stabilization; plotting of resistance to plastic deformation curves; effect of temperature on the life on low cycle fatigue; and simulation of notched parts behavior.

Modelling Transformations of Quadratic Functions: A Proposal of Inductive Inquiry

ERIC Educational Resources Information Center

Sokolowski, Andrzej

2013-01-01

This paper presents a study about using scientific simulations to enhance the process of mathematical modelling. The main component of the study is a lesson whose major objective is to have students mathematise a trajectory of a projected object and then apply the model to formulate other trajectories by using the properties of function…

Ink Wash Painting Style Rendering With Physically-based Ink Dispersion Model

NASA Astrophysics Data System (ADS)

Wang, Yifan; Li, Weiran; Zhu, Qing

2018-04-01

This paper presents a real-time rendering method based on the GPU programmable pipeline for rendering the 3D scene in ink wash painting style. The method is divided into main three parts: First, render the ink properties of 3D model by calculating its vertex curvature. Then, cached the ink properties to a paper structure and using an ink dispersion model which is defined by referencing the theory of porous media to simulate the dispersion of ink. Finally, convert the ink properties to the pixel color information and render it to the screen. This method has a better performance than previous methods in visual quality.

Advantages of simulated microgravity in the production of compounds of industrial relevance

NASA Astrophysics Data System (ADS)

Versari, Silvia; Villa, Alessandro; Barenghi, Livia; Bradamante, Silvia

2005-08-01

Glutathione (α-glutamyl-L-cysteinylglycine, GSH) is the most abundant non-protein thiol compound and it is widely distributed in living organisms, mainly, in eukaryotic cells. Inside the cells, GSH assumes pivotal roles in bioreduction processes and protection against oxidative stress. Due to its antioxidant properties, GSH is widely used not only in food and cosmetic area but also as a pharmaceutical compound.The best total GSH production obtained culturing yeast cells in standard conditions is about 3.5% DCW, as the sum of intracellular (mainly) and extracellular GSH. Its production is limited by a feedback inhibition process. Using our patented microgravity (μg) simulator, the NRG bioreactor, we obtained a three-fold increase in total GSH production. In particular we observed an increased GSH extracellular excretion (9%), thus avoiding the feedback inhibition and easing the downstream processing.To confirm the role of μg, we extended our findings on GSH extracellular production using another μg simulator, the Rotating Wall Vessel (RWV).

Molecular Simulation Study on Modification Mechanism of Red Mud Modified Asphalt

NASA Astrophysics Data System (ADS)

Tao, FU; Hui-ming, BAO; xing-xing, Duan

2017-12-01

This article used red mud, the aluminum industrial wastes, as modified asphalt material, through the study of the routine test of modified asphalt properties, and the micro test of electron microscope scanning, infrared spectrum and differential scanning calorimetry analysis etc. to discuss its performance and modification mechanism . The test results show that after mixing red mud, asphalt’s penetration index and 15 °C ductility reduced, softening point enhanced, thus the temperature sensitivity and high temperature stability of asphalt improved; Red mud after mixing the matrix asphalt, can form a uniform, stable and matrix asphalt blending system, and improve the asphalt’s thermal stability. Using molecular simulation technology to analyze the asphalt with the temperature change of energy and find in the process of asphalt melting, the largest is the key to influence on bituminous, and van der waals energy is small. It concludes that red mud -modified asphalt material is mainly controlled by bond energy, in order to obtain its favorable property of modification mechanism, red mud of senior activation and molecular bond energy of asphalt is needed to be enhanced.The results of molecular simulation show that the main component of hematite in red mud is the most adsorbed in the asphalt, the asphaltene is the second, the colloid is the worst, but the adsorption capacity of the colloid is the highest.

Simulink Model of the Ares I Upper Stage Main Propulsion System

NASA Technical Reports Server (NTRS)

Burchett, Bradley T.

2008-01-01

A numerical model of the Ares I upper stage main propulsion system is formulated based on first principles. Equation's are written as non-linear ordinary differential equations. The GASP fortran code is used to compute thermophysical properties of the working fluids. Complicated algebraic constraints are numerically solved. The model is implemented in Simulink and provides a rudimentary simulation of the time history of important pressures and temperatures during re-pressurization, boost and upper stage firing. The model is validated against an existing reliable code, and typical results are shown.

Simulation study of core heating properties for recent FIREX-I experiments

NASA Astrophysics Data System (ADS)

Johzaki, Tomoyuki; Kai, Yusuke; Endo, Takuma; Nagatomo, Hideo; Sunahara, Atsushi; Sentoku, Yasuhiko; Taguchi, Toshihiro; Fujioka, Shinsuke; Shiraga, Hiroyuki; Azechi, Hiroshi; Firex Project Team

2016-10-01

The demonstration of efficient core heating is the main purpose of FIREX-I project, where Au cone-attached solid ball CD target is used. For the guiding of fast electron beam generated by relativistic laser plasma interactions, the kilo-Tesla-class longitudinal magnetic field is applied by a capacitor-coil target and kJ-class ns-durration high power laser. In addition, to reduce the collisional effect (energy loss and scattering of fast electrons) during propagation in the Au cone tip, we introduced opened-tip cone (tipless cone). To evaluate the core heating properties, we carried out the integrated simulations, which shows the enhancement of core heating efficiency due to the magnetic guiding and opened-tip cone by a factor of three. These simulation results will be shown and be compared with the experimental results. JSPS KAKENHI (26400532, 15H03758, 16H02245, 15K21767), NIFS Collaboration Research program (NIFS12KUGK05, NIFS14KNSS054), and FIREX project.

Crossover from equilibration to aging: Nonequilibrium theory versus simulations.

PubMed

Mendoza-Méndez, P; Lázaro-Lázaro, E; Sánchez-Díaz, L E; Ramírez-González, P E; Pérez-Ángel, G; Medina-Noyola, M

2017-08-01

Understanding glasses and the glass transition requires comprehending the nature of the crossover from the ergodic (or equilibrium) regime, in which the stationary properties of the system have no history dependence, to the mysterious glass transition region, where the measured properties are nonstationary and depend on the protocol of preparation. In this work we use nonequilibrium molecular dynamics simulations to test the main features of the crossover predicted by the molecular version of the recently developed multicomponent nonequilibrium self-consistent generalized Langevin equation theory. According to this theory, the glass transition involves the abrupt passage from the ordinary pattern of full equilibration to the aging scenario characteristic of glass-forming liquids. The same theory explains that this abrupt transition will always be observed as a blurred crossover due to the unavoidable finiteness of the time window of any experimental observation. We find that within their finite waiting-time window, the simulations confirm the general trends predicted by the theory.

Summer Work Experience: Determining Methane Combustion Mechanisms and Sub-Scale Diffuser Properties for Space Transporation System Engine Testing

NASA Technical Reports Server (NTRS)

Williams, Powtawche N.

1998-01-01

To assess engine performance during the testing of Space Shuttle Main Engines (SSMEs), the design of an optimal altitude diffuser is studied for future Space Transportation Systems (STS). For other Space Transportation Systems, rocket propellant using kerosene is also studied. Methane and dodecane have similar reaction schemes as kerosene, and are used to simulate kerosene combustion processes at various temperatures. The equations for the methane combustion mechanism at high temperature are given, and engine combustion is simulated on the General Aerodynamic Simulation Program (GASP). The successful design of an altitude diffuser depends on the study of a sub-scaled diffuser model tested through two-dimensional (2-D) flow-techniques. Subroutines given calculate the static temperature and pressure at each Mach number within the diffuser flow. Implementing these subroutines into program code for the properties of 2-D compressible fluid flow determines all fluid characteristics, and will be used in the development of an optimal diffuser design.

Reactive Molecular Dynamics Simulations to Understand Mechanical Response of Thaumasite under Temperature and Strain Rate Effects.

PubMed

Hajilar, Shahin; Shafei, Behrouz; Cheng, Tao; Jaramillo-Botero, Andres

2017-06-22

Understanding the structural, thermal, and mechanical properties of thaumasite is of great interest to the cement industry, mainly because it is the phase responsible for the aging and deterioration of civil infrastructures made of cementitious materials attacked by external sources of sulfate. Despite the importance, effects of temperature and strain rate on the mechanical response of thaumasite had remained unexplored prior to the current study, in which the mechanical properties of thaumasite are fully characterized using the reactive molecular dynamics (RMD) method. With employing a first-principles based reactive force field, the RMD simulations enable the description of bond dissociation and formation under realistic conditions. From the stress-strain curves of thaumasite generated in the x, y, and z directions, the tensile strength, Young's modulus, and fracture strain are determined for the three orthogonal directions. During the course of each simulation, the chemical bonds undergoing tensile deformations are monitored to reveal the bonds responsible for the mechanical strength of thaumasite. The temperature increase is found to accelerate the bond breaking rate and consequently the degradation of mechanical properties of thaumasite, while the strain rate only leads to a slight enhancement of them for the ranges considered in this study.

Structural and Kinetic Characterization of the Intrinsically Disordered Protein SeV NTAIL through Enhanced Sampling Simulations.

PubMed

Bernetti, Mattia; Masetti, Matteo; Pietrucci, Fabio; Blackledge, Martin; Jensen, Malene Ringkjobing; Recanatini, Maurizio; Mollica, Luca; Cavalli, Andrea

2017-10-19

Intrinsically disordered proteins (IDPs) are emerging as an important class of the proteome. Being able to interact with different molecular targets, they participate in many physiological and pathological activities. However, due to their intrinsically heterogeneous nature, determining the equilibrium properties of IDPs is still a challenge for biophysics. Herein, we applied state-of-the-art enhanced sampling methods to Sev N TAIL , a test case of IDPs, and constructed a bin-based kinetic model to unveil the underlying kinetics. To validate our simulation strategy, we compared the predicted NMR properties against available experimental data. Our simulations reveal a rough free-energy surface comprising multiple local minima, which are separated by low energy barriers. Moreover, we identified interconversion rates between the main kinetic states, which lie in the sub-μs time scales, as suggested in previous works for Sev N TAIL . Therefore, the emerging picture is in agreement with the atomic-level properties possessed by the free IDP in solution. By providing both a thermodynamic and kinetic characterization of this IDP test case, our study demonstrates how computational methods can be effective tools for studying this challenging class of proteins.

Single-chain behavior of poly(3-hexylthiophene)

NASA Astrophysics Data System (ADS)

Ivanov, Momchil; Gross, Jonathan; Janke, Wolfhard

2017-03-01

Poly(3-hexylthiophene) (P3HT) has been in the focus of recent studies due to its promising future use in organic photovoltaics, electronics and photonics. Recent publications investigate the melt behavior of P3HT, its interaction with other molecules, mainly various fullerene derivates, and isolated chains interacting with substrates. In this work we lay the focus on the single-chain properties of P3HT in vacuum. We compare structural properties obtained from simulations using two coarse-grained models and an atomistic model of the polymer for various chain lengths and temperatures.

Simulation of the mulltizones clastic reservoir: A case study of Upper Qishn Clastic Member, Masila Basin-Yemen

NASA Astrophysics Data System (ADS)

Khamis, Mohamed; Marta, Ebrahim Bin; Al Natifi, Ali; Fattah, Khaled Abdel; Lashin, Aref

2017-06-01

The Upper Qishn Clastic Member is one of the main oil-bearing reservoirs that are located at Masila Basin-Yemen. It produces oil from many zones with different reservoir properties. The aim of this study is to simulate and model the Qishn sandstone reservoir to provide more understanding of its properties. The available, core plugs, petrophysical, PVT, pressure and production datasets, as well as the seismic structural and geologic information, are all integrated and used in the simulation process. Eclipse simulator was used as a powerful tool for reservoir modeling. A simplified approach based on a pseudo steady-state productivity index and a material balance relationship between the aquifer pressure and the cumulative influx, is applied. The petrophysical properties of the Qishn sandstone reservoir are mainly investigated based on the well logging and core plug analyses. Three reservoir zones of good hydrocarbon potentiality are indicated and named from above to below as S1A, S1C and S2. Among of these zones, the S1A zone attains the best petrophysical and reservoir quality properties. It has an average hydrocarbon saturation of more than 65%, high effective porosity up to 20% and good permeability record (66 mD). The reservoir structure is represented by faulted anticline at the middle of the study with a down going decrease in geometry from S1A zone to S2 zone. It is limited by NE-SW and E-W bounding faults, with a weak aquifer connection from the east. The analysis of pressure and PVT data has revealed that the reservoir fluid type is dead oil with very low gas liquid ratio (GLR). The simulation results indicate heterogeneous reservoir associated with weak aquifer, supported by high initial water saturation and high water cut. Initial oil in place is estimated to be around 628 MM BBL, however, the oil recovery during the period of production is very low (<10%) because of the high water cut due to the fractures associated with many faults. Hence, secondary and tertiary methods are needed to enhance the oil recovery. Water flooding is recommended as the first step of oil recovery enhancement by changing some of high water cut wells to injectors.

Lunar Dust Characterization Activity at GRC

NASA Technical Reports Server (NTRS)

Street, Kenneth W.

2008-01-01

The fidelity of lunar simulants as compared to actual regolith is evaluated using Figures of Merit (FOM) which are based on four criteria: Particle Size, Particle Shape, Composition, and Density of the bulk material. In practice, equipment testing will require other information about both the physical properties (mainly of the dust fraction) and composition as a function of particle size. At Glenn Research Center (GRC) we are involved in evaluating a number of simulant properties of consequence to testing of lunar equipment in a relevant environment, in order to meet Technology Readiness Level (TRL) 6 criteria. Bulk regolith has been characterized for many decades, but surprisingly little work has been done on the dust fraction (particles less than 20 micrometers in diameter). GRC is currently addressing the information shortfall by characterizing the following physical properties: Particle Size Distribution, Adhesion, Abrasivity, Surface Energy, Magnetic Susceptibility, Tribocharging and Surface Chemistry/Reactivity. Since some of these properties are also dependent on the size of the particles we have undertaken the construction of a six stage axial cyclone particle separator to fractionate dust into discrete particle size distributions for subsequent evaluation of these properties. An introduction to this work and progress to date will be presented.

Black Sea thermohaline properties: Long‐term trends and variations

PubMed Central

Stips, A.; Garcia‐Gorriz, E.; Macias Moy, D.

2017-01-01

Abstract The current knowledge about spatial and temporal dynamics of the Black Sea's thermohaline structure is incomplete because of missing data and sparse distribution of existing measurements in space and time. This study presents 56 year continuous simulations of the Black Sea's hydrodynamics using the 3D General Estuarine Transport Model (GETM), without incorporating any relaxation toward climatological or observational data fields. This property of the model allows us to estimate independent temporal trends, in addition to resolving the spatial structure. The simulations suggest that the intermediate layer temperature is characterized by a weak positive trend (warming), whereas the surface temperature does not show a clear linear trend. Different salinity trends have been established at the surface (negative), upper (weaker negative) and main halocline (positive). Three distinct dynamic periods are identified (1960–1970, 1970–1995, 1995–2015), which exhibit pronounced changes in the Black Sea's thermohaline properties and basin circulation. Strengthening of the main cyclonic circulation, accompanied by intensification of the mesoscale anticyclonic eddy formation is found. Both events strongly affect the sea surface salinity but contribute in opposing directions. Specifically, strong composite large‐scale circulation leads to an increase in sea surface salinity, while enhanced formation of mesoscale anticyclones decreases it. Salinity evolution with time is thus the result of the competition of these two opposing yet interdependent processes. PMID:28989833

Effects of data assimilation on the global aerosol key optical properties simulations

NASA Astrophysics Data System (ADS)

Yin, Xiaomei; Dai, Tie; Schutgens, Nick A. J.; Goto, Daisuke; Nakajima, Teruyuki; Shi, Guangyu

2016-09-01

We present the one month results of global aerosol optical properties for April 2006, using the Spectral Radiation Transport Model for Aerosol Species (SPRINTARS) coupled with the Non-hydrostatic ICosahedral Atmospheric Model (NICAM), by assimilating Moderate Resolution Imaging Spectroradiometer (MODIS) aerosol optical depth (AOD) with Local Ensemble Transform Kalman Filter (LETKF). The simulated AOD, Ångström Exponent (AE) and single scattering albedo (SSA) are validated by independent Aerosol Robotic Network (AERONET) observations over the global sites. The data assimilation has the strongest positive effect on the AOD simulation and slight positive influences on the AE and SSA simulations. For the time-averaged globally spatial distribution, the data assimilation increases the model skill score (S) of AOD, AE, and SSA from 0.55, 0.92, and 0.75 to 0.79, 0.94, and 0.80, respectively. Over the North Africa (NAF) and Middle East region where the aerosol composition is simple (mainly dust), the simulated AODs are best improved by the data assimilation, indicating the assimilation correctly modifies the wrong dust burdens caused by the uncertainties of the dust emission parameterization. Assimilation also improves the simulation of the temporal variations of the aerosol optical properties over the AERONET sites, with improved S at 60 (62%), 45 (55%) and 11 (50%) of 97, 82 and 22 sites for AOD, AE and SSA. By analyzing AOD and AE at five selected sites with best S improvement, this study further indicates that the assimilation can reproduce short duration events and ratios between fine and coarse aerosols more accurately.

Optical properties of non-spherical desert dust particles in the terrestrial infrared - An asymptotic approximation approach

NASA Astrophysics Data System (ADS)

Klüser, Lars; Di Biagio, Claudia; Kleiber, Paul D.; Formenti, Paola; Grassian, Vicki H.

2016-07-01

Optical properties (extinction efficiency, single scattering albedo, asymmetry parameter and scattering phase function) of five different desert dust minerals have been calculated with an asymptotic approximation approach (AAA) for non-spherical particles. The AAA method combines Rayleigh-limit approximations with an asymptotic geometric optics solution in a simple and straightforward formulation. The simulated extinction spectra have been compared with classical Lorenz-Mie calculations as well as with laboratory measurements of dust extinction. This comparison has been done for single minerals and with bulk dust samples collected from desert environments. It is shown that the non-spherical asymptotic approximation improves the spectral extinction pattern, including position of the extinction peaks, compared to the Lorenz-Mie calculations for spherical particles. Squared correlation coefficients from the asymptotic approach range from 0.84 to 0.96 for the mineral components whereas the corresponding numbers for Lorenz-Mie simulations range from 0.54 to 0.85. Moreover the blue shift typically found in Lorenz-Mie results is not present in the AAA simulations. The comparison of spectra simulated with the AAA for different shape assumptions suggests that the differences mainly stem from the assumption of the particle shape and not from the formulation of the method itself. It has been shown that the choice of particle shape strongly impacts the quality of the simulations. Additionally, the comparison of simulated extinction spectra with bulk dust measurements indicates that within airborne dust the composition may be inhomogeneous over the range of dust particle sizes, making the calculation of reliable radiative properties of desert dust even more complex.

Prediction of meat spectral patterns based on optical properties and concentrations of the major constituents.

PubMed

ElMasry, Gamal; Nakauchi, Shigeki

2016-03-01

A simulation method for approximating spectral signatures of minced meat samples was developed depending on concentrations and optical properties of the major chemical constituents. Minced beef samples of different compositions scanned on a near-infrared spectroscopy and on a hyperspectral imaging system were examined. Chemical composition determined heuristically and optical properties collected from authenticated references were simulated to approximate samples' spectral signatures. In short-wave infrared range, the resulting spectrum equals the sum of the absorption of three individual absorbers, that is, water, protein, and fat. By assuming homogeneous distributions of the main chromophores in the mince samples, the obtained absorption spectra are found to be a linear combination of the absorption spectra of the major chromophores present in the sample. Results revealed that developed models were good enough to derive spectral signatures of minced meat samples with a reasonable level of robustness of a high agreement index value more than 0.90 and ratio of performance to deviation more than 1.4.

1D-Var multilayer assimilation of X-band SAR data into a detailed snowpack model

NASA Astrophysics Data System (ADS)

Phan, X. V.; Ferro-Famil, L.; Gay, M.; Durand, Y.; Dumont, M.; Morin, S.; Allain, S.; D'Urso, G.; Girard, A.

2014-10-01

The structure and physical properties of a snowpack and their temporal evolution may be simulated using meteorological data and a snow metamorphism model. Such an approach may meet limitations related to potential divergences and accumulated errors, to a limited spatial resolution, to wind or topography-induced local modulations of the physical properties of a snow cover, etc. Exogenous data are then required in order to constrain the simulator and improve its performance over time. Synthetic-aperture radars (SARs) and, in particular, recent sensors provide reflectivity maps of snow-covered environments with high temporal and spatial resolutions. The radiometric properties of a snowpack measured at sufficiently high carrier frequencies are known to be tightly related to some of its main physical parameters, like its depth, snow grain size and density. SAR acquisitions may then be used, together with an electromagnetic backscattering model (EBM) able to simulate the reflectivity of a snowpack from a set of physical descriptors, in order to constrain a physical snowpack model. In this study, we introduce a variational data assimilation scheme coupling TerraSAR-X radiometric data into the snowpack evolution model Crocus. The physical properties of a snowpack, such as snow density and optical diameter of each layer, are simulated by Crocus, fed by the local reanalysis of meteorological data (SAFRAN) at a French Alpine location. These snowpack properties are used as inputs of an EBM based on dense media radiative transfer (DMRT) theory, which simulates the total backscattering coefficient of a dry snow medium at X and higher frequency bands. After evaluating the sensitivity of the EBM to snowpack parameters, a 1D-Var data assimilation scheme is implemented in order to minimize the discrepancies between EBM simulations and observations obtained from TerraSAR-X acquisitions by modifying the physical parameters of the Crocus-simulated snowpack. The algorithm then re-initializes Crocus with the modified snowpack physical parameters, allowing it to continue the simulation of snowpack evolution, with adjustments based on remote sensing information. This method is evaluated using multi-temporal TerraSAR-X images acquired over the specific site of the Argentière glacier (Mont-Blanc massif, French Alps) to constrain the evolution of Crocus. Results indicate that X-band SAR data can be taken into account to modify the evolution of snowpack simulated by Crocus.

Morpho-kinematic properties of field S0 bulges in the CALIFA survey

NASA Astrophysics Data System (ADS)

Méndez-Abreu, J.; Aguerri, J. A. L.; Falcón-Barroso, J.; Ruiz-Lara, T.; Sánchez-Menguiano, L.; de Lorenzo-Cáceres, A.; Costantin, L.; Catalán-Torrecilla, C.; Zhu, L.; Sánchez-Blazquez, P.; Florido, E.; Corsini, E. M.; Wild, V.; Lyubenova, M.; van de Ven, G.; Sánchez, S. F.; Bland-Hawthorn, J.; Galbany, L.; García-Benito, R.; García-Lorenzo, B.; González Delgado, R. M.; López-Sánchez, A. R.; Marino, R. A.; Márquez, I.; Ziegler, B.; Califa Collaboration

2018-02-01

We study a sample of 28 S0 galaxies extracted from the integral field spectroscopic (IFS) survey Calar Alto Legacy Integral Field Area. We combine an accurate two-dimensional (2D) multicomponent photometric decomposition with the IFS kinematic properties of their bulges to understand their formation scenario. Our final sample is representative of S0s with high stellar masses (M⋆/M⊙ > 1010). They lay mainly on the red sequence and live in relatively isolated environments similar to that of the field and loose groups. We use our 2D photometric decomposition to define the size and photometric properties of the bulges, as well as their location within the galaxies. We perform mock spectroscopic simulations mimicking our observed galaxies to quantify the impact of the underlying disc on our bulge kinematic measurements (λ and v/σ). We compare our bulge corrected kinematic measurements with the results from Schwarzschild dynamical modelling. The good agreement confirms the robustness of our results and allows us to use bulge deprojected values of λ and v/σ. We find that the photometric (n and B/T) and kinematic (v/σ and λ) properties of our field S0 bulges are not correlated. We demonstrate that this morpho-kinematic decoupling is intrinsic to the bulges and it is not due to projection effects. We conclude that photometric diagnostics to separate different types of bulges (disc-like versus classical) might not be useful for S0 galaxies. The morpho-kinematics properties of S0 bulges derived in this paper suggest that they are mainly formed by dissipational processes happening at high redshift, but dedicated high-resolution simulations are necessary to better identify their origin.

Possibilities of rock constitutive modelling and simulations

NASA Astrophysics Data System (ADS)

Baranowski, Paweł; Małachowski, Jerzy

2018-01-01

The paper deals with a problem of rock finite element modelling and simulation. The main intention of authors was to present possibilities of different approaches in case of rock constitutive modelling. For this purpose granite rock was selected, due to its wide mechanical properties recognition and prevalence in literature. Two significantly different constitutive material models were implemented to simulate the granite fracture in various configurations: Johnson - Holmquist ceramic model which is very often used for predicting rock and other brittle materials behavior, and a simple linear elastic model with a brittle failure which can be used for simulating glass fracturing. Four cases with different loading conditions were chosen to compare the aforementioned constitutive models: uniaxial compression test, notched three-point-bending test, copper ball impacting a block test and small scale blasting test.

Parallel Grand Canonical Monte Carlo (ParaGrandMC) Simulation Code

NASA Technical Reports Server (NTRS)

Yamakov, Vesselin I.

2016-01-01

This report provides an overview of the Parallel Grand Canonical Monte Carlo (ParaGrandMC) simulation code. This is a highly scalable parallel FORTRAN code for simulating the thermodynamic evolution of metal alloy systems at the atomic level, and predicting the thermodynamic state, phase diagram, chemical composition and mechanical properties. The code is designed to simulate multi-component alloy systems, predict solid-state phase transformations such as austenite-martensite transformations, precipitate formation, recrystallization, capillary effects at interfaces, surface absorption, etc., which can aid the design of novel metallic alloys. While the software is mainly tailored for modeling metal alloys, it can also be used for other types of solid-state systems, and to some degree for liquid or gaseous systems, including multiphase systems forming solid-liquid-gas interfaces.

Numerical Simulation of Thermal Performance of Glass-Fibre-Reinforced Polymer

NASA Astrophysics Data System (ADS)

Zhao, Yuchao; Jiang, Xu; Zhang, Qilin; Wang, Qi

2017-10-01

Glass-Fibre-Reinforced Polymer (GFRP), as a developing construction material, has a rapidly increasing application in civil engineering especially bridge engineering area these years, mainly used as decorating materials and reinforcing bars for now. Compared with traditional construction material, these kinds of composite material have obvious advantages such as high strength, low density, resistance to corrosion and ease of processing. There are different processing methods to form members, such as pultrusion and resin transfer moulding (RTM) methods, which process into desired shape directly through raw material; meanwhile, GFRP, as a polymer composite, possesses several particular physical and mechanical properties, and the thermal property is one of them. The matrix material, polymer, performs special after heated and endue these composite material a potential hot processing property, but also a poor fire resistance. This paper focuses on thermal performance of GFRP as panels and corresponding researches are conducted. First, dynamic thermomechanical analysis (DMA) experiment is conducted to obtain the glass transition temperature (Tg) of the object GFRP, and the curve of bending elastic modulus with temperature is calculated according to the experimental data. Then compute and estimate the values of other various thermal parameters through DMA experiment and other literatures, and conduct numerical simulation under two condition respectively: (1) the heat transfer process of GFRP panel in which the panel would be heated directly on the surface above Tg, and the hot processing under this temperature field; (2) physical and mechanical performance of GFRP panel under fire condition. Condition (1) is mainly used to guide the development of high temperature processing equipment, and condition (2) indicates that GFRP’s performance under fire is unsatisfactory, measures must be taken when being adopted. Since composite materials’ properties differ from each other and their high temperature parameters can’t be obtained through common methods, some parameters are estimated, the simulation is to guide the actual high temperature experiment, and the parameters will also be adjusted by then.

Kirkwood–Buff integrals for ideal solutions

PubMed Central

Ploetz, Elizabeth A.; Bentenitis, Nikolaos; Smith, Paul E.

2010-01-01

The Kirkwood–Buff (KB) theory of solutions is a rigorous theory of solution mixtures which relates the molecular distributions between the solution components to the thermodynamic properties of the mixture. Ideal solutions represent a useful reference for understanding the properties of real solutions. Here, we derive expressions for the KB integrals, the central components of KB theory, in ideal solutions of any number of components corresponding to the three main concentration scales. The results are illustrated by use of molecular dynamics simulations for two binary solutions mixtures, benzene with toluene, and methanethiol with dimethylsulfide, which closely approach ideal behavior, and a binary mixture of benzene and methanol which is nonideal. Simulations of a quaternary mixture containing benzene, toluene, methanethiol, and dimethylsulfide suggest this system displays ideal behavior and that ideal behavior is not limited to mixtures containing a small number of components. PMID:20441282

Multi-dimensional, fully implicit, exactly conserving electromagnetic particle-in-cell simulations in curvilinear geometry

NASA Astrophysics Data System (ADS)

Chen, Guangye; Chacon, Luis

2015-11-01

We discuss a new, conservative, fully implicit 2D3V Vlasov-Darwin particle-in-cell algorithm in curvilinear geometry for non-radiative, electromagnetic kinetic plasma simulations. Unlike standard explicit PIC schemes, fully implicit PIC algorithms are unconditionally stable and allow exact discrete energy and charge conservation. Here, we extend these algorithms to curvilinear geometry. The algorithm retains its exact conservation properties in curvilinear grids. The nonlinear iteration is effectively accelerated with a fluid preconditioner for weakly to modestly magnetized plasmas, which allows efficient use of large timesteps, O (√{mi/me}c/veT) larger than the explicit CFL. In this presentation, we will introduce the main algorithmic components of the approach, and demonstrate the accuracy and efficiency properties of the algorithm with various numerical experiments in 1D (slow shock) and 2D (island coalescense).

Modeling the mechanics of cells in the cell-spreading process driven by traction forces

NASA Astrophysics Data System (ADS)

Fang, Yuqiang; Lai, King W. C.

2016-04-01

Mechanical properties of cells and their mechanical interaction with the extracellular environments are main factors influencing cellular function, thus indicating the progression of cells in different disease states. By considering the mechanical interactions between cell adhesion molecules and the extracellular environment, we developed a cell mechanical model that can characterize the mechanical changes in cells during cell spreading. A cell model was established that consisted of various main subcellular components, including cortical cytoskeleton, nuclear envelope, actin filaments, intermediate filaments, and microtubules. We demonstrated the structural changes in subcellular components and the changes in spreading areas during cell spreading driven by traction forces. The simulation of nanoindentation tests was conducted by integrating the indenting force to the cell model. The force-indentation curve of the cells at different spreading states was simulated, and the results showed that cell stiffness increased with increasing traction forces, which were consistent with the experimental results. The proposed cell mechanical model provides a strategy to investigate the mechanical interactions of cells with the extracellular environments through the adhesion molecules and to reveal the cell mechanical properties at the subcellular level as cells shift from the suspended state to the adherent state.

Modeling the mechanics of cells in the cell-spreading process driven by traction forces.

PubMed

Fang, Yuqiang; Lai, King W C

2016-04-01

Mechanical properties of cells and their mechanical interaction with the extracellular environments are main factors influencing cellular function, thus indicating the progression of cells in different disease states. By considering the mechanical interactions between cell adhesion molecules and the extracellular environment, we developed a cell mechanical model that can characterize the mechanical changes in cells during cell spreading. A cell model was established that consisted of various main subcellular components, including cortical cytoskeleton, nuclear envelope, actin filaments, intermediate filaments, and microtubules. We demonstrated the structural changes in subcellular components and the changes in spreading areas during cell spreading driven by traction forces. The simulation of nanoindentation tests was conducted by integrating the indenting force to the cell model. The force-indentation curve of the cells at different spreading states was simulated, and the results showed that cell stiffness increased with increasing traction forces, which were consistent with the experimental results. The proposed cell mechanical model provides a strategy to investigate the mechanical interactions of cells with the extracellular environments through the adhesion molecules and to reveal the cell mechanical properties at the subcellular level as cells shift from the suspended state to the adherent state.

Ab Initio Study of Electronic Excitation Effects on SrTiO 3

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

Zhao, Shijun; Zhang, Yanwen; Weber, William J.

Interaction of energetic ions or lasers with solids often induces electronic excitations that may modify material properties significantly. In this study, effects of electronic excitations on strontium titanate SrTiO 3 (STO) are investigated based on first-principles calculations. The lattice structure, electronic properties, lattice vibrational frequencies, and dynamical stabilities are studied in detail. The results suggest that electronic excitation induces charge redistribution that is mainly observed in Ti–O bonds. The electronic band gap increases with increasing electronic excitation, as excitation mainly induces depopulation of Ti 3d states. Phonon analysis indicates that there is a large phonon band gap induced by electronicmore » excitation because of the changes in the vibrational properties of Ti and O atoms. In addition, a new peak appears in the phonon density of states with imaginary frequencies, an indication of lattice instability. Further dynamics simulations confirm that STO undergoes transition to an amorphous structure under strong electronic excitations. In conclusion, the optical properties of STO under electronic excitation are consistent with the evolution of atomic and electronic structures, which suggests a possibility to probe the properties of STO in nonequilibrium state using optical measurement.« less

Ab Initio Study of Electronic Excitation Effects on SrTiO 3

DOE PAGES

Zhao, Shijun; Zhang, Yanwen; Weber, William J.

2017-11-14

Interaction of energetic ions or lasers with solids often induces electronic excitations that may modify material properties significantly. In this study, effects of electronic excitations on strontium titanate SrTiO 3 (STO) are investigated based on first-principles calculations. The lattice structure, electronic properties, lattice vibrational frequencies, and dynamical stabilities are studied in detail. The results suggest that electronic excitation induces charge redistribution that is mainly observed in Ti–O bonds. The electronic band gap increases with increasing electronic excitation, as excitation mainly induces depopulation of Ti 3d states. Phonon analysis indicates that there is a large phonon band gap induced by electronicmore » excitation because of the changes in the vibrational properties of Ti and O atoms. In addition, a new peak appears in the phonon density of states with imaginary frequencies, an indication of lattice instability. Further dynamics simulations confirm that STO undergoes transition to an amorphous structure under strong electronic excitations. In conclusion, the optical properties of STO under electronic excitation are consistent with the evolution of atomic and electronic structures, which suggests a possibility to probe the properties of STO in nonequilibrium state using optical measurement.« less

Mineralization behavior and interface properties of BG-PVA/bone composite implants in simulated body fluid.

PubMed

Ma, Yanxuan; Zheng, Yudong; Huang, Xiaoshan; Xi, Tingfei; Lin, Xiaodan; Han, Dongfei; Song, Wenhui

2010-04-01

Due to the non-bioactivity and poor conjunction performance of present cartilage prostheses, the main work here is to develop the bioactive glass-polyvinyl alcohol hydrogel articular cartilage/bone (BG-PVA/bone) composite implants. The essential criterion for a biomaterial to bond with living bone is well-matched mechanical properties as well as biocompatibility and bioactivity. In vitro studies on the formation of a surface layer of carbonate hydroxyl apatite (HCA) and the corresponding variation of the properties of biomaterials are imperative for their clinical application. In this paper, the mineralization behavior and variation of the interface properties of BG-PVA/bone composites were studied in vitro by using simulated body fluid (SBF). The mineralization and HCA layer formed on the interface between the BG-PVA hydrogel and bone in SBF could provide the composites with bioactivity and firmer combination. The compression property, shear strength and interface morphology of BG-PVA/bone composite implants varying with the immersion time in SBF were characterized. Also, the influence laws of the immersion time, content of BG in the composites and aperture of bones to the mineralization behavior and interface properties were investigated. The good mineralization behavior and enhanced conjunction performance of BG-PVA/bone composites demonstrated that this kind of composite implant might be more appropriate cartilage replacements.

Analysis of BJ493 diesel engine lubrication system properties

NASA Astrophysics Data System (ADS)

Liu, F.

2017-12-01

The BJ493ZLQ4A diesel engine design is based on the primary model of BJ493ZLQ3, of which exhaust level is upgraded to the National GB5 standard due to the improved design of combustion and injection systems. Given the above changes in the diesel lubrication system, its improved properties are analyzed in this paper. According to the structures, technical parameters and indices of the lubrication system, the lubrication system model of BJ493ZLQ4A diesel engine was constructed using the Flowmaster flow simulation software. The properties of the diesel engine lubrication system, such as the oil flow rate and pressure at different rotational speeds were analyzed for the schemes involving large- and small-scale oil filters. The calculated values of the main oil channel pressure are in good agreement with the experimental results, which verifies the proposed model feasibility. The calculation results show that the main oil channel pressure and maximum oil flow rate values for the large-scale oil filter scheme satisfy the design requirements, while the small-scale scheme yields too low main oil channel’s pressure and too high. Therefore, application of small-scale oil filters is hazardous, and the large-scale scheme is recommended.

Resonance properties of Ag-ZnO nanostructures at terahertz frequencies

PubMed Central

Sanchez, John E.; Díaz de León, Ramón; Mendoza-Santoyo, Fernando; González, Gabriel; José-Yacaman, Miguel; Ponce, Arturo; González, Francisco Javier

2015-01-01

Nanoantennas have been fabricated by scaling down traditional antenna designs using nanolithographic techniques and testing them at different optical wavelengths, these particular nanoantennas have shown responses in a broad range of frequencies going from visible wavelengths to the range of the terahertz. Some self-assembled nanostructures exist that exhibit similar shapes and properties to those of traditional antenna structures. In this work the emission and absorption properties of self-assembled nanostructures made of zinc oxide nanorods on silver nanowires, which resemble traditional dipole antennas, were measured and simulated in order to test their antenna performance. These structures show resonant properties in the 10-120 THz range, with the main resonance at 60 THz. The radiation pattern of these nanostructures was also obtained by numerical simulations, and it is shown that it can be tailored to increase or decrease its directivity as a function of the location of the energy source of excitation. Experimental measurements were performed by Raman spectroscopy and Fourier Transform Infrared Spectroscopy (FTIR) in order to show existing vibrational frequencies at the resonant frequencies of the nanostructures, measurements were made from ~9 to 103 THz and the results were in agreement with the simulations. These characteristics make these metal-semiconductor Ag/ZnO nanostructures useful as self-assembled nanoantennas in applications such as terahertz spectroscopy and sensing at terahertz frequencies. PMID:26406710

Molecular dynamics simulations of stratum corneum lipid models: fatty acids and cholesterol.

PubMed

Höltje, M; Förster, T; Brandt, B; Engels, T; von Rybinski, W; Höltje, H D

2001-03-09

We report the results of an investigation on stratum corneum lipids, which present the main barrier of the skin. Molecular dynamics simulations, thermal analysis and FTIR measurements were applied. The primary objective of this work was to study the effect of cholesterol on skin structure and dynamics. Two molecular models were constructed, a free fatty acid bilayer (stearic acid, palmitic acid) and a fatty acid/cholesterol mixture at a 1:1 molar ratio. Our simulations were performed at constant pressure and temperature on a nanosecond time scale. The resulting model structures were characterized by calculating surface areas per headgroup, conformational properties, atom densities and order parameters of the fatty acids. Analysis of the simulations indicates that the free fatty acid fraction of stratum corneum lipids stays in a highly ordered crystalline state at skin temperatures. The phase behavior is strongly influenced when cholesterol is added. Cholesterol smoothes the rigid phases of the fatty acids: the order of the hydrocarbon tails (mainly of the last eight bonds) is reduced, the area per molecule becomes larger, the fraction of trans dihedrals is lower and the hydrophobic thickness is reduced. The simulation results are in good agreement with our experimental data from FTIR analysis and NIR-FT Raman spectroscopy.

Molecular Dynamics Simulations of Carbon Nanotubes in Water

NASA Technical Reports Server (NTRS)

Walther, J. H.; Jaffe, R.; Halicioglu, T.; Koumoutsakos, P.

2000-01-01

We study the hydrophobic/hydrophilic behavior of carbon nanotubes using molecular dynamics simulations. The energetics of the carbon-water interface are mainly dispersive but in the present study augmented with a carbon quadrupole term acting on the charge sites of the water. The simulations indicate that this contribution is negligible in terms of modifying the structural properties of water at the interface. Simulations of two carbon nanotubes in water display a wetting and drying of the interface between the nanotubes depending on their initial spacing. Thus, initial tube spacings of 7 and 8 A resulted in a drying of the interface whereas spacing of > 9 A remain wet during the course of the simulation. Finally, we present a novel particle-particle-particle-mesh algorithm for long range potentials which allows for general (curvilinear) meshes and "black-box" fast solvers by adopting an influence matrix technique.

Assessment of Polarimetric SAR Interferometry for Improving Ship Classification based on Simulated Data

PubMed Central

Margarit, Gerard; Mallorqui, Jordi J.

2008-01-01

This paper uses a complete and realistic SAR simulation processing chain, GRECOSAR, to study the potentialities of Polarimetric SAR Interferometry (POLInSAR) in the development of new classification methods for ships. Its high processing efficiency and scenario flexibility have allowed to develop exhaustive scattering studies. The results have revealed, first, vessels' geometries can be described by specific combinations of Permanent Polarimetric Scatterers (PePS) and, second, each type of vessel could be characterized by a particular spatial and polarimetric distribution of PePS. Such properties have been recently exploited to propose a new Vessel Classification Algorithm (VCA) working with POLInSAR data, which, according to several simulation tests, may provide promising performance in real scenarios. Along the paper, explanation of the main steps summarizing the whole research activity carried out with ships and GRECOSAR are provided as well as examples of the main results and VCA validation tests. Special attention will be devoted to the new improvements achieved, which are related to simulations processing a new and highly realistic sea surface model. The paper will show that, for POLInSAR data with fine resolution, VCA can help to classify ships with notable robustness under diverse and adverse observation conditions. PMID:27873954

Strong control of Southern Ocean cloud reflectivity by ice-nucleating particles.

PubMed

Vergara-Temprado, Jesús; Miltenberger, Annette K; Furtado, Kalli; Grosvenor, Daniel P; Shipway, Ben J; Hill, Adrian A; Wilkinson, Jonathan M; Field, Paul R; Murray, Benjamin J; Carslaw, Ken S

2018-03-13

Large biases in climate model simulations of cloud radiative properties over the Southern Ocean cause large errors in modeled sea surface temperatures, atmospheric circulation, and climate sensitivity. Here, we combine cloud-resolving model simulations with estimates of the concentration of ice-nucleating particles in this region to show that our simulated Southern Ocean clouds reflect far more radiation than predicted by global models, in agreement with satellite observations. Specifically, we show that the clouds that are most sensitive to the concentration of ice-nucleating particles are low-level mixed-phase clouds in the cold sectors of extratropical cyclones, which have previously been identified as a main contributor to the Southern Ocean radiation bias. The very low ice-nucleating particle concentrations that prevail over the Southern Ocean strongly suppress cloud droplet freezing, reduce precipitation, and enhance cloud reflectivity. The results help explain why a strong radiation bias occurs mainly in this remote region away from major sources of ice-nucleating particles. The results present a substantial challenge to climate models to be able to simulate realistic ice-nucleating particle concentrations and their effects under specific meteorological conditions. Copyright © 2018 the Author(s). Published by PNAS.

Research and development of a control system for multi axis cooperative motion based on PMAC

NASA Astrophysics Data System (ADS)

Guo, Xiao-xiao; Dong, Deng-feng; Zhou, Wei-hu

2017-10-01

Based on Programmable Multi-axes Controller (PMAC), a design of a multi axis motion control system for the simulator of spatial targets' dynamic optical properties is proposed. According to analysis the properties of spatial targets' simulator motion control system, using IPC as the main control layer, TurboPMAC2 as the control layer to meet coordinated motion control, data acquisition and analog output. A simulator using 5 servomotors which is connected with speed reducers to drive the output axis was implemented to simulate the motion of both the sun and the space target. Based on PMAC using PID and a notch filter algorithm, negative feedback, the speed and acceleration feed forward algorithm to satisfy the axis' requirements of the good stability and high precision at low speeds. In the actual system, it shows that the velocity precision is higher than 0.04 s ° and the precision of repetitive positioning is better than 0.006° when each axis is at a low-speed. Besides, the system achieves the control function of multi axis coordinated motion. The design provides an important technical support for detecting spatial targets, also promoting the theoretical research.

The application of immune genetic algorithm in main steam temperature of PID control of BP network

NASA Astrophysics Data System (ADS)

Li, Han; Zhen-yu, Zhang

In order to overcome the uncertainties, large delay, large inertia and nonlinear property of the main steam temperature controlled object in the power plant, a neural network intelligent PID control system based on immune genetic algorithm and BP neural network is designed. Using the immune genetic algorithm global search optimization ability and good convergence, optimize the weights of the neural network, meanwhile adjusting PID parameters using BP network. The simulation result shows that the system is superior to conventional PID control system in the control of quality and robustness.

Leader neurons in leaky integrate and fire neural network simulations.

PubMed

Zbinden, Cyrille

2011-10-01

In this paper, we highlight the topological properties of leader neurons whose existence is an experimental fact. Several experimental studies show the existence of leader neurons in population bursts of activity in 2D living neural networks (Eytan and Marom, J Neurosci 26(33):8465-8476, 2006; Eckmann et al., New J Phys 10(015011), 2008). A leader neuron is defined as a neuron which fires at the beginning of a burst (respectively network spike) more often than we expect by chance considering its mean firing rate. This means that leader neurons have some burst triggering power beyond a chance-level statistical effect. In this study, we characterize these leader neuron properties. This naturally leads us to simulate neural 2D networks. To build our simulations, we choose the leaky integrate and fire (lIF) neuron model (Gerstner and Kistler 2002; Cessac, J Math Biol 56(3):311-345, 2008), which allows fast simulations (Izhikevich, IEEE Trans Neural Netw 15(5):1063-1070, 2004; Gerstner and Naud, Science 326:379-380, 2009). The dynamics of our lIF model has got stable leader neurons in the burst population that we simulate. These leader neurons are excitatory neurons and have a low membrane potential firing threshold. Except for these two first properties, the conditions required for a neuron to be a leader neuron are difficult to identify and seem to depend on several parameters involved in the simulations themselves. However, a detailed linear analysis shows a trend of the properties required for a neuron to be a leader neuron. Our main finding is: A leader neuron sends signals to many excitatory neurons as well as to few inhibitory neurons and a leader neuron receives only signals from few other excitatory neurons. Our linear analysis exhibits five essential properties of leader neurons each with different relative importance. This means that considering a given neural network with a fixed mean number of connections per neuron, our analysis gives us a way of predicting which neuron is a good leader neuron and which is not. Our prediction formula correctly assesses leadership for at least ninety percent of neurons.

The effects of model composition design choices on high-fidelity simulations of motoneuron recruitment and firing behaviors

NASA Astrophysics Data System (ADS)

Allen, John M.; Elbasiouny, Sherif M.

2018-06-01

Objective. Computational models often require tradeoffs, such as balancing detail with efficiency; yet optimal balance should incorporate sound design features that do not bias the results of the specific scientific question under investigation. The present study examines how model design choices impact simulation results. Approach. We developed a rigorously-validated high-fidelity computational model of the spinal motoneuron pool to study three long-standing model design practices which have yet to be examined for their impact on motoneuron recruitment, firing rate, and force simulations. The practices examined were the use of: (1) generic cell models to simulate different motoneuron types, (2) discrete property ranges for different motoneuron types, and (3) biological homogeneity of cell properties within motoneuron types. Main results. Our results show that each of these practices accentuates conditions of motoneuron recruitment based on the size principle, and minimizes conditions of mixed and reversed recruitment orders, which have been observed in animal and human recordings. Specifically, strict motoneuron orderly size recruitment occurs, but in a compressed range, after which mixed and reverse motoneuron recruitment occurs due to the overlap in electrical properties of different motoneuron types. Additionally, these practices underestimate the motoneuron firing rates and force data simulated by existing models. Significance. Our results indicate that current modeling practices increase conditions of motoneuron recruitment based on the size principle, and decrease conditions of mixed and reversed recruitment order, which, in turn, impacts the predictions made by existing models on motoneuron recruitment, firing rate, and force. Additionally, mixed and reverse motoneuron recruitment generated higher muscle force than orderly size motoneuron recruitment in these simulations and represents one potential scheme to increase muscle efficiency. The examined model design practices, as well as the present results, are applicable to neuronal modeling throughout the nervous system.

Analysis and evaluation of WRF microphysical schemes for deep moist convection over south-eastern South America (SESA) using microwave satellite observations and radiative transfer simulations

NASA Astrophysics Data System (ADS)

Sol Galligani, Victoria; Wang, Die; Alvarez Imaz, Milagros; Salio, Paola; Prigent, Catherine

2017-10-01

In the present study, three meteorological events of extreme deep moist convection, characteristic of south-eastern South America, are considered to conduct a systematic evaluation of the microphysical parameterizations available in the Weather Research and Forecasting (WRF) model by undertaking a direct comparison between satellite-based simulated and observed microwave radiances. A research radiative transfer model, the Atmospheric Radiative Transfer Simulator (ARTS), is coupled with the WRF model under three different microphysical parameterizations (WSM6, WDM6 and Thompson schemes). Microwave radiometry has shown a promising ability in the characterization of frozen hydrometeors. At high microwave frequencies, however, frozen hydrometeors significantly scatter radiation, and the relationship between radiation and hydrometeor populations becomes very complex. The main difficulty in microwave remote sensing of frozen hydrometeor characterization is correctly characterizing this scattering signal due to the complex and variable nature of the size, composition and shape of frozen hydrometeors. The present study further aims at improving the understanding of frozen hydrometeor optical properties characteristic of deep moist convection events in south-eastern South America. In the present study, bulk optical properties are computed by integrating the single-scattering properties of the Liu(2008) discrete dipole approximation (DDA) single-scattering database across the particle size distributions parameterized by the different WRF schemes in a consistent manner, introducing the equal mass approach. The equal mass approach consists of describing the optical properties of the WRF snow and graupel hydrometeors with the optical properties of habits in the DDA database whose dimensions might be different (Dmax') but whose mass is conserved. The performance of the radiative transfer simulations is evaluated by comparing the simulations with the available coincident microwave observations up to 190 GHz (with observations from Tropical Rainfall Measuring Mission's (TRMM) Microwave Imager (TMI), Microwave Humidity Sounder (MHS) and Special Sensor Microwave Imager/Sounder (SSMI/S)) using the χ2 test. Good agreement is obtained with all observations provided special care is taken to represent the scattering properties of the snow and graupel species.

Review of current results in computational studies of hydrocarbon phase and transport properties in nanoporous structures

NASA Astrophysics Data System (ADS)

Stroev, N.; Myasnikov, A.

2017-12-01

This article provides a general overview of the main simulation results on the behavior of gas/liquids under confinement conditions, namely hydrocarbons in shale formations, and current understanding of such phenomena. In addition to the key effects, which different research groups obtained and which have to be taken into account during the creation of reservoir simulation software, a list of methods is briefly covered. Comprehensive understanding of both fluid phase equilibrium and transport properties in nanoscale structures is of great importance for many scientific and technical disciplines, especially for petroleum engineering considering the hydrocarbon behavior in complex shale formations, the development of which increases with time. Recent estimations show that a significant amount of resources are trapped inside organic matter and clays, which has extremely low permeability and yet great economic potential. The issue is not only of practical importance, as the existing conventional approaches by definition are unable to capture complicated physics phenomena for effective results, but it is also of fundamental value. The research of the processes connected with such deposits is necessary for both evaluations of petroleum reservoir deposits and hydrodynamic simulators. That is why the review is divided into two major parts—equilibrium states of hydrocarbons and their transport properties in highly confined conditions.

Cooperative Monocular-Based SLAM for Multi-UAV Systems in GPS-Denied Environments †

PubMed Central

Guerra, Edmundo

2018-01-01

This work presents a cooperative monocular-based SLAM approach for multi-UAV systems that can operate in GPS-denied environments. The main contribution of the work is to show that, using visual information obtained from monocular cameras mounted onboard aerial vehicles flying in formation, the observability properties of the whole system are improved. This fact is especially notorious when compared with other related visual SLAM configurations. In order to improve the observability properties, some measurements of the relative distance between the UAVs are included in the system. These relative distances are also obtained from visual information. The proposed approach is theoretically validated by means of a nonlinear observability analysis. Furthermore, an extensive set of computer simulations is presented in order to validate the proposed approach. The numerical simulation results show that the proposed system is able to provide a good position and orientation estimation of the aerial vehicles flying in formation. PMID:29701722

Macrostructure from Microstructure: Generating Whole Systems from Ego Networks

PubMed Central

Smith, Jeffrey A.

2014-01-01

This paper presents a new simulation method to make global network inference from sampled data. The proposed simulation method takes sampled ego network data and uses Exponential Random Graph Models (ERGM) to reconstruct the features of the true, unknown network. After describing the method, the paper presents two validity checks of the approach: the first uses the 20 largest Add Health networks while the second uses the Sociology Coauthorship network in the 1990's. For each test, I take random ego network samples from the known networks and use my method to make global network inference. I find that my method successfully reproduces the properties of the networks, such as distance and main component size. The results also suggest that simpler, baseline models provide considerably worse estimates for most network properties. I end the paper by discussing the bounds/limitations of ego network sampling. I also discuss possible extensions to the proposed approach. PMID:25339783

Enhanced thermoelectric performance of graphene nanoribbon-based devices

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

Hossain, Md Sharafat, E-mail: hossain@student.unimelb.edu.au; Huynh, Duc Hau; Nguyen, Phuong Duc

There have been numerous theoretical studies on exciting thermoelectric properties of graphene nano-ribbons (GNRs); however, most of these studies are mainly based on simulations. In this work, we measure and characterize the thermoelectric properties of GNRs and compare the results with theoretical predictions. Our experimental results verify that nano-structuring and patterning graphene into nano-ribbons significantly enhance its thermoelectric power, confirming previous predictions. Although patterning results in lower conductance (G), the overall power factor (S{sup 2}G) increases for nanoribbons. We demonstrate that edge roughness plays an important role in achieving such an enhanced performance and support it through first principles simulations.more » We show that uncontrolled edge roughness, which is considered detrimental in GNR-based electronic devices, leads to enhanced thermoelectric performance of GNR-based thermoelectric devices. The result validates previously reported theoretical studies of GNRs and demonstrates the potential of GNRs for the realization of highly efficient thermoelectric devices.« less

Cooperative Monocular-Based SLAM for Multi-UAV Systems in GPS-Denied Environments.

PubMed

Trujillo, Juan-Carlos; Munguia, Rodrigo; Guerra, Edmundo; Grau, Antoni

2018-04-26

This work presents a cooperative monocular-based SLAM approach for multi-UAV systems that can operate in GPS-denied environments. The main contribution of the work is to show that, using visual information obtained from monocular cameras mounted onboard aerial vehicles flying in formation, the observability properties of the whole system are improved. This fact is especially notorious when compared with other related visual SLAM configurations. In order to improve the observability properties, some measurements of the relative distance between the UAVs are included in the system. These relative distances are also obtained from visual information. The proposed approach is theoretically validated by means of a nonlinear observability analysis. Furthermore, an extensive set of computer simulations is presented in order to validate the proposed approach. The numerical simulation results show that the proposed system is able to provide a good position and orientation estimation of the aerial vehicles flying in formation.

A high-resolution oxygen A-band spectrometer (HABS) and its radiation closure

NASA Astrophysics Data System (ADS)

Min, Q.; Yin, B.; Li, S.; Berndt, J.; Harrison, L.; Joseph, E.; Duan, M.; Kiedron, P.

2014-02-01

The pressure dependence of oxygen A-band absorption enables the retrieval of the vertical profiles of aerosol and cloud properties from oxygen A-band spectrometry. To improve the understanding of oxygen A-band inversions and utility, we developed a high-resolution oxygen A-band spectrometer (HABS), and deployed it at Howard University Beltsville site during the NASA Discover Air-Quality Field Campaign in July 2011. The HABS has the ability to measure solar direct-beam and zenith diffuse radiation through a telescope automatically. It exhibits excellent performance: stable spectral response ratio, high signal-to-noise ratio (SNR), high spectrum resolution (0.16 nm), and high Out-of-Band Rejection (10-5). To evaluate the spectra performance of HABS, a HABS simulator has been developed by combing the discrete ordinates radiative transfer (DISORT) code with the High Resolution Transmission (HTRAN) database HITRAN2008. The simulator uses double-k approach to reduce the computational cost. The HABS measured spectra are consistent with the related simulated spectra. For direct-beam spectra, the confidence intervals (95%) of relative difference between measurements and simulation are (-0.06, 0.05) and (-0.08, 0.09) for solar zenith angles of 27° and 72°, respectively. The main differences between them occur at or near the strong oxygen absorption line centers. They are mainly caused by the noise/spikes of HABS measured spectra, as a result of combined effects of weak signal, low SNR, and errors in wavelength registration and absorption line parameters. The high-resolution oxygen A-band measurements from HABS can constrain the active radar retrievals for more accurate cloud optical properties, particularly for multi-layer clouds and for mixed-phase clouds.

Analysis of internal flows relative to the space shuttle main engine

NASA Technical Reports Server (NTRS)

1987-01-01

Cooperative efforts between the Lockheed-Huntsville Computational Mechanics Group and the NASA-MSFC Computational Fluid Dynamics staff has resulted in improved capabilities for numerically simulating incompressible flows generic to the Space Shuttle Main Engine (SSME). A well established and documented CFD code was obtained, modified, and applied to laminar and turbulent flows of the type occurring in the SSME Hot Gas Manifold. The INS3D code was installed on the NASA-MSFC CRAY-XMP computer system and is currently being used by NASA engineers. Studies to perform a transient analysis of the FPB were conducted. The COBRA/TRAC code is recommended for simulating the transient flow of oxygen into the LOX manifold. Property data for modifying the code to represent LOX/GOX flow was collected. The ALFA code was developed and recommended for representing the transient combustion in the preburner. These two codes will couple through the transient boundary conditions to simulate the startup and/or shutdown of the fuel preburner. A study, NAS8-37461, is currently being conducted to implement this modeling effort.

Stochastic reservoir simulation for the modeling of uncertainty in coal seam degasification

PubMed Central

Karacan, C. Özgen; Olea, Ricardo A.

2018-01-01

Coal seam degasification improves coal mine safety by reducing the gas content of coal seams and also by generating added value as an energy source. Coal seam reservoir simulation is one of the most effective ways to help with these two main objectives. As in all modeling and simulation studies, how the reservoir is defined and whether observed productions can be predicted are important considerations. Using geostatistical realizations as spatial maps of different coal reservoir properties is a more realistic approach than assuming uniform properties across the field. In fact, this approach can help with simultaneous history matching of multiple wellbores to enhance the confidence in spatial models of different coal properties that are pertinent to degasification. The problem that still remains is the uncertainty in geostatistical simulations originating from the partial sampling of the seam that does not properly reflect the stochastic nature of coal property realizations. Stochastic simulations and using individual realizations, rather than E-type, make evaluation of uncertainty possible. This work is an advancement over Karacan et al. (2014) in the sense of assessing uncertainty that stems from geostatistical maps. In this work, we batched 100 individual realizations of 10 coal properties that were randomly generated to create 100 bundles and used them in 100 separate coal seam reservoir simulations for simultaneous history matching. We then evaluated the history matching errors for each bundle and defined the single set of realizations that would minimize the error for all wells. We further compared the errors with those of E-type and the average realization of the best matches. Unlike in Karacan et al. (2014), which used E-type maps and average of quantile maps, using these 100 bundles created 100 different history match results from separate simulations, and distributions of results for in-place gas quantity, for example, from which uncertainty in coal property realizations could be evaluated. The study helped to determine the realization bundle that consisted of the spatial maps of coal properties, which resulted in minimum error. In addition, it was shown that both E-type and the average of realizations that gave the best match for invidual approximated the same properties resonably. Moreover, the determined realization bundle showed that the study field initially had 151.5 million m3 (cubic meter) of gas and 1.04 million m3 water in the coal, corresponding to Q90 of the entire range of probability for gas and close to Q75 for water. In 2013, in-place fluid amounts decreased to 138.9 million m3 and 0.997 million m3 for gas and water, respectively. PMID:29563647

Scaling laws in granular flow and pedestrian flow

NASA Astrophysics Data System (ADS)

Chen, Shumiao; Alonso-Marroquin, Fernando; Busch, Jonathan; Hidalgo, Raúl Cruz; Sathianandan, Charmila; Ramírez-Gómez, Álvaro; Mora, Peter

2013-06-01

We use particle-based simulations to examine the flow of particles through an exit. Simulations involve both gravity-driven particles (representing granular material) and velocity-driven particles (mimicking pedestrian dynamics). Contact forces between particles include elastic, viscous, and frictional forces; and simulations use bunker geometry. Power laws are observed in the relation between flow rate and exit width. Simulations of granular flow showed that the power law has little dependence on the coefficient of friction. Polydisperse granular systems produced higher flow rates than those produced by monodisperse ones. We extend the particle model to include the main features of pedestrian dynamics: thoracic shape, shoulder rotation, and desired velocity oriented towards the exit. Higher desired velocity resulted in higher flow rate. Granular simulations always give higher flow rate than pedestrian simulations, despite the values of aspect ratio of the particles. In terms of force distribution, pedestrians and granulates share similar properties with the non-democratic distribution of forces that poses high risks of injuries in a bottleneck situation.

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

Kaurov, Alexander A., E-mail: kaurov@uchicago.edu

The methods for studying the epoch of cosmic reionization vary from full radiative transfer simulations to purely analytical models. While numerical approaches are computationally expensive and are not suitable for generating many mock catalogs, analytical methods are based on assumptions and approximations. We explore the interconnection between both methods. First, we ask how the analytical framework of excursion set formalism can be used for statistical analysis of numerical simulations and visual representation of the morphology of ionization fronts. Second, we explore the methods of training the analytical model on a given numerical simulation. We present a new code which emergedmore » from this study. Its main application is to match the analytical model with a numerical simulation. Then, it allows one to generate mock reionization catalogs with volumes exceeding the original simulation quickly and computationally inexpensively, meanwhile reproducing large-scale statistical properties. These mock catalogs are particularly useful for cosmic microwave background polarization and 21 cm experiments, where large volumes are required to simulate the observed signal.« less

A high-resolution oxygen A-band spectrometer (HABS) and its radiation closure

NASA Astrophysics Data System (ADS)

Min, Q.; Yin, B.; Li, S.; Berndt, J.; Harrison, L.; Joseph, E.; Duan, M.; Kiedron, P.

2014-06-01

Various studies indicate that high-resolution oxygen A-band spectrum has the capability to retrieve the vertical profiles of aerosol and cloud properties. To improve the understanding of oxygen A-band inversions and utility, we developed a high-resolution oxygen A-band spectrometer (HABS), and deployed it at Howard University Beltsville site during the NASA Discover Air-Quality Field Campaign in July, 2011. By using a single telescope, the HABS instrument measures the direct solar and the zenith diffuse radiation subsequently. HABS exhibits excellent performance: stable spectral response ratio, high signal-to-noise ratio (SNR), high-spectrum resolution (0.016 nm), and high out-of-band rejection (10-5). For the spectral retrievals of HABS measurements, a simulator is developed by combining a discrete ordinates radiative transfer code (DISORT) with the High Resolution Transmission (HITRAN) database HITRAN2008. The simulator uses a double-k approach to reduce the computational cost. The HABS-measured spectra are consistent with the related simulated spectra. For direct-beam spectra, the discrepancies between measurements and simulations, indicated by confidence intervals (95%) of relative difference, are (-0.06, 0.05) and (-0.08, 0.09) for solar zenith angles of 27 and 72°, respectively. For zenith diffuse spectra, the related discrepancies between measurements and simulations are (-0.06, 0.05) and (-0.08, 0.07) for solar zenith angles of 27 and 72°, respectively. The main discrepancies between measurements and simulations occur at or near the strong oxygen absorption line centers. They are mainly due to two kinds of causes: (1) measurement errors associated with the noise/spikes of HABS-measured spectra, as a result of combined effects of weak signal, low SNR, and errors in wavelength registration; (2) modeling errors in the simulation, including the error of model parameters setting (e.g., oxygen absorption line parameters, vertical profiles of temperature and pressure) and the lack of treatment of the rotational Raman scattering. The high-resolution oxygen A-band measurements from HABS can constrain the active radar retrievals for more accurate cloud optical properties (e.g., cloud optical depth, effective radius), particularly for multi-layer clouds and for mixed-phase clouds.

Sensitivity of CAM5-simulated Arctic clouds and radiation to ice nucleation parameterization

DOE PAGES

Xie, Shaocheng; Liu, Xiaohong; Zhao, Chuanfeng; ...

2013-08-06

Sensitivity of Arctic clouds and radiation in the Community Atmospheric Model, version 5, to the ice nucleation process is examined by testing a new physically based ice nucleation scheme that links the variation of ice nuclei (IN) number concentration to aerosol properties. The default scheme parameterizes the IN concentration simply as a function of ice supersaturation. The new scheme leads to a significant reduction in simulated IN concentration at all latitudes while changes in cloud amounts and properties are mainly seen at high- and midlatitude storm tracks. In the Arctic, there is a considerable increase in midlevel clouds and amore » decrease in low-level clouds, which result from the complex interaction among the cloud macrophysics, microphysics, and large-scale environment. The smaller IN concentrations result in an increase in liquid water path and a decrease in ice water path caused by the slowdown of the Bergeron–Findeisen process in mixed-phase clouds. Overall, there is an increase in the optical depth of Arctic clouds, which leads to a stronger cloud radiative forcing (net cooling) at the top of the atmosphere. The comparison with satellite data shows that the new scheme slightly improves low-level cloud simulations over most of the Arctic but produces too many midlevel clouds. Considerable improvements are seen in the simulated low-level clouds and their properties when compared with Arctic ground-based measurements. As a result, issues with the observations and the model–observation comparison in the Arctic region are discussed.« less

Statistical Analyses of Satellite Cloud Object Data from CERES. Part III; Comparison with Cloud-Resolving Model Simulations of Tropical Convective Clouds

NASA Technical Reports Server (NTRS)

Luo, Yali; Xu, Kuan-Man; Wielicki, Bruce A.; Wong, Takmeng; Eitzen, Zachary A.

2007-01-01

The present study evaluates the ability of a cloud-resolving model (CRM) to simulate the physical properties of tropical deep convective cloud objects identified from a Clouds and the Earth s Radiant Energy System (CERES) data product. The emphasis of this study is the comparisons among the small-, medium- and large-size categories of cloud objects observed during March 1998 and between the large-size categories of cloud objects observed during March 1998 (strong El Ni o) and March 2000 (weak La Ni a). Results from the CRM simulations are analyzed in a way that is consistent with the CERES retrieval algorithm and they are averaged to match the scale of the CERES satellite footprints. Cloud physical properties are analyzed in terms of their summary histograms for each category. It is found that there is a general agreement in the overall shapes of all cloud physical properties between the simulated and observed distributions. Each cloud physical property produced by the CRM also exhibits different degrees of disagreement with observations over different ranges of the property. The simulated cloud tops are generally too high and cloud top temperatures are too low except for the large-size category of March 1998. The probability densities of the simulated top-of-the-atmosphere (TOA) albedos for all four categories are underestimated for high albedos, while those of cloud optical depth are overestimated at its lowest bin. These disagreements are mainly related to uncertainties in the cloud microphysics parameterization and inputs such as cloud ice effective size to the radiation calculation. Summary histograms of cloud optical depth and TOA albedo from the CRM simulations of the large-size category of cloud objects do not differ significantly between the March 1998 and 2000 periods, consistent with the CERES observations. However, the CRM is unable to reproduce the significant differences in the observed cloud top height while it overestimates the differences in the observed outgoing longwave radiation and cloud top temperature between the two periods. Comparisons between the CRM results and the observations for most parameters in March 1998 consistently show that both the simulations and observations have larger differences between the large- and small-size categories than between the large- and medium-size, or between the medium- and small-size categories. However, the simulated cloud properties do not change as much with size as observed. These disagreements are likely related to the spatial averaging of the forcing data and the mismatch in time and in space between the numerical weather prediction model from which the forcing data are produced and the CERES observed cloud systems.

Cloud-resolving model intercomparison of an MC3E squall line case: Part I-Convective updrafts: CRM Intercomparison of a Squall Line

DOE PAGES

Fan, Jiwen; Han, Bin; Varble, Adam; ...

2017-09-06

An intercomparison study of a midlatitude mesoscale squall line is performed using the Weather Research and Forecasting (WRF) model at 1 km horizontal grid spacing with eight different cloud microphysics schemes to investigate processes that contribute to the large variability in simulated cloud and precipitation properties. All simulations tend to produce a wider area of high radar reflectivity (Z e > 45 dBZ) than observed but a much narrower stratiform area. Furthermore, the magnitude of the virtual potential temperature drop associated with the gust front passage is similar in simulations and observations, while the pressure rise and peak wind speedmore » are smaller than observed, possibly suggesting that simulated cold pools are shallower than observed. Most of the microphysics schemes overestimate vertical velocity and Z e in convective updrafts as compared with observational retrievals. Simulated precipitation rates and updraft velocities have significant variability across the eight schemes, even in this strongly dynamically driven system. Differences in simulated updraft velocity correlate well with differences in simulated buoyancy and low-level vertical perturbation pressure gradient, which appears related to cold pool intensity that is controlled by the evaporation rate. Simulations with stronger updrafts have a more optimal convective state, with stronger cold pools, ambient low-level vertical wind shear, and rear-inflow jets. We found that updraft velocity variability between schemes is mainly controlled by differences in simulated ice-related processes, which impact the overall latent heating rate, whereas surface rainfall variability increases in no-ice simulations mainly because of scheme differences in collision-coalescence parameterizations.« less

Hidden Statistics Approach to Quantum Simulations

NASA Technical Reports Server (NTRS)

Zak, Michail

2010-01-01

Recent advances in quantum information theory have inspired an explosion of interest in new quantum algorithms for solving hard computational (quantum and non-quantum) problems. The basic principle of quantum computation is that the quantum properties can be used to represent structure data, and that quantum mechanisms can be devised and built to perform operations with this data. Three basic non-classical properties of quantum mechanics superposition, entanglement, and direct-product decomposability were main reasons for optimism about capabilities of quantum computers that promised simultaneous processing of large massifs of highly correlated data. Unfortunately, these advantages of quantum mechanics came with a high price. One major problem is keeping the components of the computer in a coherent state, as the slightest interaction with the external world would cause the system to decohere. That is why the hardware implementation of a quantum computer is still unsolved. The basic idea of this work is to create a new kind of dynamical system that would preserve the main three properties of quantum physics superposition, entanglement, and direct-product decomposability while allowing one to measure its state variables using classical methods. In other words, such a system would reinforce the advantages and minimize limitations of both quantum and classical aspects. Based upon a concept of hidden statistics, a new kind of dynamical system for simulation of Schroedinger equation is proposed. The system represents a modified Madelung version of Schroedinger equation. It preserves superposition, entanglement, and direct-product decomposability while allowing one to measure its state variables using classical methods. Such an optimal combination of characteristics is a perfect match for simulating quantum systems. The model includes a transitional component of quantum potential (that has been overlooked in previous treatment of the Madelung equation). The role of the transitional potential is to provide a jump from a deterministic state to a random state with prescribed probability density. This jump is triggered by blowup instability due to violation of Lipschitz condition generated by the quantum potential. As a result, the dynamics attains quantum properties on a classical scale. The model can be implemented physically as an analog VLSI-based (very-large-scale integration-based) computer, or numerically on a digital computer. This work opens a way of developing fundamentally new algorithms for quantum simulations of exponentially complex problems that expand NASA capabilities in conducting space activities. It has been illustrated that the complexity of simulations of particle interaction can be reduced from an exponential one to a polynomial one.

Electronic and mechanic properties of trigonal boron nitride by first-principles calculations

NASA Astrophysics Data System (ADS)

Mei, Hua Yue; Pang, Yong; Liu, Ding Yu; Cheng, Nanpu; Zheng, Shaohui; Song, Qunliang; Wang, Min

2018-07-01

A new boron nitride allotrope with 6 atoms in a unit cell termed as trigonal BN (TBN), which belongs to P3121 space group, is theoretically investigated. Electronic structures, mechanic properties, phonon spectra and other properties were calculated by using first-principles based on density functional theory (DFT). The elastic constants reveal that TBN is mechanically stable. Furthermore, phonon dispersion indicates that TBN is dynamically stable. The calculated bulk modulus and shear modulus of TBN are 323 and 342 GPa, respectively. The calculated Young's modulus are Ex = Ey = 760 GPa, Ez = 959 GPa, indicating that TBN is a super-hard and brittle material. The universal anisotropy index, which is only 0.296, shows its weak anisotropy. Band structure states clearly that TBN is an indirect semiconductor with a band gap of 3.87 eV. The valence bands are mainly composed of N 2p states, and the conduction bands are mainly contributed by B 2p states. Simulated X-ray diffraction patterns (XRD) and Raman spectra were also provided for future experimental characterizations. Due to its band gap and super-hard properties, TBN may possess potential in super-hard, optical and electronic applications.

The influence of Cloud Longwave Scattering together with a state-of-the-art Ice Longwave Optical Parameterization in Climate Model Simulations

NASA Astrophysics Data System (ADS)

Chen, Y. H.; Kuo, C. P.; Huang, X.; Yang, P.

2017-12-01

Clouds play an important role in the Earth's radiation budget, and thus realistic and comprehensive treatments of cloud optical properties and cloud-sky radiative transfer are crucial for simulating weather and climate. However, most GCMs neglect LW scattering effects by clouds and tend to use inconsistent cloud SW and LW optical parameterizations. Recently, co-authors of this study have developed a new LW optical properties parameterization for ice clouds, which is based on ice cloud particle statistics from MODIS measurements and state-of-the-art scattering calculation. A two-stream multiple-scattering scheme has also been implemented into the RRTMG_LW, a widely used longwave radiation scheme by climate modeling centers. This study is to integrate both the new LW cloud-radiation scheme for ice clouds and the modified RRTMG_LW with scattering capability into the NCAR CESM to improve the cloud longwave radiation treatment. A number of single column model (SCM) simulations using the observation from the ARM SGP site on July 18 to August 4 in 1995 are carried out to assess the impact of new LW optical properties of clouds and scattering-enabled radiation scheme on simulated radiation budget and cloud radiative effect (CRE). The SCM simulation allows interaction between cloud and radiation schemes with other parameterizations, but the large-scale forcing is prescribed or nudged. Comparing to the results from the SCM of the standard CESM, the new ice cloud optical properties alone leads to an increase of LW CRE by 26.85 W m-2 in average, as well as an increase of the downward LW flux at surface by 6.48 W m-2. Enabling LW cloud scattering further increases the LW CRE by another 3.57 W m-2 and the downward LW flux at the surface by 0.2 W m-2. The change of LW CRE is mainly due to an increase of cloud top height, which enhances the LW CRE. A long-term simulation of CESM will be carried out to further understand the impact of such changes on simulated climates.

Dislocations in bilayer graphene

NASA Astrophysics Data System (ADS)

Butz, Benjamin; Dolle, Christian; Niekiel, Florian; Weber, Konstantin; Waldmann, Daniel; Weber, Heiko B.; Meyer, Bernd; Spiecker, Erdmann

2014-01-01

Dislocations represent one of the most fascinating and fundamental concepts in materials science. Most importantly, dislocations are the main carriers of plastic deformation in crystalline materials. Furthermore, they can strongly affect the local electronic and optical properties of semiconductors and ionic crystals. In materials with small dimensions, they experience extensive image forces, which attract them to the surface to release strain energy. However, in layered crystals such as graphite, dislocation movement is mainly restricted to the basal plane. Thus, the dislocations cannot escape, enabling their confinement in crystals as thin as only two monolayers. To explore the nature of dislocations under such extreme boundary conditions, the material of choice is bilayer graphene, the thinnest possible quasi-two-dimensional crystal in which such linear defects can be confined. Homogeneous and robust graphene membranes derived from high-quality epitaxial graphene on silicon carbide provide an ideal platform for their investigation. Here we report the direct observation of basal-plane dislocations in freestanding bilayer graphene using transmission electron microscopy and their detailed investigation by diffraction contrast analysis and atomistic simulations. Our investigation reveals two striking size effects. First, the absence of stacking-fault energy, a unique property of bilayer graphene, leads to a characteristic dislocation pattern that corresponds to an alternating ABAC change of the stacking order. Second, our experiments in combination with atomistic simulations reveal a pronounced buckling of the bilayer graphene membrane that results directly from accommodation of strain. In fact, the buckling changes the strain state of the bilayer graphene and is of key importance for its electronic properties. Our findings will contribute to the understanding of dislocations and of their role in the structural, mechanical and electronic properties of bilayer and few-layer graphene.

Dislocations in bilayer graphene.

PubMed

Butz, Benjamin; Dolle, Christian; Niekiel, Florian; Weber, Konstantin; Waldmann, Daniel; Weber, Heiko B; Meyer, Bernd; Spiecker, Erdmann

2014-01-23

Dislocations represent one of the most fascinating and fundamental concepts in materials science. Most importantly, dislocations are the main carriers of plastic deformation in crystalline materials. Furthermore, they can strongly affect the local electronic and optical properties of semiconductors and ionic crystals. In materials with small dimensions, they experience extensive image forces, which attract them to the surface to release strain energy. However, in layered crystals such as graphite, dislocation movement is mainly restricted to the basal plane. Thus, the dislocations cannot escape, enabling their confinement in crystals as thin as only two monolayers. To explore the nature of dislocations under such extreme boundary conditions, the material of choice is bilayer graphene, the thinnest possible quasi-two-dimensional crystal in which such linear defects can be confined. Homogeneous and robust graphene membranes derived from high-quality epitaxial graphene on silicon carbide provide an ideal platform for their investigation. Here we report the direct observation of basal-plane dislocations in freestanding bilayer graphene using transmission electron microscopy and their detailed investigation by diffraction contrast analysis and atomistic simulations. Our investigation reveals two striking size effects. First, the absence of stacking-fault energy, a unique property of bilayer graphene, leads to a characteristic dislocation pattern that corresponds to an alternating AB B[Symbol: see text]AC change of the stacking order. Second, our experiments in combination with atomistic simulations reveal a pronounced buckling of the bilayer graphene membrane that results directly from accommodation of strain. In fact, the buckling changes the strain state of the bilayer graphene and is of key importance for its electronic properties. Our findings will contribute to the understanding of dislocations and of their role in the structural, mechanical and electronic properties of bilayer and few-layer graphene.

Analysis for maladjustment properties of passive confocal unstable resonator by using Hartmann-Shack wavefront sensor

NASA Astrophysics Data System (ADS)

Zhang, Xiang; Xiang, Anping

2007-12-01

The effect of intracavity aberration perturbation on output mode structure properties of passive confocal unstable resonator is been experimentally researched by adopting Hartmann-Shack method on the basis of numerical simulation. The results show that intracavity tilt aberration affects the outcoupled intensity distribution, but only a small intracavity tilt perturbation will not obviously augment the high-order aberrations of beam phase properties. The tilt aberration, coma aberration and astigmatism will all be brought, and also tilt aberration is the main component when intracavity mirrors have a vertical movement along the direction of optic axis. When adaptive optical elements such as deformable mirrors are adopted for intracavity aberration correction, the correction for tilt aberration should be considered at first.

Equations of State for Mixtures: Results from DFT Simulations of Xenon/Ethane Mixtures Compared to High Accuracy Validation Experiments on Z

NASA Astrophysics Data System (ADS)

Magyar, Rudolph

2013-06-01

We report a computational and validation study of equation of state (EOS) properties of liquid / dense plasma mixtures of xenon and ethane to explore and to illustrate the physics of the molecular scale mixing of light elements with heavy elements. Accurate EOS models are crucial to achieve high-fidelity hydrodynamics simulations of many high-energy-density phenomena such as inertial confinement fusion and strong shock waves. While the EOS is often tabulated for separate species, the equation of state for arbitrary mixtures is generally not available, requiring properties of the mixture to be approximated by combining physical properties of the pure systems. The main goal of this study is to access how accurate this approximation is under shock conditions. Density functional theory molecular dynamics (DFT-MD) at elevated-temperature and pressure is used to assess the thermodynamics of the xenon-ethane mixture. The simulations are unbiased as to elemental species and therefore provide comparable accuracy when describing total energies, pressures, and other physical properties of mixtures as they do for pure systems. In addition, we have performed shock compression experiments using the Sandia Z-accelerator on pure xenon, ethane, and various mixture ratios thereof. The Hugoniot results are compared to the DFT-MD results and the predictions of different rules for combing EOS tables. The DFT-based simulation results compare well with the experimental points, and it is found that a mixing rule based on pressure equilibration performs reliably well for the mixtures considered. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

Characterization of Orbital Debris Photometric Properties Derived from Laboratory-Based Measurements

NASA Technical Reports Server (NTRS)

Cowardin, Heather; Seitzer, Pat; Abercromby, Kira; Barker, Ed; Schildknecht, Thomas

2010-01-01

Capitalizing on optical data products and applying them to generate a more complete understanding of orbital space objects, is a key objective of NASA's Optical Measurement Program, and a primary objective for the creation of the Optical Measurements Center(OMC). The OMC attempts to emulate space-based illumination conditions using equipment and techniques that parallel telescopic observations and source-target-sensor orientations. The data acquired in the OMC are a function of known shape, size, and material. These three physical parameters are key to understanding the orbital debris environment in more depth. For optical observations, one must rely on spectroscopic or photometric measurements to ascertain an object's material type. Determination of an object s shape using remote observations is more complicated due to the various light scattering properties each object present and is a subject that requires more study. It is much easier to look at the periodicity of the light curve and analyze its structure for rotation. In order to best simulate the orbital debris population, three main sources were used as test fragments for optical measurements: flight-ready materials, destructive hypervelocity testing (simulating on-orbit collisions) and destructive pressure testing (simulating on-orbit explosions). Laboratory optical characteristics of fragments were measured, including light curve shape, phase angle dependence, and photometric and spectroscopic color indices. These characteristics were then compared with similar optical measurements acquired from telescopic observations in order to correlate remote and laboratory properties with the intent of ascertaining the intrinsic properties of the observed orbital debris

Modelling the multiwavelength emission of Ultraluminous X-ray sources accreting above Eddington

NASA Astrophysics Data System (ADS)

Ambrosi, E.; Zampieri, L.

2017-10-01

Understanding ULXs requires a comprehensive modelling of their multiwavelength emission properties. We compute the optical-through-X-ray emission of ULXs assuming that they are binary systems with stellar-mass or massive-stellar Black Holes and considering the possibility that a non-standard disc sets in when the mass transfer rate (\\dot{M}) becomes highly super-Eddington. The emission model is applied to self-consistent simulations of ULX binaries. We compare our color-magnitude diagrams (CMDs) with those in the literature and find significant differences in the post main sequence evolution. When the donor is on the main-sequence and \\dot{M} is mildly super-Eddington, the behaviour of the system is similar to that found in previous investigations. However, when the donor star leaves the main-sequence and \\dot{M} becomes highly super-Eddington, the optical luminosity of the system is systematically larger and the colours show a markedly different evolution. The emission properties depend on the variable shielding of the outer disc and donor induced by the changing inner disc structure. We determine also the effects caused by the onset of a strong optically thick outflow. CMDs in various photometric systems are compared to the observed properties of the optical counterparts of several ULXs, obtaining updated constraints on their donor mass and accretion rate.

Modeling and simulating vortex pinning and transport currents for high temperature superconductors

NASA Astrophysics Data System (ADS)

Sockwell, K. Chad

Superconductivity is a phenomenon characterized by two hallmark properties, zero electrical resistance and the Meissner effect. These properties give great promise to a new generation of resistance free electronics and powerful superconducting magnets. However this possibility is limited by the extremely low critical temperature the superconductors must operate under, typically close to 0K. The recent discovery of high temperature superconductors has brought the critical temperature closer to room temperature than ever before, making the realization of room temperature superconductivity a possibility. Simulations of superconducting technology and materials will be necessary to usher in the new wave of superconducting electronics. Unfortunately these new materials come with new properties such as effects from multiple electron bands, as is the case for magnesium diboride. Moreover, we must consider that all high temperature superconductors are of a Type II variety, which possess magnetic tubes of flux, known as vortices. These vortices interact with transport currents, creating an electrical resistance through a process known as flux flow. Thankfully this process can be prevented by placing impurities in the superconductor, pinning the vortices, making vortex pinning a necessary aspect of our model. At this time there are no other models or simulations that are aimed at modeling vortex pinning, using impurities, in two-band materials. In this work we modify an existing Ginzburg-Landau model for two-band superconductors and add the ability to model normal inclusions (impurities) with a new approach which is unique to the two-band model. Simulations in an attempt to model the material magnesium diboride are also presented. In particular simulations of vortex pinning and transport currents are shown using the modified model. The qualitative properties of magnesium diboride are used to validate the model and its simulations. One main goal from the computational end of the simulations is to enlarge the domain size to produce more realistic simulations that avoid boundary pinning effects. In this work we also implement the numerical software library Trilinos in order to parallelize the simulation to enlarge the domain size. Decoupling methods are also investigated with a goal of enlarging the domain size as well. The One-Band Ginzburg-Landau model serves as a prototypical problem in this endeavor and the methods shown that enlarge the domain size can be easily implemented in the two-band model.

YAH-63 Helicopter Crashworthiness Simulation and Analysis

DTIC Science & Technology

1983-02-01

had dual 6.00-6 tires and wheels with full caster attachment to a support strut which incorporated a shimmy damper, self- centering device, and swivel...modeled in detail. Each struo- "tural member, link, and wheel of the nose and main landing gears was modeled and th. shook strut properties were derived...COMPARISON ....................... 80 6.1 KRASH Model Modifications ................. 80 6.2 Comparison of Overall Structural Response. 82 6.3 Landing

Numerical and experimental modelling of the radial compressor stage

NASA Astrophysics Data System (ADS)

Syka, Tomáš; Matas, Richard; LuÅáček, Ondřej

2016-06-01

This article deals with the description of the numerical and experimental model of the new compressor stage designed for process centrifugal compressors. It's the first member of the new stages family developed to achieve the state of the art thermodynamic parameters. This stage (named RTK01) is designed for high flow coefficient with 3D shaped impeller blades. Some interesting findings were gained during its development. The article is focused mainly on some interesting aspects of the development methodology and numerical simulations improvement, not on the specific stage properties. Conditions and experimental equipment, measured results and their comparison with ANSYS CFX and NUMECA FINE/Turbo CFD simulations are described.

Search for promising compositions for developing new multiphase casting alloys based on Al-Cu-Mg matrix using thermodynamic calculations and mathematic simulation

NASA Astrophysics Data System (ADS)

Zolotorevskii, V. S.; Pozdnyakov, A. V.; Churyumov, A. Yu.

2012-11-01

A calculation-experimental study is carried out to improve the concept of searching for new alloying systems in order to develop new casting alloys using mathematical simulation methods in combination with thermodynamic calculations. The results show the high effectiveness of the applied methods. The real possibility of selecting the promising compositions with the required set of casting and mechanical properties is exemplified by alloys with thermally hardened Al-Cu and Al-Cu-Mg matrices, as well as poorly soluble additives that form eutectic components using mainly the calculation study methods and the minimum number of experiments.

Structural, electronic and spectral properties of carborane-containing boron dipyrromethenes (BODIPYs): A first-principles study

NASA Astrophysics Data System (ADS)

Li, Xiaojun

2017-10-01

In this work, we reported the geometrical structures, electronic and spectral properties of the carborane-containing BODIPYs complexes using the density functional theory calculations. In two structures, the calculated main bond lengths and bond angels of structural framework are consistent with X-ray experiment, and the two BODIPYs complexes are thermodynamically and kinetically stable. The strongest DOS band is mainly dominated by the Bsbnd B and Bsbnd H σ-bonds of carborane fragment, whereas the π-type MOs on the pyrromethene fragment contribute to the high-energy DOS bands. Analysis of the AdNDP chemical bonding indicates that the carborane cage can be stabilized by eleven delocalized 3csbnd 2e and two delocalized 4csbnd 2e σ-bonds, while the pyrromethene fragment corresponds to five delocalized 3csbnd 2e π-bonds. In addition, the main characteristic peaks of the two simulated IR spectra for the BODIPYs complexes are properly assigned. Hopefully, all these results will be helpful for understanding the electronic structures, and further stimulate the study on the biological and medical applications.

Monte Carlo simulations of mixtures involving ketones and aldehydes by a direct bubble pressure calculation.

PubMed

Ferrando, Nicolas; Lachet, Véronique; Boutin, Anne

2010-07-08

Ketone and aldehyde molecules are involved in a large variety of industrial applications. Because they are mainly present mixed with other compounds, the prediction of phase equilibrium of mixtures involving these classes of molecules is of first interest particularly to design and optimize separation processes. The main goal of this work is to propose a transferable force field for ketones and aldehydes that allows accurate molecular simulations of not only pure compounds but also complex mixtures. The proposed force field is based on the anisotropic united-atoms AUA4 potential developed for hydrocarbons, and it introduces only one new atom, the carbonyl oxygen. The Lennard-Jones parameters of this oxygen atom have been adjusted on saturated thermodynamic properties of both acetone and acetaldehyde. To simulate mixtures, Monte Carlo simulations are carried out in a specific pseudoensemble which allows a direct calculation of the bubble pressure. For polar mixtures involved in this study, we show that this approach is an interesting alternative to classical calculations in the isothermal-isobaric Gibbs ensemble. The pressure-composition diagrams of polar + polar and polar + nonpolar binary mixtures are well reproduced. Mutual solubilities as well as azeotrope location, if present, are accurately predicted without any empirical binary interaction parameters or readjustment. Such result highlights the transferability of the proposed force field, which is an essential feature toward the simulation of complex oxygenated mixtures of industrial interest.

Reaching multi-nanosecond timescales in combined QM/MM molecular dynamics simulations through parallel horsetail sampling.

PubMed

Martins-Costa, Marilia T C; Ruiz-López, Manuel F

2017-04-15

We report an enhanced sampling technique that allows to reach the multi-nanosecond timescale in quantum mechanics/molecular mechanics molecular dynamics simulations. The proposed technique, called horsetail sampling, is a specific type of multiple molecular dynamics approach exhibiting high parallel efficiency. It couples a main simulation with a large number of shorter trajectories launched on independent processors at periodic time intervals. The technique is applied to study hydrogen peroxide at the water liquid-vapor interface, a system of considerable atmospheric relevance. A total simulation time of a little more than 6 ns has been attained for a total CPU time of 5.1 years representing only about 20 days of wall-clock time. The discussion of the results highlights the strong influence of the solvation effects at the interface on the structure and the electronic properties of the solute. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Numerical Simulation of Stationary AC Tungsten Inert Gas Welding of Aluminum Plate in Consideration of Oxide Layer Cleaning

NASA Astrophysics Data System (ADS)

Tashiro, Shinichi; Tanaka, Manabu

An unified numerical simulation model of AC TIG welding of the aluminum plate considering energy balance among the electrode, the arc and the base metal and employing an analytical model for calculating cleaning rate of the oxide layer has been developed for investigating heat transport properties and weld pool formation process in AC TIG welding of aluminum plate. As a result of this simulation, it was shown that although the heat flux from the arc onto the base metal increases in EN (Electrode Negative) phase due to the electron condensation, that in EP (Electrode Positive) phase conversely decreases because mainly of cooling caused by the electron emission. Furthermore, the validity of the simulation model was confirmed by comparing to experimental results such as the arc voltage, the area of cleaning zone and the shape of weld pool.

Phast4Windows: a 3D graphical user interface for the reactive-transport simulator PHAST.

PubMed

Charlton, Scott R; Parkhurst, David L

2013-01-01

Phast4Windows is a Windows® program for developing and running groundwater-flow and reactive-transport models with the PHAST simulator. This graphical user interface allows definition of grid-independent spatial distributions of model properties-the porous media properties, the initial head and chemistry conditions, boundary conditions, and locations of wells, rivers, drains, and accounting zones-and other parameters necessary for a simulation. Spatial data can be defined without reference to a grid by drawing, by point-by-point definitions, or by importing files, including ArcInfo® shape and raster files. All definitions can be inspected, edited, deleted, moved, copied, and switched from hidden to visible through the data tree of the interface. Model features are visualized in the main panel of the interface, so that it is possible to zoom, pan, and rotate features in three dimensions (3D). PHAST simulates single phase, constant density, saturated groundwater flow under confined or unconfined conditions. Reactions among multiple solutes include mineral equilibria, cation exchange, surface complexation, solid solutions, and general kinetic reactions. The interface can be used to develop and run simple or complex models, and is ideal for use in the classroom, for analysis of laboratory column experiments, and for development of field-scale simulations of geochemical processes and contaminant transport. Published 2012. This article is a U.S. Government work and is in the public domain in the USA.

System and Method for Finite Element Simulation of Helicopter Turbulence

NASA Technical Reports Server (NTRS)

McFarland, R. E. (Inventor); Dulsenberg, Ken (Inventor)

1999-01-01

The present invention provides a turbulence model that has been developed for blade-element helicopter simulation. This model uses an innovative temporal and geometrical distribution algorithm that preserves the statistical characteristics of the turbulence spectra over the rotor disc, while providing velocity components in real time to each of five blade-element stations along each of four blades. for a total of twenty blade-element stations. The simulator system includes a software implementation of flight dynamics that adheres to the guidelines for turbulence set forth in military specifications. One of the features of the present simulator system is that it applies simulated turbulence to the rotor blades of the helicopter, rather than to its center of gravity. The simulator system accurately models the rotor penetration into a gust field. It includes time correlation between the front and rear of the main rotor, as well as between the side forces felt at the center of gravity and at the tail rotor. It also includes features for added realism, such as patchy turbulence and vertical gusts in to which the rotor disc penetrates. These features are realized by a unique real time implementation of the turbulence filters. The new simulator system uses two arrays one on either side of the main rotor to record the turbulence field and to produce time-correlation from the front to the rear of the rotor disc. The use of Gaussian Interpolation between the two arrays maintains the statistical properties of the turbulence across the rotor disc. The present simulator system and method may be used in future and existing real-time helicopter simulations with minimal increase in computational workload.

Systematic characterization of the ionic basis of rabbit cellular electrophysiology using two ventricular models.

PubMed

Romero, Lucía; Carbonell, Beatriz; Trenor, Beatriz; Rodríguez, Blanca; Saiz, Javier; Ferrero, José M

2011-10-01

Several mathematical models of rabbit ventricular action potential (AP) have been proposed to investigate mechanisms of arrhythmias and excitation-contraction coupling. Our study aims at systematically characterizing how ionic current properties modulate the main cellular biomarkers of arrhythmic risk using two widely-used rabbit ventricular models, and comparing simulation results using the two models with experimental data available for rabbit. A sensitivity analysis of AP properties, Ca²⁺ and Na⁺ dynamics, and their rate dependence to variations (±15% and ±30%) in the main transmembrane current conductances and kinetics was performed using the Shannon et al. (2004) and the Mahajan et al. (2008a,b) AP rabbit models. The effects of severe transmembrane current blocks (up to 100%) on steady-state AP and calcium transients, and AP duration (APD) restitution curves were also simulated using both models. Our simulations show that, in both virtual rabbit cardiomyocytes, APD is significantly modified by most repolarization currents, AP triangulation is regulated mostly by the inward rectifier K⁺ current (I(K1)) whereas APD rate adaptation as well as [Na⁺](i) rate dependence is influenced by the Na⁺/K⁺ pump current (I(NaK)). In addition, steady-state [Ca²⁺](i) levels, APD restitution properties and [Ca²⁺](i) rate dependence are strongly dependent on I(NaK), the L-Type Ca²⁺ current (I(CaL)) and the Na⁺/Ca²⁺ exchanger current (I(NaCa)), although the relative role of these currents is markedly model dependent. Furthermore, our results show that simulations using both models agree with many experimentally-reported electrophysiological characteristics. However, our study shows that the Shannon et al. model mimics rabbit electrophysiology more accurately at normal pacing rates, whereas Mahajan et al. model behaves more appropriately at faster rates. Our results reinforce the usefulness of sensitivity analysis for further understanding of cellular electrophysiology and validation of cardiac AP models. Copyright © 2011 Elsevier Ltd. All rights reserved.

Influence of parameters controlling the extrusion step in fused filament fabrication (FFF) process applied to polymers using numerical simulation

NASA Astrophysics Data System (ADS)

Shahriar, Bakrani Balani; Arthur, Cantarel; France, Chabert; Valérie, Nassiet

2018-05-01

Extrusion is one of the oldest manufacturing processes; it is widely used for manufacturing finished and semi-finished products. Moreover, extrusion is also the main process in additive manufacturing technologies such as Fused Filament Fabrication (FFF). In FFF process, the parts are manufactured layer by layer using thermoplastic material. The latter in form of filament, is melted in the liquefier and then it is extruded and deposited on the previous layer. The mechanical properties of the printed parts rely on the coalescence of each extrudate with another one. The coalescence phenomenon is driven by the flow properties of the melted polymer when it comes out the nozzle just before the deposition step. This study aims to master the quality of the printed parts by controlling the effect of the parameters of the extruder on the flow properties in the FFF process. In the current study, numerical simulation of the polymer coming out of the extruder was carried out using Computational Fluid Dynamics (CFD) and two phase flow (TPF) simulation Level Set (LS) method by 2D axisymmetric module of COMSOL Multiphysics software. In order to pair the heat transfer with the flow simulation, an advection-diffusion equation was used. Advection-diffusion equation was implemented as a Partial Differential Equation (PDE) in the software. In order to define the variation of viscosity of the polymer with temperature, the rheological behaviors of two thermoplastics were measured by extensional rheometer and using a parallel-plate configuration of an oscillatory rheometer. The results highlight the influence of the environment temperature and the cooling rate on the temperature and viscosity of the extrudate exiting from the nozzle. Moreover, the temperature and its corresponding viscosity at different times have been determined using numerical simulation. At highest shear rates, the extrudate undergoes deformation from typical cylindrical shape. These results are required to predict the coalescence of filaments, a step towards understanding the mechanical properties of the printed parts.

External versus internal triggers of bar formation in cosmological zoom-in simulations

NASA Astrophysics Data System (ADS)

Zana, Tommaso; Dotti, Massimo; Capelo, Pedro R.; Bonoli, Silvia; Haardt, Francesco; Mayer, Lucio; Spinoso, Daniele

2018-01-01

The emergence of a large-scale stellar bar is one of the most striking features in disc galaxies. By means of state-of-the-art cosmological zoom-in simulations, we study the formation and evolution of bars in Milky Way-like galaxies in a fully cosmological context, including the physics of gas dissipation, star formation and supernova feedback. Our goal is to characterize the actual trigger of the non-axisymmetric perturbation that leads to the strong bar observable in the simulations at z = 0, discriminating between an internal/secular and an external/tidal origin. To this aim, we run a suite of cosmological zoom-in simulations altering the original history of galaxy-satellite interactions at a time when the main galaxy, though already bar-unstable, does not feature any non-axisymmetric structure yet. We find that the main effect of a late minor merger and of a close fly-by is to delay the time of bar formation and those two dynamical events are not directly responsible for the development of the bar and do not alter significantly its global properties (e.g. its final extension). We conclude that, once the disc has grown to a mass large enough to sustain global non-axisymmetric modes, then bar formation is inevitable.

Measurement of the relationship between perceived and computed color differences

NASA Astrophysics Data System (ADS)

García, Pedro A.; Huertas, Rafael; Melgosa, Manuel; Cui, Guihua

2007-07-01

Using simulated data sets, we have analyzed some mathematical properties of different statistical measurements that have been employed in previous literature to test the performance of different color-difference formulas. Specifically, the properties of the combined index PF/3 (performance factor obtained as average of three terms), widely employed in current literature, have been considered. A new index named standardized residual sum of squares (STRESS), employed in multidimensional scaling techniques, is recommended. The main difference between PF/3 and STRESS is that the latter is simpler and allows inferences on the statistical significance of two color-difference formulas with respect to a given set of visual data.

Quantifying uncertainties in the structural response of SSME blades

NASA Technical Reports Server (NTRS)

Nagpal, Vinod K.

1987-01-01

To quantify the uncertainties associated with the geometry and material properties of a Space Shuttle Main Engine (SSME) turbopump blade, a computer code known as STAEBL was used. A finite element model of the blade used 80 triangular shell elements with 55 nodes and five degrees of freedom per node. The whole study was simulated on the computer and no real experiments were conducted. The structural response has been evaluated in terms of three variables which are natural frequencies, root (maximum) stress, and blade tip displacements. The results of the study indicate that only the geometric uncertainties have significant effects on the response. Uncertainties in material properties have insignificant effects.

A Computational Model of Liver Iron Metabolism

PubMed Central

Mitchell, Simon; Mendes, Pedro

2013-01-01

Iron is essential for all known life due to its redox properties; however, these same properties can also lead to its toxicity in overload through the production of reactive oxygen species. Robust systemic and cellular control are required to maintain safe levels of iron, and the liver seems to be where this regulation is mainly located. Iron misregulation is implicated in many diseases, and as our understanding of iron metabolism improves, the list of iron-related disorders grows. Recent developments have resulted in greater knowledge of the fate of iron in the body and have led to a detailed map of its metabolism; however, a quantitative understanding at the systems level of how its components interact to produce tight regulation remains elusive. A mechanistic computational model of human liver iron metabolism, which includes the core regulatory components, is presented here. It was constructed based on known mechanisms of regulation and on their kinetic properties, obtained from several publications. The model was then quantitatively validated by comparing its results with previously published physiological data, and it is able to reproduce multiple experimental findings. A time course simulation following an oral dose of iron was compared to a clinical time course study and the simulation was found to recreate the dynamics and time scale of the systems response to iron challenge. A disease state simulation of haemochromatosis was created by altering a single reaction parameter that mimics a human haemochromatosis gene (HFE) mutation. The simulation provides a quantitative understanding of the liver iron overload that arises in this disease. This model supports and supplements understanding of the role of the liver as an iron sensor and provides a framework for further modelling, including simulations to identify valuable drug targets and design of experiments to improve further our knowledge of this system. PMID:24244122

Multiple scattering modeling pipeline for spectroscopy and photometry of airless Solar System objects

NASA Astrophysics Data System (ADS)

Penttilä, Antti; Väisänen, Timo; Markkanen, Johannes; Martikainen, Julia; Gritsevich, Maria; Muinonen, Karri

2017-10-01

We combine numerical tools to analyze the reflectance spectra of granular materials. Our motivation comes from the lack of tools when it comes to intimate mixing of materials and modeling space-weathering effects with nano- or micron-sized inclusions. The current practice is to apply a semi-physical models such as the Hapke models (e.g., Icarus 195, 2008). These are expressed in a closed form so that they are fast to apply. The problem is that the validity of the model is not guaranteed, and the derived properties related to particle scattering can be unrealistic (JQSRT 113, 2012).Our pipeline consists of individual scattering simulation codes and a main program that chains them together. The chain for analyzing a macroscopic target with space-weathered mineral would go as: (1) Scattering properties of small inclusions inside a host matrix are derived using exact Maxwell equation solvers. From the scattering properties, we use the so-called incoherent fields and Mueller matrices as input for the next step; (2) Scattering by a regolith grain is solved using a geometrical optics method with surface reflections, internal absorption, and internal diffuse scattering; (3) The radiative transfer simulation is executed inputting the regolith grains from the previous step as the scatterers in a macroscopic planar volume element.For the most realistic asteroid reflectance model, the chain would produce the properties of a planar surface element. Then, a shadowing simulation over the surface elements would be considered, and finally the asteroid phase function would be solved by integrating the bidirectional reflectance distribution function of the planar element over the object's realistic shape model.The tools in the proposed chain already exist, and practical task for us is to tie these together into an easy-to-use public pipeline. We plan to open the pipeline as a web-based open service a dedicated server, using Django application server and Python environment for the main functionality. The individual programs to be ran under the chain can still be programmed with Fortran, C, or other.We acknowledge the ERC AdG No. 320773 ‘SAEMPL’ and the computational resources provided by CSC — IT Center for Science Ltd., Finland.

A continuum dislocation dynamics framework for plasticity of polycrystalline materials

NASA Astrophysics Data System (ADS)

Askari, Hesam Aldin

The objective of this research is to investigate the mechanical response of polycrystals in different settings to identify the mechanisms that give rise to specific response observed in the deformation process. Particularly the large deformation of magnesium alloys and yield properties of copper in small scales are investigated. We develop a continuum dislocation dynamics framework based on dislocation mechanisms and interaction laws and implement this formulation in a viscoplastic self-consistent scheme to obtain the mechanical response in a polycrystalline system. The versatility of this method allows various applications in the study of problems involving large deformation, study of microstructure and its evolution, superplasticity, study of size effect in polycrystals and stochastic plasticity. The findings from the numerical solution are compared to the experimental results to validate the simulation results. We apply this framework to study the deformation mechanisms in magnesium alloys at moderate to fast strain rates and room temperature to 450 °C. Experiments for the same range of strain rates and temperatures were carried out to obtain the mechanical and material properties, and to compare with the numerical results. The numerical approach for magnesium is divided into four main steps; 1) room temperature unidirectional loading 2) high temperature deformation without grain boundary sliding 3) high temperature with grain boundary sliding mechanism 4) room temperature cyclic loading. We demonstrate the capability of our modeling approach in prediction of mechanical properties and texture evolution and discuss the improvement obtained by using the continuum dislocation dynamics method. The framework was also applied to nano-sized copper polycrystals to study the yield properties at small scales and address the observed yield scatter. By combining our developed method with a Monte Carlo simulation approach, the stochastic plasticity at small length scales was studied and the sources of the uncertainty in the polycrystalline structure are discussed. Our results suggest that the stochastic response is mainly because of a) stochastic plasticity due to dislocation substructure inside crystals and b) the microstructure of the polycrystalline material. The extent of the uncertainty is correlated to the "effective cell length" in the sampling procedure whether using simulations and experimental approach.

A model framework to represent plant-physiology and rhizosphere processes in soil profile simulation models

NASA Astrophysics Data System (ADS)

Vanderborght, J.; Javaux, M.; Couvreur, V.; Schröder, N.; Huber, K.; Abesha, B.; Schnepf, A.; Vereecken, H.

2013-12-01

Plant roots play a crucial role in several key processes in soils. Besides their impact on biogeochemical cycles and processes, they also have an important influence on physical processes such as water flow and transport of dissolved substances in soils. Interaction between plant roots and soil processes takes place at different scales and ranges from the scale of an individual root and its directly surrounding soil or rhizosphere over the scale of a root system of an individual plant in a soil profile to the scale of vegetation patterns in landscapes. Simulation models that are used to predict water flow and solute transport in soil-plant systems mainly focus on the individual plant root system scale, parameterize single-root scale phenomena, and aggregate the root system scale to the vegetation scale. In this presentation, we will focus on the transition from the single root to the root system scale. Using high resolution non-invasive imaging techniques and methods, gradients in soil properties and states around roots and their difference from the bulk soil properties could be demonstrated. Recent developments in plant sciences provide new insights in the mechanisms that control water fluxes in plants and in the adaptation of root properties or root plasticity to changing soil conditions. However, since currently used approaches to simulate root water uptake neither resolve these small scale processes nor represent processes and controls within the root system, transferring this information to the whole soil-plant system scale is a challenge. Using a simulation model that describes flow and transport processes in the soil, resolves flow and transport towards individual roots, and describes flow and transport within the root system, such a transfer could be achieved. We present a few examples that illustrate: (i) the impact of changed rhizosphere hydraulic properties, (ii) the effect of root hydraulic properties and root system architecture, (iii) the regulation of plant transpiration by root-zone produced plant hormones, and (iv) the impact of salt accumulation at the soil-root interface on root water uptake. We further propose a framework how this process knowledge could be implemented in root zone simulation models that do not resolve small scale processes.

Feasibility Study of SSTO Base Heating Simulation in Pulsed-Type Facilities

NASA Technical Reports Server (NTRS)

Park, Chung Sik; Sharma, Surendra; Edwards, Thomas A. (Technical Monitor)

1995-01-01

A laboratory simulation of the base heating environment of the proposed reusable Single-Stage-To-Orbit vehicle during its ascent flight was proposed. The rocket engine produces CO2 and H2, which are the main combustible components of the exhaust effluent. The burning of these species, known as afterburning, enhances the base region gas temperature as well as the base heating. To determine the heat flux on the SSTO vehicle, current simulation focuses on the thermochemistry of the afterburning, thermophysical properties of the base region gas, and ensuing radiation from the gas. By extrapolating from the Saturn flight data, the Damkohler number for the afterburning of SSTO vehicle is estimated to be of the order of 10. The limitations on the material strengths limit the laboratory simulation of the flight Damkohler number as well as other flow parameters. A plan is presented in impulse facilities using miniature rocket engines which generate the simulated rocket plume by electric ally-heating a H2/CO2 mixture.

A full year of snow on sea ice observations and simulations - Plans for MOSAiC 2019/20

NASA Astrophysics Data System (ADS)

Nicolaus, M.; Geland, S.; Perovich, D. K.

2017-12-01

The snow cover on sea on sea ice dominates many exchange processes and properties of the ice covered polar oceans. It is a major interface between the atmosphere and the sea ice with the ocean underneath. Snow on sea ice is known for its extraordinarily large spatial and temporal variability from micro scales and minutes to basin wide scales and decades. At the same time, snow cover properties and even snow depth distributions are among the least known and most difficult to observe climate variables. Starting in October 2019 and ending in October 2020, the international MOSAiC drift experiment will allow to observe the evolution of a snow pack on Arctic sea ice over a full annual cycle. During the drift with one ice floe along the transpolar drift, we will study snow processes and interactions as one of the main topics of the MOSAiC research program. Thus we will, for the first time, be able to perform such studies on seasonal sea ice and relate it to previous expeditions and parallel observations at different locations. Here we will present the current status of our planning of the MOSAiC snow program. We will summarize the latest implementation ideas to combine the field observations with numerical simulations. The field program will include regular manual observations and sampling on the main floe of the central observatory, autonomous recordings in the distributed network, airborne observations in the surrounding of the central observatory, and retrievals of satellite remote sensing products. Along with the field program, numerical simulations of the MOSAiC snow cover will be performed on different scales, including large-scale interaction with the atmosphere and the sea ice. The snow studies will also bridge between the different disciplines, including physical, chemical, biological, and geochemical measurements, samples, and fluxes. The main challenge of all measurements will be to accomplish the description of the full annual cycle.

Coupled Viscous Fluid Flow and Joint Deformation Analysis for Grout Injection in a Rock Joint

NASA Astrophysics Data System (ADS)

Kim, Hyung-Mok; Lee, Jong-Won; Yazdani, Mahmoud; Tohidi, Elham; Nejati, Hamid Reza; Park, Eui-Seob

2018-02-01

Fluid flow modeling is a major area of interest within the field of rock mechanics. The main objective of this study is to gain insight into the performance of grout injection inside jointed rock masses by numerical modeling of grout flow through a single rock joint. Grout flow has been widely simulated using non-Newtonian Bingham fluid characterized by two main parameters of dynamic viscosity and shear yield strength both of which are time dependent. The increasing value of these properties with injection time will apparently affect the parameters representing the grouting performance including grout penetration length and volumetric injection rate. In addition, through hydromechanical coupling a mutual influence between the injection pressure from the one side and the joint opening/closing behavior and the aperture profile variation on the other side is anticipated. This is capable of producing a considerable impact on grout spread within the rock joints. In this study based on the Bingham fluid model, a series of numerical analysis has been conducted using UDEC to simulate the flow of viscous grout in a single rock joint with smooth parallel surfaces. In these analyses, the time-dependent evolution of the grout fluid properties and the hydromechanical coupling have been considered to investigate their impact on grouting performance. In order to verify the validity of these simulations, the results of analyses including the grout penetration length and the injection flow rate were compared with a well-known analytical solution which is available for the simple case of constant grout properties and non-coupled hydraulic analysis. The comparison demonstrated that the grout penetration length can be overestimated when the time-dependent hardening of grout material is not considered. Moreover, due to the HM coupling, it was shown that the joint opening induced by injection pressure may have a considerable increasing impression on the values of penetration length and injected grout volume.

The mechanisms of plastic strain accommodation and post critical behavior of heterogeneous reactive composites subject to dynamic loading

NASA Astrophysics Data System (ADS)

Olney, Karl L.

The dynamic behavior of granular/porous and laminate reactive materials is of interest due to their practical applications; reactive structural components, reactive fragments, etc. The mesostructural properties control meso- and macro-scale dynamic behavior of these heterogeneous composites including the behavior during the post-critical stage of deformation. They heavily influence mechanisms of fragment generation and the in situ development of local hot spots, which act as sites of ignition in these materials. This dissertation concentrates on understanding the mechanisms of plastic strain accommodation in two representative reactive material systems with different heterogeneous mesostructrues: Aluminum-Tungsten granular/porous and Nickel-Aluminum laminate composites. The main focus is on the interpretation of results of the following dynamic experiments conducted at different strain and strain rates: drop weight tests, explosively expanded ring experiments, and explosively collapsed thick walled cylinder experiments. Due to the natural limitations in the evaluation of the mesoscale behavior of these materials experimentally and the large variation in the size scales between the mesostructural level and the sample, it is extremely difficult, if not impossible, to examine the mesoscale behavior in situ. Therefore, numerical simulations of the corresponding experiments are used as the main tool to explore material behavior at the mesoscale. Numerical models were developed to elucidate the mechanisms of plastic strain accommodation and post critical behavior in these heterogeneous composites subjected to dynamic loading. These simulations were able to reproduce the qualitative and quantitative features that were observable in the experiments and provided insight into the evolution of the mechanisms of plastic strain accommodation and post critical behavior in these materials with complex mesotructure. Additionally, these simulations provided a framework to examine the influence of various mesoscale properties such as the bonding of interfaces, the role of material properties, and the influence of mesoscale geometry. The results of this research are helpful in the design of material mesotructures conducive to the desirable behavior under dynamic loading.

Three-dimensional dust aerosol distribution and extinction climatology over northern Africa simulated with the ALADIN numerical prediction model from 2006 to 2010

NASA Astrophysics Data System (ADS)

Mokhtari, M.; Tulet, P.; Fischer, C.; Bouteloup, Y.; Bouyssel, F.; Brachemi, O.

2015-08-01

The seasonal cycle and optical properties of mineral dust aerosols in northern Africa were simulated for the period from 2006 to 2010 using the numerical atmospheric model ALADIN (Aire Limitée Adaptation dynamique Développement InterNational) coupled to the surface scheme SURFEX (SURFace EXternalisée). The particularity of the simulations is that the major physical processes responsible for dust emission and transport, as well as radiative effects, are taken into account on short timescales and at mesoscale resolution. The aim of these simulations is to quantify the dust emission and deposition, locate the major areas of dust emission and establish a climatology of aerosol optical properties in northern Africa. The mean monthly aerosol optical thickness (AOT) simulated by ALADIN is compared with the AOTs derived from the standard Dark Target (DT) and Deep Blue (DB) algorithms of the Aqua-MODIS (MODerate resolution Imaging Spectroradiometer) products over northern Africa and with a set of sun photometer measurements located at Banizoumbou, Cinzana, Soroa, Mbour and Cape Verde. The vertical distribution of dust aerosol represented by extinction profiles is also analysed using CALIOP (Cloud-Aerosol Lidar with Orthogonal Polarization) observations. The annual dust emission simulated by ALADIN over northern Africa is 878 Tg year-1. The Bodélé Depression appears to be the main area of dust emission in northern Africa, with an average estimate of about 21.6 Tg year-1. The simulated AOTs are in good agreement with satellite and sun photometer observations. The positions of the maxima of the modelled AOTs over northern Africa match the observed positions, and the ALADIN simulations satisfactorily reproduce the various dust events over the 2006-2010 period. The AOT climatology proposed in this paper provides a solid database of optical properties and consolidates the existing climatology over this region derived from satellites, the AERONET network and regional climate models. Moreover, the 3-D distribution of the simulated AOTs also provides information about the vertical structure of the dust aerosol extinction.

Reservoir transport and poroelastic properties from oscillating pore pressure experiments

NASA Astrophysics Data System (ADS)

Hasanov, Azar K.

Hydraulic transport properties of reservoir rocks, permeability and storage capacity are traditionally defined as rock properties, responsible for the passage of fluids through the porous rock sample, as well as their storage. The evaluation of both is an important part of any reservoir characterization workflow. Moreover, permeability and storage capacity are main inputs into any reservoir simulation study, routinely performed by reservoir engineers on almost any major oil and gas field in the world. An accurate reservoir simulation is essential for production forecast and economic analysis, hence the transport properties directly control the profitability of the petroleum reservoir and their estimation is vital for oil and gas industry. This thesis is devoted to an integrated study of reservoir rocks' hydraulic, streaming potential and poroelastic properties as measured with the oscillating pore pressure experiment. The oscillating pore pressure method is traditionally used to measure hydraulic transport properties. We modified the method and built an experimental setup, capable of measuring all aforementioned rock properties simultaneously. The measurements were carried out for four conventional reservoir-rock quality samples at a range of oscillation frequencies and effective stresses. An apparent frequency dependence of permeability and streaming potential coupling coefficient was observed. Measured frequency dispersion of drained poroelastic properties indicates an intrinsically inelastic nature of the porous mineral rock frame. Standard Linear Model demonstrated the best fit to the experimental dispersion data. Pore collapse and grain crushing effects took place during hydrostatic loading of the dolomitic sample and were observed in permeability, coupling coefficient and poroelastic measurements simultaneously. I established that hydraulically-measured storage capacities are overestimated by almost one order of magnitude when compared to elastically-derived ones. The fact that the values of storage capacities as estimated from the hydraulic component of the oscillating pore pressure experiment are unreliable was also demonstrated by comparing poroelastic Biot and Skempton coefficients. These coefficients were estimated both from hydraulic and strain measurements and the comparison of two datasets points out ambiguity of hydraulic measurements. I also introduce a novel method, which allowed us to estimate the permeability from the full range of acquired frequency data by utilizing a nonlinear least-squares regression. I additionally performed numerical simulation of oscillatory fluid flow. The simulated frequency-dependent results displayed an excellent agreement with both analytical solution and experimental data. This agreement proves that numerical simulation is a powerful tool in predicting frequency response of a porous rock sample to harmonic pore pressure excitations.

Mechanical modeling and characterization of meniscus tissue using flat punch indentation and inverse finite element method.

PubMed

Seyfi, Behzad; Fatouraee, Nasser; Imeni, Milad

2018-01-01

In this paper, to characterize the mechanical properties of meniscus by considering its local microstructure, a novel nonlinear poroviscoelastic Finite Element (FE) model has been developed. To obtain the mechanical response of meniscus, indentation experiments were performed on bovine meniscus samples. The ramp-relaxation test scenario with different depths and preloads was designed to capture the mechanical characteristics of the tissue in different regions of the medial and lateral menisci. Thereafter, a FE simulation was performed considering experimental conditions. Constitutive parameters were optimized by solving a FE-based inverse problem using the heuristic Simulated Annealing (SA) optimization algorithm. These parameters were ranged according to previously reported data to improve the optimization procedure. Based on the results, the mechanical properties of meniscus were highly influenced by both superficial and main layers. At low indentation depths, a high percentage relaxation (p < 0.01) with a high relaxation rate (p < 0.05) was obtained, due to the poroelastic and viscoelastic nature of the superficial layer. Increasing both penetration depth and preload level involved the main layer response and caused alterations in hyperelastic and viscoelastic parameters of the tissue, such that for both layers, the shear modulus was increased (p < 0.01) while the rate and percentage of relaxation were decreased (p < 0.01). Results reflect that, shear modulus of the main layer in anterior region is higher than central and posterior sites in medial meniscus. In contrast, in lateral meniscus, posterior side is stiffer than central and anterior sides. Copyright © 2017 Elsevier Ltd. All rights reserved.

Lagrangian particles with mixing. I. Simulating scalar transport

NASA Astrophysics Data System (ADS)

Klimenko, A. Y.

2009-06-01

The physical similarity and mathematical equivalence of continuous diffusion and particle random walk forms one of the cornerstones of modern physics and the theory of stochastic processes. The randomly walking particles do not need to posses any properties other than location in physical space. However, particles used in many models dealing with simulating turbulent transport and turbulent combustion do posses a set of scalar properties and mixing between particle properties is performed to reflect the dissipative nature of the diffusion processes. We show that the continuous scalar transport and diffusion can be accurately specified by means of localized mixing between randomly walking Lagrangian particles with scalar properties and assess errors associated with this scheme. Particles with scalar properties and localized mixing represent an alternative formulation for the process, which is selected to represent the continuous diffusion. Simulating diffusion by Lagrangian particles with mixing involves three main competing requirements: minimizing stochastic uncertainty, minimizing bias introduced by numerical diffusion, and preserving independence of particles. These requirements are analyzed for two limited cases of mixing between two particles and mixing between a large number of particles. The problem of possible dependences between particles is most complicated. This problem is analyzed using a coupled chain of equations that has similarities with Bogolubov-Born-Green-Kirkwood-Yvon chain in statistical physics. Dependences between particles can be significant in close proximity of the particles resulting in a reduced rate of mixing. This work develops further ideas introduced in the previously published letter [Phys. Fluids 19, 031702 (2007)]. Paper I of this work is followed by Paper II [Phys. Fluids 19, 065102 (2009)] where modeling of turbulent reacting flows by Lagrangian particles with localized mixing is specifically considered.

Sensitivity of simulated snow cloud properties to mass-diameter parameterizations.

NASA Astrophysics Data System (ADS)

Duffy, G.; Nesbitt, S. W.; McFarquhar, G. M.

2015-12-01

Mass to diameter (m-D) relationships are used in model parameterization schemes to represent ice cloud microphysics and in retrievals of bulk cloud properties from remote sensing instruments. One of the most common relationships, used in the current Global Precipitation Measurement retrieval algorithm for example, assigns the density of snow as a constant tenth of the density of ice (0.1g/m^3). This assumption stands in contrast to the results of derived m-D relationships of snow particles, which imply decreasing particle densities at larger sizes and result in particle masses orders of magnitude below the constant density relationship. In this study, forward simulations of bulk cloud properties (e.g., total water content, radar reflectivity and precipitation rate) derived from measured size distributions using several historical m-D relationships are presented. This expands upon previous studies that mainly focused on smaller ice particles because of the examination of precipitation-sized particles here. In situ and remote sensing data from the GPM Cold season Experiment (GCPEx) and Canadian CloudSAT/Calypso Validation Program (C3VP), both synoptic snowstorm field experiments in southern Ontario, Canada, are used to evaluate the forward simulations against total water content measured by the Nevzorov and Cloud Spectrometer and Impactor (CSI) probe, radar reflectivity measured by a C band ground based radar and a nadir pointing Ku/Ka dual frequency airborne radar, and precipitation rate measured by a 2D video disdrometer. There are differences between the bulk cloud properties derived using varying m-D relations, with constant density assumptions producing results differing substantially from the bulk measured quantities. The variability in bulk cloud properties derived using different m-D relations is compared against the natural variability in those parameters seen in the GCPEx and C3VP field experiments.

Thermodynamic properties of diamond and wurtzite model fluids from computer simulation and thermodynamic perturbation theory

NASA Astrophysics Data System (ADS)

Zhou, S.; Solana, J. R.

2018-03-01

Monte Carlo NVT simulations have been performed to obtain the thermodynamic and structural properties and perturbation coefficients up to third order in the inverse temperature expansion of the Helmholtz free energy of fluids with potential models proposed in the literature for diamond and wurtzite lattices. These data are used to analyze performance of a coupling parameter series expansion (CPSE). The main findings are summarized as follows, (1) The CPSE provides accurate predictions of the first three coefficient in the inverse temperature expansion of Helmholtz free energy for the potential models considered and the thermodynamic properties of these fluids are predicted more accurately when the CPSE is truncated at second or third order. (2) The Barker-Henderson (BH) recipe is appropriate for determining the effective hard sphere diameter for strongly repulsive potential cores, but its performance worsens with increasing the softness of the potential core. (3) For some thermodynamic properties the first-order CPSE works better for the diamond potential, whose tail is dominated by repulsive interactions, than for the potential, whose tail is dominated by attractive interactions. However, the first-order CPSE provides unsatisfactory results for the excess internal energy and constant-volume excess heat capacity for the two potential models.

Carbon nanotube conditioning: ab initio simulations of the effect of defects and doping on the electronic properties of carbon nanotube systems.

NASA Astrophysics Data System (ADS)

Soto, Matias; Barrera, Enrique

Using carbon nanotubes for electrical conduction applications at the macroscale has proven to be a difficult task, mainly, due to defects and impurities present, and lack of uniform electronic properties in synthesized carbon nanotube bundles. Some researchers have suggested that growing only metallic armchair nanotubes and arranging them with an ideal contact length could lead to the ultimate electrical conductivity; however, such recipe presents too high of a cost to pay. A different route and the topic of this work is to learn to manage the defects, impurities, and the electronic properties of carbon nanotubes present, so that the electrical conduction of a bundle or even wire may be enhanced. We used density functional theory calculations to study the effect of defects and doping on the electronic structure of metallic, semi-metal and semiconducting carbon nanotubes in order to gain a clear picture of their properties. Additionally, using dopants to increase the conductance across a junction between two carbon nanotubes was studied for different configurations. Finally, interaction potentials obtained via first-principles calculations were generalized by developing mathematical models for the purpose of running simulations at a larger length scale using molecular dynamics. Partial funding was received from CONACyT Scholarship 314419.

RECONNECTION PROPERTIES OF LARGE-SCALE CURRENT SHEETS DURING CORONAL MASS EJECTION ERUPTIONS

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

Lynch, B. J.; Kazachenko, M. D.; Edmondson, J. K.

2016-07-20

We present a detailed analysis of the properties of magnetic reconnection at large-scale current sheets (CSs) in a high cadence version of the Lynch and Edmondson 2.5D MHD simulation of sympathetic magnetic breakout eruptions from a pseudostreamer source region. We examine the resistive tearing and break-up of the three main CSs into chains of X- and O-type null points and follow the dynamics of magnetic island growth, their merging, transit, and ejection with the reconnection exhaust. For each CS, we quantify the evolution of the length-to-width aspect ratio (up to ∼100:1), Lundquist number (∼10{sup 3}), and reconnection rate (inflow-to-outflow ratiosmore » reaching ∼0.40). We examine the statistical and spectral properties of the fluctuations in the CSs resulting from the plasmoid instability, including the distribution of magnetic island area, mass, and flux content. We show that the temporal evolution of the spectral index of the reconnection-generated magnetic energy density fluctuations appear to reflect global properties of the CS evolution. Our results are in excellent agreement with recent, high-resolution reconnection-in-a-box simulations even though our CSs’ formation, growth, and dynamics are intrinsically coupled to the global evolution of sequential sympathetic coronal mass ejection eruptions.« less

Generating Inviscid and Viscous Fluid Flow Simulations over a Surface Using a Quasi-simultaneous Technique

NASA Technical Reports Server (NTRS)

Sturdza, Peter (Inventor); Martins-Rivas, Herve (Inventor); Suzuki, Yoshifumi (Inventor)

2014-01-01

A fluid-flow simulation over a computer-generated surface is generated using a quasi-simultaneous technique. The simulation includes a fluid-flow mesh of inviscid and boundary-layer fluid cells. An initial fluid property for an inviscid fluid cell is determined using an inviscid fluid simulation that does not simulate fluid viscous effects. An initial boundary-layer fluid property a boundary-layer fluid cell is determined using the initial fluid property and a viscous fluid simulation that simulates fluid viscous effects. An updated boundary-layer fluid property is determined for the boundary-layer fluid cell using the initial fluid property, initial boundary-layer fluid property, and an interaction law. The interaction law approximates the inviscid fluid simulation using a matrix of aerodynamic influence coefficients computed using a two-dimensional surface panel technique and a fluid-property vector. An updated fluid property is determined for the inviscid fluid cell using the updated boundary-layer fluid property.

Finite element analysis and simulation of rheological properties of bulk molding compound (BMC)

NASA Astrophysics Data System (ADS)

Ergin, M. Fatih; Aydin, Ismail

2013-12-01

Bulk molding compound (BMC) is one of the important composite materials with various engineering applications. BMC is a thermoset plastic resin blend of various inert fillers, fiber reinforcements, catalysts, stabilizers and pigments that form a viscous, molding compound. Depending on the end-use application, bulk molding compounds are formulated to achieve close dimensional control, flame and scratch resistance, electrical insulation, corrosion and stain resistance, superior mechanical properties, low shrink and color stability. Its excellent flow characteristics, dielectric properties, and flame resistance make this thermoset material well-suited to a wide variety of applications requiring precision in detail and dimensions as well as high performance. When a BMC is used for these purposes, the rheological behavior and properties of the BMC is the main concern. In this paper, finite element analysis of rheological properties of bulk molding composite material was studied. For this purpose, standard samples of composite material were obtained by means of uniaxial hot pressing. 3 point flexural tests were then carried out by using a universal testing machine. Finite element analyses were then performed with defined material properties within a specific constitutive material behavior. Experimental and numerical results were then compared. Good correlation between the numerical simulation and the experimental results was obtained. It was expected with this study that effects of various process parameters and boundary conditions on the rheological behavior of bulk molding compounds could be determined by means of numerical analysis without detailed experimental work.

Visualization of spatial-temporal data based on 3D virtual scene

NASA Astrophysics Data System (ADS)

Wang, Xianghong; Liu, Jiping; Wang, Yong; Bi, Junfang

2009-10-01

The main purpose of this paper is to realize the expression of the three-dimensional dynamic visualization of spatialtemporal data based on three-dimensional virtual scene, using three-dimensional visualization technology, and combining with GIS so that the people's abilities of cognizing time and space are enhanced and improved by designing dynamic symbol and interactive expression. Using particle systems, three-dimensional simulation, virtual reality and other visual means, we can simulate the situations produced by changing the spatial location and property information of geographical entities over time, then explore and analyze its movement and transformation rules by changing the interactive manner, and also replay history and forecast of future. In this paper, the main research object is the vehicle track and the typhoon path and spatial-temporal data, through three-dimensional dynamic simulation of its track, and realize its timely monitoring its trends and historical track replaying; according to visualization techniques of spatialtemporal data in Three-dimensional virtual scene, providing us with excellent spatial-temporal information cognitive instrument not only can add clarity to show spatial-temporal information of the changes and developments in the situation, but also be used for future development and changes in the prediction and deduction.

Identification of Binding Modes for Amino Naphthalene 2-Cyanoacrylate (ANCA) Probes to Amyloid Fibrils from Molecular Dynamics Simulations.

PubMed

He, Huan; Xu, Juan; Cheng, Dan-Yang; Fu, Li; Ge, Yu-Shu; Jiang, Feng-Lei; Liu, Yi

2017-02-16

The amino naphthalene 2-cyanoacrylate (ANCA) probe is a kind of fluorescent amyloid binding probe that can report different fluorescence emissions when bound to various amyloid deposits in tissue, while their interactions with amyloid fibrils remain unclear due to the insoluble nature of amyloid fibrils. Here, all-atom molecular dynamics simulations were used to investigate the interaction between ANCA probes with three different amyloid fibrils. Two common binding modes of ANCA probes on Aβ40 amyloid fibrils were identified by cluster analysis of multiple simulations. The van der Waals and electrostatic interactions were found to be major driving forces for the binding. Atomic contacts analysis and binding free energy decomposition results suggested that the hydrophobic part of ANCA mainly interacts with aromatic side chains on the fibril surface and the hydrophilic part mainly interacts with positive charged residues in the β-sheet region. By comparing the binding modes with different fibrils, we can find that ANCA adopts different conformations while interacting with residues of different hydrophobicity, aromaticity, and electrochemical properties in the β-sheet region, which accounts for its selective mechanism toward different amyloid fibrils.

Dynamic Acquisition and Retrieval Tool (DART) for Comet Sample Return : Session: 2.06.Robotic Mobility and Sample Acquisition Systems

NASA Technical Reports Server (NTRS)

Badescu, Mircea; Bonitz, Robert; Kulczycki, Erick; Aisen, Norman; Dandino, Charles M.; Cantrell, Brett S.; Gallagher, William; Shevin, Jesse; Ganino, Anthony; Haddad, Nicolas;

Vibrationally high-resolved electronic spectra of MCl2 (M=C, Si, Ge, Sn, Pb) and photoelectron spectra of MCl2(.).

PubMed

Ran, Yibin; Pang, Min; Shen, Wei; Li, Ming; He, Rongxing

2016-10-05

We systematically studied the vibrational-resolved electronic spectra of group IV dichlorides using the Franck-Condon approximation combined with the Duschinsky and Herzberg-Teller effects in harmonic and anharmonic frameworks (only the simulation of absorption spectra includes the anharmonicity). Calculated results showed that the band shapes of simulated spectra are in accordance with those of the corresponding experimental or theoretical ones. We found that the symmetric bend mode in progression of absorption is the most active one, whereas the main contributor in photoelectron spectra is the symmetric stretching mode. Moreover, the Duschinsky and anharmonic effects exert weak influence on the absorption spectra, except for PbCl2 molecule. The theoretical insights presented in this work are significant in understanding the photophysical properties of MCl2 (M=C, Si, Ge, Sn, Pb) and studying the Herzberg-Teller and the anharmonic effects on the absorption spectra of new dichlorides of this main group. Copyright © 2016 Elsevier B.V. All rights reserved.

Palpation simulator with stable haptic feedback.

PubMed

Kim, Sang-Youn; Ryu, Jee-Hwan; Lee, WooJeong

2015-01-01

The main difficulty in constructing palpation simulators is to compute and to generate stable and realistic haptic feedback without vibration. When a user haptically interacts with highly non-homogeneous soft tissues through a palpation simulator, a sudden change of stiffness in target tissues causes unstable interaction with the object. We propose a model consisting of a virtual adjustable damper and an energy measuring element. The energy measuring element gauges energy which is stored in a palpation simulator and the virtual adjustable damper dissipates the energy to achieve stable haptic interaction. To investigate the haptic behavior of the proposed method, impulse and continuous inputs are provided to target tissues. If a haptic interface point meets with the hardest portion in the target tissues modeled with a conventional method, we observe unstable motion and feedback force. However, when the target tissues are modeled with the proposed method, a palpation simulator provides stable interaction without vibration. The proposed method overcomes a problem in conventional haptic palpation simulators where unstable force or vibration can be generated if there is a big discrepancy in material property between an element and its neighboring elements in target tissues.

PetriScape - A plugin for discrete Petri net simulations in Cytoscape.

PubMed

Almeida, Diogo; Azevedo, Vasco; Silva, Artur; Baumbach, Jan

2016-06-04

Systems biology plays a central role for biological network analysis in the post-genomic era. Cytoscape is the standard bioinformatics tool offering the community an extensible platform for computational analysis of the emerging cellular network together with experimental omics data sets. However, only few apps/plugins/tools are available for simulating network dynamics in Cytoscape 3. Many approaches of varying complexity exist but none of them have been integrated into Cytoscape as app/plugin yet. Here, we introduce PetriScape, the first Petri net simulator for Cytoscape. Although discrete Petri nets are quite simplistic models, they are capable of modeling global network properties and simulating their behaviour. In addition, they are easily understood and well visualizable. PetriScape comes with the following main functionalities: (1) import of biological networks in SBML format, (2) conversion into a Petri net, (3) visualization as Petri net, and (4) simulation and visualization of the token flow in Cytoscape. PetriScape is the first Cytoscape plugin for Petri nets. It allows a straightforward Petri net model creation, simulation and visualization with Cytoscape, providing clues about the activity of key components in biological networks.

PetriScape - A plugin for discrete Petri net simulations in Cytoscape.

PubMed

Almeida, Diogo; Azevedo, Vasco; Silva, Artur; Baumbach, Jan

2016-03-01

Systems biology plays a central role for biological network analysis in the post-genomic era. Cytoscape is the standard bioinformatics tool offering the community an extensible platform for computational analysis of the emerging cellular network together with experimental omics data sets. However, only few apps/plugins/tools are available for simulating network dynamics in Cytoscape 3. Many approaches of varying complexity exist but none of them have been integrated into Cytoscape as app/plugin yet. Here, we introduce PetriScape, the first Petri net simulator for Cytoscape. Although discrete Petri nets are quite simplistic models, they are capable of modeling global network properties and simulating their behaviour. In addition, they are easily understood and well visualizable. PetriScape comes with the following main functionalities: (1) import of biological networks in SBML format, (2) conversion into a Petri net, (3) visualization as Petri net, and (4) simulation and visualization of the token flow in Cytoscape. PetriScape is the first Cytoscape plugin for Petri nets. It allows a straightforward Petri net model creation, simulation and visualization with Cytoscape, providing clues about the activity of key components in biological networks.

Improved simulation of Antarctic sea ice due to the radiative effects of falling snow

NASA Astrophysics Data System (ADS)

Li, J.-L. F.; Richardson, Mark; Hong, Yulan; Lee, Wei-Liang; Wang, Yi-Hui; Yu, Jia-Yuh; Fetzer, Eric; Stephens, Graeme; Liu, Yinghui

2017-08-01

Southern Ocean sea-ice cover exerts critical control on local albedo and Antarctic precipitation, but simulated Antarctic sea-ice concentration commonly disagrees with observations. Here we show that the radiative effects of precipitating ice (falling snow) contribute substantially to this discrepancy. Many models exclude these radiative effects, so they underestimate both shortwave albedo and downward longwave radiation. Using two simulations with the climate model CESM1, we show that including falling-snow radiative effects improves the simulations relative to cloud properties from CloudSat-CALIPSO, radiation from CERES-EBAF and sea-ice concentration from passive microwave sensors. From 50-70°S, the simulated sea-ice-area bias is reduced by 2.12 × 106 km2 (55%) in winter and by 1.17 × 106 km2 (39%) in summer, mainly because increased wintertime longwave heating restricts sea-ice growth and so reduces summer albedo. Improved Antarctic sea-ice simulations will increase confidence in projected Antarctic sea level contributions and changes in global warming driven by long-term changes in Southern Ocean feedbacks.

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

McLaughlin, E.; Gupta, S.

This project mainly involves a molecular dynamics and Monte Carlo study of the effect of molecular shape on thermophysical properties of bulk fluids with an emphasis on the aromatic hydrocarbon liquids. In this regard we have studied the modeling, simulation methodologies, and predictive and correlating methods for thermodynamic properties of fluids of nonspherical molecules. In connection with modeling we have studied the use of anisotropic site-site potentials, through a modification of the Gay-Berne Gaussian overlap potential, to successfully model the aromatic rings after adding the necessary electrostatic moments. We have also shown these interaction sites should be located at themore » geometric centers of the chemical groups. In connection with predictive methods, we have shown two perturbation type theories to work well for fluids modeled using one-center anisotropic potentials and the possibility exists for extending these to anisotropic site-site models. In connection with correlation methods, we have studied, through simulations, the effect of molecular shape on the attraction term in the generalized van der Waals equation of state for fluids of nonspherical molecules and proposed a possible form which is to be studied further. We have successfully studied the vector and parallel processing aspects of molecular simulations for fluids of nonspherical molecules.« less

Improving Tribological Properties of Multialkylated Cyclopentanes under Simulated Space Environment: Two Feasible Approaches.

PubMed

Fan, Xiaoqiang; Wang, Liping; Li, Wen; Wan, Shanhong

2015-07-08

Space mechanisms require multialkylated cyclopentanes (MACs) more lubricious, more reliable, more durable, and better adaptive to harsh space environments. In this study, two kinds of additives were added into MACs for improving the tribological properties under simulated space environments: (a) solid nanoparticles (tungsten disulfide (WS2), tungsten trioxide (WO3), lanthanum oxide (La2O3), and lanthanum trifluoride (LaF3)) for steel/steel contacts; (b) liquid additives like zinc dialkyldithiophosphate (ZDDP) and molybdenum dialkyldithiocarbamate (MoDTC) for steel/steel and steel/diamond-like carbon (DLC) contacts. The results show that, under harsh simulated space environments, addition of the solid nanoparticles into MACs allows the wear to be reduced by up to one order magnitude, while liquid additives simultaneously reduce friction and wear by 80% and 93%, respectively. Friction mechanisms were proposed according to surface/interface analysis techniques, such as X-ray photoelectron spectroscopy (XPS) and time-of-flight secondary ion mass spectroscopy (TOF-SIMS). The role of solid nanoparticles in reducing friction and wear mainly depends on their surface enhancement effect, and the liquid additives are attributed to the formation of tribochemical reaction film derived from ZDDP and MoDTC on the sliding surfaces.

3D Realistic Radiative Hydrodynamic Modeling of a Moderate-Mass Star: Effects of Rotation

NASA Astrophysics Data System (ADS)

Kitiashvili, Irina; Kosovichev, Alexander G.; Mansour, Nagi N.; Wray, Alan A.

2018-01-01

Recent progress in stellar observations opens new perspectives in understanding stellar evolution and structure. However, complex interactions in the turbulent radiating plasma together with effects of magnetic fields and rotation make inferences of stellar properties uncertain. The standard 1D mixing-length-based evolutionary models are not able to capture many physical processes of stellar interior dynamics, but they provide an initial approximation of the stellar structure that can be used to initialize 3D time-dependent radiative hydrodynamics simulations, based on first physical principles, that take into account the effects of turbulence, radiation, and others. In this presentation we will show simulation results from a 3D realistic modeling of an F-type main-sequence star with mass 1.47 Msun, in which the computational domain includes the upper layers of the radiation zone, the entire convection zone, and the photosphere. The simulation results provide new insight into the formation and properties of the convective overshoot region, the dynamics of the near-surface, highly turbulent layer, the structure and dynamics of granulation, and the excitation of acoustic and gravity oscillations. We will discuss the thermodynamic structure, oscillations, and effects of rotation on the dynamics of the star across these layers.

A fast exact simulation method for a class of Markov jump processes.

PubMed

Li, Yao; Hu, Lili

2015-11-14

A new method of the stochastic simulation algorithm (SSA), named the Hashing-Leaping method (HLM), for exact simulations of a class of Markov jump processes, is presented in this paper. The HLM has a conditional constant computational cost per event, which is independent of the number of exponential clocks in the Markov process. The main idea of the HLM is to repeatedly implement a hash-table-like bucket sort algorithm for all times of occurrence covered by a time step with length τ. This paper serves as an introduction to this new SSA method. We introduce the method, demonstrate its implementation, analyze its properties, and compare its performance with three other commonly used SSA methods in four examples. Our performance tests and CPU operation statistics show certain advantages of the HLM for large scale problems.

Simulation Of The Synovial Fluid In A Deformable Cavity

NASA Astrophysics Data System (ADS)

Martinez-Gutierrez, Nancy; Ibarra-Bracamontes, Laura A.

2016-11-01

The main components of a synovial joint are a cartilage and a biofluid known as the synovial fluid. The results were obtained using the FLUENT software to simulate the behavior of the synovial fluid within a deformable cavity with a simple geometry. The cartilage is represented as a porous region. By reducing the available region for the fluid, a fluid displacement into the cartilage is induced. The total pressure reached in the interface of the deformable cavity and the porous region is presented. The geometry and properties of the system are scaled to values found in a knee joint. The effect of deformation rate, fluid viscosity and properties of the porous medium on the total pressure reached are analyzed. The higher pressures are reached either for high deformation rate or when the fluid viscosity increases. This study was supported by the Mexican Council of Science and Technology (CONACyT) and by the Scientific Research Coordination of the University of Michoacan in Mexico.

Modeling of the illumination driven coma of 67P/Churyumov-Gerasimenko

NASA Astrophysics Data System (ADS)

Bieler, André

2015-04-01

In this paper we present results modeling 67P/Churyumov-Gerasimenko's (C-G) neutral coma properties observed by the Rosetta ROSINA experiment with 3 different model approaches. The basic assumption for all models is the idea that the out-gassing properties of C-G are mainly illumination driven. With this assumption all models are capable of reproducing most features in the neutral coma signature as detected by the ROSINA-COPS instrument over several months. The models include the realistic shape model of the nucleus to calculate the illumination conditions over time which are used to define the boundary conditions for the hydrodynamic (BATS-R-US code) and the Direct Simulation Monte Carlo (AMPS code) simulations. The third model finally computes the projection of the total illumination on the comet surface towards the spacecraft. Our results indicate that at large heliocentric distances (3.5 to 2.8 AU) most gas coma structures observed by the in-situ instruments can be explained by uniformly distributed activity regions spread over the whole nucleus surface.

Effect of Capillary Tube’s Shape on Capillary Rising Regime for Viscos Fluids

NASA Astrophysics Data System (ADS)

Soroush, F.; Moosavi, A.

2018-05-01

When properties of the displacing fluid are considered, the rising profile of the penetrating fluid in a capillary tube deviates from its classical Lucas-Washburn profile. Also, shape of capillary tube can affect the rising profile in different aspects. In this article, effect of capillary tube’s shape on the vertical capillary motion in presence of gravity is investigated by considering the properties of the displacing fluid. According to the fact that the differential equation of the capillary rising for a non-simple wall type is very difficult to solve analytically, a finite element simulation model is used for this study. After validation of the simulation model with an experiment that has been done with a simple capillary tube, shape of the capillary tube’s wall is changed in order to understand its effects on the capillary rising and different motion regimes that may appear according to different geometries. The main focus of this article is on the sinusoidal wall shapes and comparing them with a simple wall.

Conformational rigidity in a lattice model of proteins.

PubMed

Collet, Olivier

2003-06-01

It is shown in this paper that some simulations of protein folding in lattice models, which use an incorrect implementation of the Monte Carlo algorithm, do not converge towards thermal equilibrium. I developed a rigorous treatment for protein folding simulation on a lattice model relying on the introduction of a parameter standing for the rigidity of the conformations. Its properties are discussed and its role during the folding process is elucidated. The calculation of thermal properties of small chains living on a two-dimensional lattice is performed and a Bortz-Kalos-Lebowitz scheme is implemented in the presented method in order to study kinetics of chains at very low temperature. The coefficients of the Arrhenius law obtained with this algorithm are found to be in excellent agreement with the value of the main potential barrier of the system. Finally, a scenario of the mechanisms, including the rigidity parameters, that guide a protein towards its native structure, at medium temperature, is given.

Diffusion and viscosity of liquid tin: Green-Kubo relationship-based calculations from molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Mouas, Mohamed; Gasser, Jean-Georges; Hellal, Slimane; Grosdidier, Benoît; Makradi, Ahmed; Belouettar, Salim

2012-03-01

Molecular dynamics (MD) simulations of liquid tin between its melting point and 1600 °C have been performed in order to interpret and discuss the ionic structure. The interactions between ions are described by a new accurate pair potential built within the pseudopotential formalism and the linear response theory. The calculated structure factor that reflects the main information on the local atomic order in liquids is compared to diffraction measurements. Having some confidence in the ability of this pair potential to give a good representation of the atomic structure, we then focused our attention on the investigation of the atomic transport properties through the MD computations of the velocity autocorrelation function and stress autocorrelation function. Using the Green-Kubo formula (for the first time to our knowledge for liquid tin) we determine the macroscopic transport properties from the corresponding microscopic time autocorrelation functions. The selfdiffusion coefficient and the shear viscosity as functions of temperature are found to be in good agreement with the experimental data.

Modeling Information Content Via Dirichlet-Multinomial Regression Analysis.

PubMed

Ferrari, Alberto

2017-01-01

Shannon entropy is being increasingly used in biomedical research as an index of complexity and information content in sequences of symbols, e.g. languages, amino acid sequences, DNA methylation patterns and animal vocalizations. Yet, distributional properties of information entropy as a random variable have seldom been the object of study, leading to researchers mainly using linear models or simulation-based analytical approach to assess differences in information content, when entropy is measured repeatedly in different experimental conditions. Here a method to perform inference on entropy in such conditions is proposed. Building on results coming from studies in the field of Bayesian entropy estimation, a symmetric Dirichlet-multinomial regression model, able to deal efficiently with the issue of mean entropy estimation, is formulated. Through a simulation study the model is shown to outperform linear modeling in a vast range of scenarios and to have promising statistical properties. As a practical example, the method is applied to a data set coming from a real experiment on animal communication.

The effects of side-chain-induced disorder on the emission spectra and quantum yields of oligothiophene nano-aggregates. A combined experimental and MD-TDDFT study

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

Hong, Jiyun; Jeon, SuKyung; Kim, Janice J.

2014-07-24

Oligomeric thiophenes are commonly-used components in organic electronics and solar cells. These molecules stack and/or aggregate readily under the processing conditions used to form thin films for these applications, significantly altering their optical and charge-transport properties. To determine how these effects depend on the substitution pattern of the thiophene main chains, nano-aggregates of three sexi-thiophene (6T) oligomers having different alkyl substitution patterns were formed using solvent poisoning techniques and studied using steady-state and time-resolved emission spectroscopy. The results indicate the substantial role played by the side-chain substituents in determining the emissive properties of these species. Both the measured spectral changesmore » and their dependence on substitution are well modeled by combined quantum chemistry and molecular dynamics simulations. The simulations connect the side-chain-induced disorder, which determines the favorable chain packing configurations within the aggregates, with their measured electronic spectra.« less

Dynamical phase separation using a microfluidic device: experiments and modeling

NASA Astrophysics Data System (ADS)

Aymard, Benjamin; Vaes, Urbain; Radhakrishnan, Anand; Pradas, Marc; Gavriilidis, Asterios; Kalliadasis, Serafim; Complex Multiscale Systems Team

2017-11-01

We study the dynamical phase separation of a binary fluid by a microfluidic device both from the experimental and from the modeling points of view. The experimental device consists of a main channel (600 μm wide) leading into an array of 276 trapezoidal capillaries of 5 μm width arranged on both sides and separating the lateral channels from the main channel. Due to geometrical effects as well as wetting properties of the substrate, and under well chosen pressure boundary conditions, a multiphase flow introduced into the main channel gets separated at the capillaries. Understanding this dynamics via modeling and numerical simulation is a crucial step in designing future efficient micro-separators. We propose a diffuse-interface model, based on the classical Cahn-Hilliard-Navier-Stokes system, with a new nonlinear mobility and new wetting boundary conditions. We also propose a novel numerical method using a finite-element approach, together with an adaptive mesh refinement strategy. The complex geometry is captured using the same computer-aided design files as the ones adopted in the fabrication of the actual device. Numerical simulations reveal a very good qualitative agreement between model and experiments, demonstrating also a clear separation of phases.

Numerical investigation and Uncertainty Quantification of the Impact of the geological and geomechanical properties on the seismo-acoustic responses of underground chemical explosions

NASA Astrophysics Data System (ADS)

Ezzedine, S. M.; Pitarka, A.; Vorobiev, O.; Glenn, L.; Antoun, T.

2017-12-01

We have performed three-dimensional high resolution simulations of underground chemical explosions conducted recently in jointed rock outcrop as part of the Source Physics Experiments (SPE) being conducted at the Nevada National Security Site (NNSS). The main goal of the current study is to investigate the effects of the structural and geomechanical properties on the spall phenomena due to underground chemical explosions and its subsequent effect on the seismo-acoustic signature at far distances. Two parametric studies have been undertaken to assess the impact of different 1) conceptual geological models including a single layer and two layers model, with and without joints and with and without varying geomechanical properties, and 2) depth of bursts of the chemical explosions and explosion yields. Through these investigations we have explored not only the near-field response of the chemical explosions but also the far-field responses of the seismic and the acoustic signatures. The near-field simulations were conducted using the Eulerian and Lagrangian codes, GEODYN and GEODYN -L, respectively, while the far-field seismic simulations were conducted using the elastic wave propagation code, WPP, and the acoustic response using the Kirchhoff-Helmholtz-Rayleigh time-dependent approximation code, KHR. Though a series of simulations we have recorded the velocity field histories a) at the ground surface on an acoustic-source-patch for the acoustic simulations, and 2) on a seismic-source-box for the seismic simulations. We first analyzed the SPE3 experimental data and simulated results, then simulated SPE4-prime, SPE5, and SPE6 to anticipate their seismo-acoustic responses given conditions of uncertainties. SPE experiments were conducted in a granitic formation; we have extended the parametric study to include other geological settings such dolomite and alluvial formations. These parametric studies enabled us 1) investigating the geotechnical and geophysical key parameters that impact the seismo-acoustic responses of underground chemical explosions and 2) deciphering and ranking through a global sensitivity analysis the most important key parameters to be characterized on site to minimize uncertainties in prediction and discrimination.

Numerical Study of the Features of Ti-Nb Alloy Crystallization during Selective Laser Sintering

NASA Astrophysics Data System (ADS)

Dmitriev, A. I.; Nikonov, A. Y.

2016-07-01

The demand for implants with individual shape requires the development of new methods and approaches to their production. The obvious advantages of additive technologies and selective laser sintering are the capabilities to form both the external shape of the product and its internal structure. Recently appeared and attractive from the perspective of biomechanical compatibility are beta alloys of titanium-niobium that have similar mechanical properties to those of cortical bone. This paper studies the processes occurring at different stages of laser sintering using computer simulation on atomic scale. The effect of cooling rate on the resulting crystal structure of Ti-Nb alloy was analysed. Also, the dependence of tensile strength of sintered particles on heating time and cooling rate was studied. It was shown that the main parameter, which determines the adhesive properties of sintered particles, is the contact area obtained during sintering process. The simulation results can both help defining the technological parameters of the process to provide the desired mechanical properties of the resulting products and serve as a necessary basis for calculations on large scale levels in order to study the behaviour of actually used implants.

Molecular Origin of Strength and Stiffness in Bamboo Fibrils.

PubMed

Youssefian, Sina; Rahbar, Nima

2015-06-08

Bamboo, a fast-growing grass, has a higher strength-to-weight ratio than steel and concrete. The unique properties of bamboo come from the natural composite structure of fibers that consists mainly of cellulose microfibrils in a matrix of intertwined hemicellulose and lignin called lignin-carbohydrate complex (LCC). Here, we have used atomistic simulations to study the mechanical properties of and adhesive interactions between the materials in bamboo fibers. With this aim, we have developed molecular models of lignin, hemicellulose and LCC structures to study the elastic moduli and the adhesion energies between these materials and cellulose microfibril faces. Good agreement was observed between the simulation results and experimental data. It was also shown that the hemicellulose model has stronger mechanical properties than lignin while lignin exhibits greater tendency to adhere to cellulose microfibrils. The study suggests that the abundance of hydrogen bonds in hemicellulose chains is responsible for improving the mechanical behavior of LCC. The strong van der Waals forces between lignin molecules and cellulose microfibril is responsible for higher adhesion energy between LCC and cellulose microfibrils. We also found out that the amorphous regions of cellulose microfibrils are the weakest interfaces in bamboo fibrils. Hence, they determine the fibril strength.

Molecular Origin of Strength and Stiffness in Bamboo Fibrils

PubMed Central

Youssefian, Sina; Rahbar, Nima

2015-01-01

Bamboo, a fast-growing grass, has a higher strength-to-weight ratio than steel and concrete. The unique properties of bamboo come from the natural composite structure of fibers that consists mainly of cellulose microfibrils in a matrix of intertwined hemicellulose and lignin called lignin-carbohydrate complex (LCC). Here, we have used atomistic simulations to study the mechanical properties of and adhesive interactions between the materials in bamboo fibers. With this aim, we have developed molecular models of lignin, hemicellulose and LCC structures to study the elastic moduli and the adhesion energies between these materials and cellulose microfibril faces. Good agreement was observed between the simulation results and experimental data. It was also shown that the hemicellulose model has stronger mechanical properties than lignin while lignin exhibits greater tendency to adhere to cellulose microfibrils. The study suggests that the abundance of hydrogen bonds in hemicellulose chains is responsible for improving the mechanical behavior of LCC. The strong van der Waals forces between lignin molecules and cellulose microfibril is responsible for higher adhesion energy between LCC and cellulose microfibrils. We also found out that the amorphous regions of cellulose microfibrils are the weakest interfaces in bamboo fibrils. Hence, they determine the fibril strength. PMID:26054045

Molecular Origin of Strength and Stiffness in Bamboo Fibrils

NASA Astrophysics Data System (ADS)

Youssefian, Sina; Rahbar, Nima

2015-06-01

Bamboo, a fast-growing grass, has a higher strength-to-weight ratio than steel and concrete. The unique properties of bamboo come from the natural composite structure of fibers that consists mainly of cellulose microfibrils in a matrix of intertwined hemicellulose and lignin called lignin-carbohydrate complex (LCC). Here, we have used atomistic simulations to study the mechanical properties of and adhesive interactions between the materials in bamboo fibers. With this aim, we have developed molecular models of lignin, hemicellulose and LCC structures to study the elastic moduli and the adhesion energies between these materials and cellulose microfibril faces. Good agreement was observed between the simulation results and experimental data. It was also shown that the hemicellulose model has stronger mechanical properties than lignin while lignin exhibits greater tendency to adhere to cellulose microfibrils. The study suggests that the abundance of hydrogen bonds in hemicellulose chains is responsible for improving the mechanical behavior of LCC. The strong van der Waals forces between lignin molecules and cellulose microfibril is responsible for higher adhesion energy between LCC and cellulose microfibrils. We also found out that the amorphous regions of cellulose microfibrils are the weakest interfaces in bamboo fibrils. Hence, they determine the fibril strength.

Binding of anti-apoptotic Bcl-2 with different BH3 peptides: A molecular dynamics study

NASA Astrophysics Data System (ADS)

Zhang, Dawei; Liu, Huihui; Cui, Jinglan

2018-01-01

In this work, molecular dynamics simulation and free energy calculations are utilized to study how different BH3 peptides originating from Bax, Bim, Bik and Noxa interact with Bcl-2, one of the main members of anti-apoptotic proteins. The effects of peptide length, sequence and helical content on the binding affinity are discussed, on which a novel BH3-like peptide is designed in silico with an improved binding property.

Simulation of Martian surface-atmosphere interaction in a space-simulator: Technical considerations and feasibility

NASA Technical Reports Server (NTRS)

Moehlmann, D.; Kochan, H.

1992-01-01

The Space Simulator of the German Aerospace Research Establishment at Cologne, formerly used for testing satellites, is now, since 1987, the central unit within the research sub-program 'Comet-Simulation' (KOSI). The KOSI team has investigated physical processes relevant to comets and their surfaces. As a byproduct we gained experience in sample-handling under simulated space conditions. In broadening the scope of the research activities of the DLR Institute of Space Simulation an extension to 'Laboratory-Planetology' is planned. Following the KOSI-experiments a Mars Surface-Simulation with realistic minerals and surface soil in a suited environment (temperature, pressure, and CO2-atmosphere) is foreseen as the next step. Here, our main interest is centered on thermophysical properties of the Martian surface and energy transport (and related gas transport) through the surface. These laboratory simulation activities can be related to space missions as typical pre-mission and during-the-mission support of the experiments design and operations (simulation in parallel). Post mission experiments for confirmation and interpretation of results are of great value. The physical dimensions of the Space Simulator (cylinder of about 2.5 m diameter and 5 m length) allows for testing and qualification of experimental hardware under realistic Martian conditions.

Simulation of minimally invasive vascular interventions for training purposes.

PubMed

Alderliesten, Tanja; Konings, Maurits K; Niessen, Wiro J

2004-01-01

To master the skills required to perform minimally invasive vascular interventions, proper training is essential. A computer simulation environment has been developed to provide such training. The simulation is based on an algorithm specifically developed to simulate the motion of a guide wire--the main instrument used during these interventions--in the human vasculature. In this paper, the design and model of the computer simulation environment is described and first results obtained with phantom and patient data are presented. To simulate minimally invasive vascular interventions, a discrete representation of a guide wire is used which allows modeling of guide wires with different physical properties. An algorithm for simulating the propagation of a guide wire within a vascular system, on the basis of the principle of minimization of energy, has been developed. Both longitudinal translation and rotation are incorporated as possibilities for manipulating the guide wire. The simulation is based on quasi-static mechanics. Two types of energy are introduced: internal energy related to the bending of the guide wire, and external energy resulting from the elastic deformation of the vessel wall. A series of experiments were performed on phantom and patient data. Simulation results are qualitatively compared with 3D rotational angiography data. The results indicate plausible behavior of the simulation.

A novel representation of chalk hydrology in a land surface model

NASA Astrophysics Data System (ADS)

Rahman, Mostaquimur; Rosolem, Rafael

2016-04-01

Unconfined chalk aquifers contain a significant portion of water in the United Kingdom. In order to optimize the assessment and management practices of water resources in the region, modelling and monitoring of soil moisture in the unsaturated zone of the chalk aquifers are of utmost importance. However, efficient simulation of soil moisture in such aquifers is difficult mainly due to the fractured nature of chalk, which creates high-velocity preferential flow paths in the unsaturated zone. In this study, the Joint UK Land Environment Simulator (JULES) is applied on a study area encompassing the Kennet catchment in Southern England. The fluxes and states of the coupled water and energy cycles are simulated for 10 consecutive years (2001-2010). We hypothesize that explicit representation for the soil-chalk layers and the inclusion of preferential flow in the fractured chalk aquifers improves the reproduction of the hydrological processes in JULES. In order to test this hypothesis, we propose a new parametrization for preferential flow in JULES. This parametrization explicitly describes the flow of water in soil matrices and preferential flow paths using a simplified approach which can be beneficial for large-scale hydrometeorological applications. We also define the overlaying soil properties obtained from the Harmonized World Soil Database (HWSD) in the model. Our simulation results are compared across spatial scales with measured soil moisture and river discharge, indicating the importance of accounting for the physical properties of the medium while simulating hydrological processes in the chalk aquifers.

A structural model of the VEGF signalling pathway: emergence of robustness and redundancy properties.

PubMed

Lignet, Floriane; Calvez, Vincent; Grenier, Emmanuel; Ribba, Benjamin

2013-02-01

The vascular endothelial growth factor (VEGF) is known as one of the main promoter of angiogenesis - the process of blood vessel formation. Angiogenesis has been recognized as a key stage for cancer development and metastasis. In this paper, we propose a structural model of the main molecular pathways involved in the endothelial cells response to VEGF stimuli. The model, built on qualitative information from knowledge databases, is composed of 38 ordinary differential equations with 78 parameters and focuses on the signalling driving endothelial cell proliferation, migration and resistance to apoptosis. Following a VEGF stimulus, the model predicts an increase of proliferation and migration capability, and a decrease in the apoptosis activity. Model simulations and sensitivity analysis highlight the emergence of robustness and redundancy properties of the pathway. If further calibrated and validated, this model could serve as tool to analyse and formulate new hypothesis on th e VEGF signalling cascade and its role in cancer development and treatment.

Three-dimensional turbulent near-wall flows in streamwise corners: Current state and questions

NASA Astrophysics Data System (ADS)

Kornilov, V. I.

2017-10-01

Current advances in experimental and computational studies of three-dimensional (3-D) near-wall turbulent flows in streamwise corners (SC) including the boundary-layer transition are reviewed. The focus is the structure, properties and main regularities of such flows in a wide range of variable conditions and basic parameters. A variety of different kinds of near-wall streamwise corner flows is displayed. Analysis of approaches for modeling of the near-wall corner flow in laboratory experiment is given. The problem of simulation of such flows where some ambiguities remain is discussed. The main factors on the structure of the flow in streamwise corners are analyzed. Also, the effectiveness of flow control by streamwise vortices in the junction regions of aerodynamic surfaces is shown. Finally, some important properties of the modified near-wall turbulent corner flows which have been revealed experimentally, in particular, for the flow near the wing/body junction (WBJ), can be used as an attractive alternative for real applications.

ms2: A molecular simulation tool for thermodynamic properties

NASA Astrophysics Data System (ADS)

Deublein, Stephan; Eckl, Bernhard; Stoll, Jürgen; Lishchuk, Sergey V.; Guevara-Carrion, Gabriela; Glass, Colin W.; Merker, Thorsten; Bernreuther, Martin; Hasse, Hans; Vrabec, Jadran

2011-11-01

This work presents the molecular simulation program ms2 that is designed for the calculation of thermodynamic properties of bulk fluids in equilibrium consisting of small electro-neutral molecules. ms2 features the two main molecular simulation techniques, molecular dynamics (MD) and Monte-Carlo. It supports the calculation of vapor-liquid equilibria of pure fluids and multi-component mixtures described by rigid molecular models on the basis of the grand equilibrium method. Furthermore, it is capable of sampling various classical ensembles and yields numerous thermodynamic properties. To evaluate the chemical potential, Widom's test molecule method and gradual insertion are implemented. Transport properties are determined by equilibrium MD simulations following the Green-Kubo formalism. ms2 is designed to meet the requirements of academia and industry, particularly achieving short response times and straightforward handling. It is written in Fortran90 and optimized for a fast execution on a broad range of computer architectures, spanning from single processor PCs over PC-clusters and vector computers to high-end parallel machines. The standard Message Passing Interface (MPI) is used for parallelization and ms2 is therefore easily portable to different computing platforms. Feature tools facilitate the interaction with the code and the interpretation of input and output files. The accuracy and reliability of ms2 has been shown for a large variety of fluids in preceding work. Program summaryProgram title:ms2 Catalogue identifier: AEJF_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEJF_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Special Licence supplied by the authors No. of lines in distributed program, including test data, etc.: 82 794 No. of bytes in distributed program, including test data, etc.: 793 705 Distribution format: tar.gz Programming language: Fortran90 Computer: The simulation tool ms2 is usable on a wide variety of platforms, from single processor machines over PC-clusters and vector computers to vector-parallel architectures. (Tested with Fortran compilers: gfortran, Intel, PathScale, Portland Group and Sun Studio.) Operating system: Unix/Linux, Windows Has the code been vectorized or parallelized?: Yes. Message Passing Interface (MPI) protocol Scalability. Excellent scalability up to 16 processors for molecular dynamics and >512 processors for Monte-Carlo simulations. RAM:ms2 runs on single processors with 512 MB RAM. The memory demand rises with increasing number of processors used per node and increasing number of molecules. Classification: 7.7, 7.9, 12 External routines: Message Passing Interface (MPI) Nature of problem: Calculation of application oriented thermodynamic properties for rigid electro-neutral molecules: vapor-liquid equilibria, thermal and caloric data as well as transport properties of pure fluids and multi-component mixtures. Solution method: Molecular dynamics, Monte-Carlo, various classical ensembles, grand equilibrium method, Green-Kubo formalism. Restrictions: No. The system size is user-defined. Typical problems addressed by ms2 can be solved by simulating systems containing typically 2000 molecules or less. Unusual features: Feature tools are available for creating input files, analyzing simulation results and visualizing molecular trajectories. Additional comments: Sample makefiles for multiple operation platforms are provided. Documentation is provided with the installation package and is available at http://www.ms-2.de. Running time: The running time of ms2 depends on the problem set, the system size and the number of processes used in the simulation. Running four processes on a "Nehalem" processor, simulations calculating VLE data take between two and twelve hours, calculating transport properties between six and 24 hours.

Fast calculation of tissue optical properties using MC and the experimental evaluation for diagnosis of cervical cancer

NASA Astrophysics Data System (ADS)

Zhang, Shuying; Zhou, Xiaoqing; Qin, Zhuanping; Zhao, Huijuan

2011-02-01

This article aims at the development of the fast inverse Monte Carlo (MC) simulation for the reconstruction of optical properties (absorption coefficient μs and scattering coefficient μs) of cylindrical tissue, such as a cervix, from the measurement of near infrared diffuse light on frequency domain. Frequency domain information (amplitude and phase) is extracted from the time domain MC with a modified method. To shorten the computation time in reconstruction of optical properties, efficient and fast forward MC has to be achieved. To do this, firstly, databases of the frequency-domain information under a range of μa and μs were pre-built by combining MC simulation with Lambert-Beer's law. Then, a double polynomial model was adopted to quickly obtain the frequency-domain information in any optical properties. Based on the fast forward MC, the optical properties can be quickly obtained in a nonlinear optimization scheme. Reconstruction resulting from simulated data showed that the developed inverse MC method has the advantages in both the reconstruction accuracy and computation time. The relative errors in reconstruction of the μs and μs are less than +/-6% and +/-12% respectively, while another coefficient (μs or μs) is in a fixed value. When both μs and μs are unknown, the relative errors in reconstruction of the reduced scattering coefficient and absorption coefficient are mainly less than +/-10% in range of 45< μs <80 cm-1 and 0.25< a μ <0.55 cm-1. With the rapid reconstruction strategy developed in this article the computation time for reconstructing one set of the optical properties is less than 0.5 second. Endoscopic measurement on two tubular solid phantoms were also carried out to evaluate the system and the inversion scheme. The results demonstrated that less than 20% relative error can be achieved.

Neutronic calculation of fast reactors by the EUCLID/V1 integrated code

NASA Astrophysics Data System (ADS)

Koltashev, D. A.; Stakhanova, A. A.

2017-01-01

This article considers neutronic calculation of a fast-neutron lead-cooled reactor BREST-OD-300 by the EUCLID/V1 integrated code. The main goal of development and application of integrated codes is a nuclear power plant safety justification. EUCLID/V1 is integrated code designed for coupled neutronics, thermomechanical and thermohydraulic fast reactor calculations under normal and abnormal operating conditions. EUCLID/V1 code is being developed in the Nuclear Safety Institute of the Russian Academy of Sciences. The integrated code has a modular structure and consists of three main modules: thermohydraulic module HYDRA-IBRAE/LM/V1, thermomechanical module BERKUT and neutronic module DN3D. In addition, the integrated code includes databases with fuel, coolant and structural materials properties. Neutronic module DN3D provides full-scale simulation of neutronic processes in fast reactors. Heat sources distribution, control rods movement, reactivity level changes and other processes can be simulated. Neutron transport equation in multigroup diffusion approximation is solved. This paper contains some calculations implemented as a part of EUCLID/V1 code validation. A fast-neutron lead-cooled reactor BREST-OD-300 transient simulation (fuel assembly floating, decompression of passive feedback system channel) and cross-validation with MCU-FR code results are presented in this paper. The calculations demonstrate EUCLID/V1 code application for BREST-OD-300 simulating and safety justification.

Modeling and dynamic properties of dual-chamber solid and liquid mixture vibration isolator

NASA Astrophysics Data System (ADS)

Li, F. S.; Chen, Q.; Zhou, J. H.

2016-07-01

The dual-chamber solid and liquid mixture (SALiM) vibration isolator, mainly proposed for vibration isolation of heavy machines with low frequency, consists of four principle parts: SALiM working media including elastic elements and incompressible oil, multi-layers bellows container, rigid reservoir and the oil tube connecting the two vessels. The isolation system under study is governed by a two-degrees-of-freedom (2-DOF) nonlinear equation including quadratic damping. Simplifying the nonlinear damping into viscous damping, the equivalent stiffness and damping model is derived from the equation for the response amplitude. Theoretical analysis and numerical simulation reveal that the isolator's stiffness and damping have multiple properties with different parameters, among which the effects of exciting frequency, vibrating amplitude, quadratic damping coefficient and equivalent stiffness of the two chambers on the isolator's dynamics are discussed in depth. Based on the boundary characteristics of stiffness and damping and the main causes for stiffness hardening effect, improvement strategies are proposed to obtain better dynamic properties. At last, experiments were implemented and the test results were generally consistent with the theoretical ones, which verified the reliability of the nonlinear dynamic model.

Dynamic simulation of stent deployment - effects of design, material and coating

NASA Astrophysics Data System (ADS)

Schiavone, A.; Zhao, L. G.; Abdel-Wahab, A. A.

2013-07-01

Dynamic finite-element simulations have been carried out to study the effects of cell design, material choice and drug eluting coating on the mechanical behaviour of stents during deployment. Four representative stent designs have been considered, i.e., Palmaz-Schatz, Cypher, Xience and Endeavor. The former two are made of stainless steel while the latter two made of Co-Cr alloy. Geometric model for each design was created using ProEngineer software, and then imported into Abaqus for simulation of the full process of stent deployment within a diseased artery. In all cases, the delivery system was based on the dynamic expansion of a polyurethane balloon under applied internal pressure. Results showed that the expansion is mainly governed by the design, in particular open-cell design (e.g. Endeavor) tends to have greater expansion than closed-cell design (e.g. Cypher). Dogboning effect was strong for slotted tube design (e.g. Palmaz-Schatz) but reduced significantly for sinusoidal design (e.g. Cypher). Under the same pressure, the maximum von Mises stress in the stent was higher for the open-cell designs and located mostly at the inner corners of each cell. For given deformation, stents made of Co-Cr alloys tend to experience higher stress level than those made of stainless steels, mainly due to the difference in material properties. For artery-plaque system, the maximum stress occurred on the stenosis and dogboning led to stress concentration at the ends of the plaque. The drug eluting coating affected the stent expansion by reducing the recoiling phenomenon considerably, but also raised the stress level on the stent due to property mismatch.

A simulation model for methane emissions from landfills with interaction of vegetation and cover soil.

PubMed

Bian, Rongxing; Xin, Danhui; Chai, Xiaoli

2018-01-01

Global climate change and ecological problems brought about by greenhouse gas effect have become a severe threat to humanity in the 21st century. Vegetation plays an important role in methane (CH 4 ) transport, oxidation and emissions from municipal solid waste (MSW) landfills as it modifies the physical and chemical properties of the cover soil, and transports CH 4 to the atmosphere directly via their conduits, which are mainly aerenchymatous structures. In this study, a novel 2-D simulation CH 4 emission model was established, based on an interactive mechanism of cover soil and vegetation, to model CH 4 transport, oxidation and emissions in landfill cover soil. Results of the simulation model showed that the distribution of CH 4 concentration and emission fluxes displayed a significant difference between vegetated and non-vegetated areas. CH 4 emission flux was 1-2 orders of magnitude higher than bare areas in simulation conditions. Vegetation play a negative role in CH 4 emissions from landfill cover soil due to the strong CH 4 transport capacity even though vegetation also promotes CH 4 oxidation via changing properties of cover soil and emitting O 2 via root system. The model will be proposed to allow decision makers to reconsider the actual CH 4 emission from vegetated and non-vegetated covered landfills. Copyright © 2017 Elsevier Ltd. All rights reserved.

Energetic Electrons in Dipolarization Events: Spatial Properties and Anisotropy

NASA Technical Reports Server (NTRS)

Birn, J.; Runov, A.; Hesse, M.

2014-01-01

Using the electromagnetic fields of an MHD simulation of magnetotail reconnection, flow bursts, and dipolarization, we further investigate the acceleration of electrons to suprathermal energies. Particular emphasis is on spatial properties and anisotropies as functions of energy and time. The simulation results are compared with Time History of Events and Macroscale Interactions during Substorms observations. The test particle approach successfully reproduces several observed injection features and puts them into a context of spatial maps of the injection region(s): a dominance of perpendicular anisotropies farther down the tail and closer to the equatorial plane, an increasing importance of parallel anisotropy closer to Earth and at higher latitudes, a drop in energy fluxes at energies below approximately 10 keV, coinciding with the plasma density drop, together with increases at higher energy, a triple peak structure of flux increases near 0 deg, 90 deg, and 180 deg, and a tendency of flux increases to extend to higher energy closer to Earth and at lower latitudes. We identified the plasma sheet boundary layers and adjacent lobes as a main source region for both increased and decreased energetic electron fluxes, related to the different effects of adiabatic acceleration at high and low energies. The simulated anisotropies tend to exceed the observed ones, particularly for perpendicular fluxes at high energies. The most plausible reason is that the MHD simulation lacks the effects of anisotropy-driven microinstabilities and waves, which would reduce anisotropies.

Structural Design and Physicochemical Foundations of Hydrogels for Biomedical Applications.

PubMed

Li, Qingyong; Ning, Zhengxiang; Ren, Jiaoyan; Liao, Wenzhen

2018-01-01

Biomedical research, known as medical research, is conducive to support and promote the development of knowledge in the field of medicine. Hydrogels have been extensively used in many biomedical fields due to their highly absorbent and flexible properties. The smart hydrogels, especially, can respond to a broad range of external stimuli such as temperature, pH value, light, electric and magnetic fields. With excellent biocompatibility, tunable rheology, mechanical properties, porosity, and hydrated molecular structure, hydrogels are considered as promising candidate for simulating local tissue microenvironment. In this review article, we mainly focused on the most recent development of engineering synthetic hydrogels; moreover, the classification, properties, especially the biomedical applications including tissue engineering and cell scaffolding, drug and gene delivery, immunotherapies and vaccines, are summarized and discussed. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

Simulating the Evolving Behavior of Secondary Slow Slip Fronts

NASA Astrophysics Data System (ADS)

Peng, Y.; Rubin, A. M.

2017-12-01

High-resolution tremor catalogs of slow slip events reveal secondary slow slip fronts behind the main front that repetitively occupy the same source area during a single episode. These repetitive fronts are most often observed in regions with high tremor density. Their recurrence intervals gradually increase from being too short to be tidally modulated (tens of minutes) to being close to tidal periods (about 12 or 24 hours). This could be explained by a decreasing loading rate from creep in the surrounding regions (with few or no observable tremor events) as the main front passes by. As the recurrence intervals of the fronts increase, eventually they lock in on the tidal periods. We attempt to simulate this numerically using a rate-and-state friction law that transitions from velocity-weakening at low slip speeds to velocity strengthening at high slip speeds. Many small circular patches with a cutoff velocity an order of magnitude higher than that of the background are randomly placed on the fault, in order to simulate the average properties of the high-density tremor zone. Preliminary results show that given reasonable parameters, this model produces similar propagation speeds of the forward-migrating main front inside and outside the high-density tremor zone, consistent with observations. We will explore the behavior of the secondary fronts that arise in this model, in relation to the local density of the small tremor-analog patches, the overall geometry of the tremor zone and the tides.

Statistical palaeomagnetic field modelling and dynamo numerical simulation

NASA Astrophysics Data System (ADS)

Bouligand, C.; Hulot, G.; Khokhlov, A.; Glatzmaier, G. A.

2005-06-01

By relying on two numerical dynamo simulations for which such investigations are possible, we test the validity and sensitivity of a statistical palaeomagnetic field modelling approach known as the giant gaussian process (GGP) modelling approach. This approach is currently used to analyse palaeomagnetic data at times of stable polarity and infer some information about the way the main magnetic field (MF) of the Earth has been behaving in the past and has possibly been influenced by core-mantle boundary (CMB) conditions. One simulation has been run with homogeneous CMB conditions, the other with more realistic non-homogeneous symmetry breaking CMB conditions. In both simulations, it is found that, as required by the GGP approach, the field behaves as a short-term memory process. Some severe non-stationarity is however found in the non-homogeneous case, leading to very significant departures of the Gauss coefficients from a Gaussian distribution, in contradiction with the assumptions underlying the GGP approach. A similar but less severe non-stationarity is found in the case of the homogeneous simulation, which happens to display a more Earth-like temporal behaviour than the non-homogeneous case. This suggests that a GGP modelling approach could nevertheless be applied to try and estimate the mean μ and covariance matrix γ(τ) (first- and second-order statistical moments) of the field produced by the geodynamo. A detailed study of both simulations is carried out to assess the possibility of detecting statistical symmetry breaking properties of the underlying dynamo process by inspection of estimates of μ and γ(τ). As expected (because of the role of the rotation of the Earth in the dynamo process), those estimates reveal spherical symmetry breaking properties. Equatorial symmetry breaking properties are also detected in both simulations, showing that such symmetry breaking properties can occur spontaneously under homogeneous CMB conditions. By contrast axial symmetry breaking is detected only in the non-homogenous simulation, testifying for the constraints imposed by the CMB conditions. The signature of this axial symmetry breaking is however found to be much weaker than the signature of equatorial symmetry breaking. We note that this could be the reason why only equatorial symmetry breaking properties (in the form of the well-known axial quadrupole term in the time-averaged field) have unambiguously been found so far by analysing the real data. However, this could also be because those analyses have all assumed to simple a form for γ(τ) when attempting to estimate μ. Suggestions are provided to make sure future attempts of GGP modelling with real data are being carried out in a more consistent and perhaps more efficient way.

Direct calculation of liquid-vapor phase equilibria from transition matrix Monte Carlo simulation

NASA Astrophysics Data System (ADS)

Errington, Jeffrey R.

2003-06-01

An approach for directly determining the liquid-vapor phase equilibrium of a model system at any temperature along the coexistence line is described. The method relies on transition matrix Monte Carlo ideas developed by Fitzgerald, Picard, and Silver [Europhys. Lett. 46, 282 (1999)]. During a Monte Carlo simulation attempted transitions between states along the Markov chain are monitored as opposed to tracking the number of times the chain visits a given state as is done in conventional simulations. Data collection is highly efficient and very precise results are obtained. The method is implemented in both the grand canonical and isothermal-isobaric ensemble. The main result from a simulation conducted at a given temperature is a density probability distribution for a range of densities that includes both liquid and vapor states. Vapor pressures and coexisting densities are calculated in a straightforward manner from the probability distribution. The approach is demonstrated with the Lennard-Jones fluid. Coexistence properties are directly calculated at temperatures spanning from the triple point to the critical point.

Controls on atrazine leaching through a soil-unsaturated fractured limestone sequence at Brévilles, France.

PubMed

Roulier, Stéphanie; Baran, Nicole; Mouvet, Christophe; Stenemo, Fredrik; Morvan, Xavier; Albrechtsen, Hans-Jørgen; Clausen, Liselotte; Jarvis, Nicholas

2006-03-01

The objective of this study was to identify the main controls on atrazine leaching through luvisols and calcisols overlying fissured limestone using the dual-permeability model MACRO. The model parameterisation was based on a combination of direct measurements (e.g. hydraulic properties, adsorption and degradation), literature data and calibration against bromide leaching experiments in field plots. A Monte Carlo sensitivity analysis was carried out for a typical application pattern, considering two different depths of unsaturated limestone (15 and 30 m). MACRO calibrations to the field experiments demonstrated the occurrence of strong macropore flow in the luvisol, while transport in the calcisol could be described by the advection-dispersion equation. MACRO simulations of tritium and atrazine leaching qualitatively matched tritium concentration profiles measured in the limestone and atrazine concentrations measured in piezometers and in aquifer discharge via a spring. The sensitivity analysis suggested that the thickness of the limestone, as well as the transport properties and processes occurring in the unsaturated rock (e.g. matrix vs. fissure flow) will have little significant long-term effect on atrazine leaching, mainly because degradation is very slow in the limestone. No mineralization of atrazine was detected in one-year incubations and a mean half-life of 10 years was assumed in the simulations. Instead, processes occurring in the soil exerted the main control on predicted atrazine leaching, especially variations in the degradation rate and the strength of sorption and macropore flow. However, fissure flow in unsaturated rock is expected to exert a much more significant control on groundwater contamination for compounds that degrade more readily in the deep vadose zone.

Thermal Analysis of Nanofluids Using Modeling and Molecular Dynamics Simulation

NASA Astrophysics Data System (ADS)

Namboori, P. K. Krishnan; Vasavi, C. S.; Gopal, K. Varun; Gopakumar, Deepa; Ramachandran, K. I.; Narayanan, B. Sabarish

2010-10-01

Nanofluids are nanotechnology-based heat transfer fluids obtained by suspending nanometer-sized particles in conventional heat transfer fluids in a stable manner. In many of the physical phenomena such as boiling and properties such as latent heat, thermal conductivity and heat transfer coefficient, there is significant change on addition of nanoparticles. These exceptional qualities of Nanofluids mainly depend on the atomic level mechanisms, which in turn govern all mechanical properties like strength, Young's modulus, Poisson's ratio, compressibility etc. Control over the fundamental thermo physical properties of the working medium will help to understand these unique phenomena of nanofluids to a great extent. Macroscopic modeling approaches, which are based on conventional relations of thermodynamics, have been proved to be incompetent to explain this difference. Atomistic `modeling and simulation' has been emerged out as an efficient alternative for this. The enhancement of thermal conductivity of water by suspending nanoparticle inclusions has been experimented and proved to be an effective method of enhancing convective heat dissipation. This work mainly deals with characterization of the thermal conductivity of nanofluids. Nano particle sized aluminium oxide; copper oxide and titanium dioxide have been taken in this work for the analysis of thermal conductivity. The effect of thermal conductivity on parameters like volume concentration of the fluid, nature of particle material and size of the particle has been computationally formulated. It has been found that there is an increase in effective thermal conductivity of the fluid by the addition of nanomaterials ascertaining an improvement in the heat transfer behavior of nanofluids. This facilitates the reduction in size of such heat transfer systems (radiators) and lead to increased energy and fuel efficiency, lower pollution and improved reliability.

Property-process relations in simulated clinical abrasive adjusting of dental ceramics.

PubMed

Yin, Ling

2012-12-01

This paper reports on property-process correlations in simulated clinical abrasive adjusting of a wide range of dental restorative ceramics using a dental handpiece and diamond burs. The seven materials studied included four mica-containing glass ceramics, a feldspathic porcelain, a glass-infiltrated alumina, and a yttria-stabilized tetragonal zirconia. The abrasive adjusting process was conducted under simulated clinical conditions using diamond burs and a clinical dental handpiece. An attempt was made to establish correlations between process characteristics in terms of removal rate, chipping damage, and surface finish and material mechanical properties of hardness, fracture toughness and Young's modulus. The results show that the removal rate is mainly a function of hardness, which decreases nonlinearly with hardness. No correlations were noted between the removal rates and the complex relations of hardness, Young's modulus and fracture toughness. Surface roughness was primarily a linear function of diamond grit size and was relatively independent of materials. Chipping damage in terms of the average chipping width decreased with fracture toughness except for glass-infiltrated alumina. It also had higher linear correlations with critical strain energy release rates (R²=0.66) and brittleness (R²=0.62) and a lower linear correlation with indices of brittleness (R²=0.32). Implications of these results can provide guidance for the microstructural design of dental ceramics, optimize performance, and guide the proper selection of technical parameters in clinical abrasive adjusting conducted by dental practitioners. Copyright © 2012 Elsevier Ltd. All rights reserved.

Lattice Boltzmann simulation of dissolution-induced changes in permeability and porosity in 3D CO2 reactive transport

NASA Astrophysics Data System (ADS)

Tian, Zhiwei; Wang, Junye

2018-02-01

Dissolution and precipitation of rock matrix are one of the most important processes of geological CO2 sequestration in reservoirs. They change connections of pore channels and properties of matrix, such as bulk density, microporosity and hydraulic conductivity. This study builds on a recently developed multi-layer model to account for dynamic changes of microporous matrix that can accurately predict variations in hydraulic properties and reaction rates due to dynamic changes in matrix porosity and pore connectivity. We apply the model to simulate the dissolution and precipitation processes of rock matrix in heterogeneous porous media to quantify (1) the effect of the reaction rate on dissolution and matrix porosity, (2) the effect of microporous matrix diffusion on the overall effective diffusion and (3) the effect of heterogeneity on hydraulic conductivity. The results show the CO2 storage influenced by factors including the matrix porosity change, reaction front movement, velocity and initial properties. We also simulated dissolution-induced permeability enhancement as well as effects of initial porosity heterogeneity. The matrix with very low permeability, which can be unresolved on X-ray CT, do contribute to flow patterns and dispersion. The concentration of reactant H+ increases along the main fracture paths where the flow velocity increases. The product Ca++ shows the inversed distribution pattern against the H+ concentration. This demonstrates the capability of this model to investigate the complex CO2 reactive transport in real 3D heterogeneous porous media.

Absorption systems at z ˜ 2 as a probe of the circum galactic medium: a probabilistic approach

NASA Astrophysics Data System (ADS)

Mongardi, C.; Viel, M.; D'Odorico, V.; Kim, T.-S.; Barai, P.; Murante, G.; Monaco, P.

2018-05-01

We characterize the properties of the intergalactic medium (IGM) around a sample of galaxies extracted from state-of-the-art hydrodynamical simulations of structure formation in a cosmological volume of 25 Mpc comoving at z ˜ 2. The simulations are based on two different sub-resolution schemes for star formation and supernova feedback: the MUlti-Phase Particle Integrator (MUPPI) scheme and the Effective Model. We develop a quantitative and probabilistic analysis based on the apparent optical depth method of the properties of the absorbers as a function of impact parameter from their nearby galaxies: in such a way we probe different environments from circumgalactic medium (CGM) to low density filaments. Absorbers' properties are then compared with a spectroscopic observational data set obtained from high resolution quasar spectra. Our main focus is on the NCIV - NHI relation around simulated galaxies: the results obtained with MUPPI and the Effective model are remarkably similar, with small differences only confined to regions at impact parameters b = [1 - 3] × rvir. Using {C IV} as a tracer of the metallicity, we obtain evidence that the observed metal absorption systems have the highest probability to be confined in a region of 150-400 kpc around galaxies. Near-filament environments have instead metallicities too low to be probed by present-day telescopes, but could be probed by future spectroscopical studies. Finally we compute {C IV} covering fractions which are in agreement with observational data.

[The development of a finger joint phantom for the optical simulation of early inflammatory rheumatic changes].

PubMed

Prapavat, V; Runge, W; Mans, J; Krause, A; Beuthan, J; Müller, G

1997-11-01

In the field of rheumatology, conventional diagnostic methods permit the detection only of advanced stages of the disease, which is at odds with the current clinical demand for the early diagnosis of inflammatory rheumatic diseases. Prompted by current needs, we developed a finger joint phantom that enables the optical and geometrical simulation of an early stage of rheumatoid arthritis (RA). The results presented here form the experimental basis for an evaluation of new RA diagnostic systems based on near infrared light. The early stage of RA is characterised mainly by a vigorous proliferation of the synovial membrane and clouding of the synovial fluid. Using a double-integrating-sphere technique, the absorption and scattering coefficients (mua, mus') are experimentally determined for healthy and pathologically altered synovial fluid and capsule tissue. Using a variable mixture of Intralipid Indian ink and water as a scattering/absorption medium, the optical properties of skin, synovial fluid or capsule can be selected individually. Since the optical and geometrical properties of bone tissue remain constant in early-stage RA, a solid material is used for its simulation. Using the finger joint phantom described herein, the optical properties of joint regions can be adjusted specifically, enabling an evaluation of their effects on an optical signal--for example, during fluorography--and the investigation of these effects for diagnostically useful information. The experimental foundation for the development of a new optical system for the early diagnosis of RA has now been laid.

Key fuel properties and engine performances of diesel-ethanol blends, using tetrahydrofuran as surfactant additive

NASA Astrophysics Data System (ADS)

Molea, A.; Visuian, P.; Barabás, I.; Suciu, R. C.; Burnete, N. V.

2017-10-01

In this paper there were presented researches related to preparation and characterization of physicochemical properties of diesel-ethanol blends stabilized with tetrahydrofuran as surfactant, in order to be used as fuels in compression ignition engines. The main spray characteristics and engine performances of these blends were evaluated by using AVL Fire software. In the first stage of the studies, commercial diesel was mixed with ethanol, in different concentrations (between 2% and 15% v/v), followed by the addition of tetrahydrofuran (THF) until the blends were miscible, i.e. the blends were stabilized. The experiments were done at room temperature (22 °C). The obtained blends were characterized in order to determine the chemical composition and physicochemical properties, i.e. density, kinematic viscosity, surface tension. UV-Vis spectroscopy was utilized in order to determine a semi-quantitative evaluation regarding the chemical composition of the prepared blends and chemical interaction between diesel, ethanol and THF. Based on the determined properties, the fuel spray characteristics, engine performances and emission characteristics were evaluated by simulation using the AVL Fire software. The obtained results regarding physicochemical properties of blends were compared with diesel. Some improvements were observed when operating with the prepared blends compared to diesel with respect to engine performances and emission characteristics. Based on physicochemical evaluation and computer simulation, it was demonstrated that diesel-ethanol-tetrahydrofuran blends can be used as alternative fuel in compression ignition engines.

The contribution of comets in Near-Earth Object and Main Belt populations and the role of collisions in the physical properties of members of these populations.

NASA Astrophysics Data System (ADS)

Michel, P.

2008-09-01

The population of Near-Earth Objects (NEOs) is composed of small bodies of various origins. Groundbased observational programs have been developed to perform their inventory and to determine their physical properties. However, these observations contain many biases and the total population of NEOs with diameters down to a few hundreds of meters has not been identified yet. In recent years, the main sources of NEOs have been characterized [1]. Most of these bodies come from the asteroid main belt and the Jupiter-family comets and their source regions are linked to transport mechanisms (mean motion and secular resonances, slow diffusion mechanisms) to the NEO-space. It has then been possible to construct a complete model of the steady-state orbital, size and albedo distribution of NEOs and to determine the level of contribution of each of their sources, including the contribution of Jupiter-family comets. However, nothing is known regarding the contribution of longperiod comets. Physical observations have been conducted in order to identify potential dormant or extinct comets among small bodies in the NEO population and to determine the fraction of "comet candidates within the total NEO population. Combining the results of these observations with our model of NEO population to evaluate source region probabilities [1], it was found that 8 +/- 5% of the total asteroid-like NEO population may have originated as comets from the outer Solar System [2]. In the population of Main Belt (MB) asteroids, three members are known to display transient comet-like physical characteristics, including prolonged periods of dust emission leading to the formation of radiation pressure-swept tails [3]. These physical properties are most naturally explained as the result of sub-limation of near-surface ice from what are, dynamically, mainbelt asteroids (hence the name "main-belt comets" (MBCs) or, equivalently "icy asteroids"). No pausible dynamical path to the asteroid belt from the cometary reservoirs in the Oort cloud or Kuiper belt has been established. Thus, we may have an unsuspected icy region closer to the Sun than expected. However, it has also been suggested that numerous comets may have been captured during a violent period of planetary orbital evolution in the early stages of our Solar System [4]. Most of these bodies experience collisions during their lifetime, which can either disrupt them or modify their physical properties. In particular, collisions are suspected to be the triggering mechanism for the activation of MBCs. Thus the collisional process needs a good understanding in order to determine its contribution in the evolution of these small bodies, as a function of their physical properties. We have recently made a major improvement in the simulations of a small body disruption by introducing a model of fragmentation of porous material which will allows us to study the impact process on cometary bodies [5]. Moreover, for bodies dominated by gravity, our simulations includes the explicit computation of the formation of aggregates during the gravitational reaccumulation of small fragments, allowing us to obtain information on their spin, the number of boulders composing them or lying on their surface, and their shape. We will present the first and preliminary results of this process taking as examples some asteroid families that we reproduced successfully with our previous simulations [6], [7], [8], [9], [10], and their possible implications on the properties of small bodies generated by a disruption. Such information can for instance be compared with data provided by the Japanese space mission Hayabusa of the asteroid Itokawa, a body now understood to be a fragment of a larger parent body. For the population of comets, improving our understanding of their collisional response can then allow us to better characterize their collisional evolution, lifetime and other properties [11] which can have some implications on their contribution in "asteroidal" populations. It is also clear that future space missions to small bodies devoted to precise insitu analysis and sample return will allow us to improve our understanding on the physical properties of these objects, and to check whether our theoretical and numerical works are valid.

Long Dynamics Simulations of Proteins Using Atomistic Force Fields and a Continuum Representation of Solvent Effects: Calculation of Structural and Dynamic Properties

PubMed Central

Li, Xianfeng; Hassan, Sergio A.; Mehler, Ernest L.

2006-01-01

Long dynamics simulations were carried out on the B1 immunoglobulin-binding domain of streptococcal protein G (ProtG) and bovine pancreatic trypsin inhibitor (BPTI) using atomistic descriptions of the proteins and a continuum representation of solvent effects. To mimic frictional and random collision effects, Langevin dynamics (LD) were used. The main goal of the calculations was to explore the stability of tens-of-nanosecond trajectories as generated by this molecular mechanics approximation and to analyze in detail structural and dynamical properties. Conformational fluctuations, order parameters, cross correlation matrices, residue solvent accessibilities, pKa values of titratable groups, and hydrogen-bonding (HB) patterns were calculated from all of the trajectories and compared with available experimental data. The simulations comprised over 40 ns per trajectory for ProtG and over 30 ns per trajectory for BPTI. For comparison, explicit water molecular dynamics simulations (EW/MD) of 3 ns and 4 ns, respectively, were also carried out. Two continuum simulations were performed on each protein using the CHARMM program, one with the all-atom PAR22 representation of the protein force field (here referred to as PAR22/LD simulations) and the other with the modifications introduced by the recently developed CMAP potential (CMAP/LD simulations). The explicit solvent simulations were performed with PAR22 only. Solvent effects are described by a continuum model based on screened Coulomb potentials (SCP) reported earlier, i.e., the SCP-based implicit solvent model (SCP–ISM). For ProtG, both the PAR22/LD and the CMAP/LD 40-ns trajectories were stable, yielding Cα root mean square deviations (RMSD) of about 1.0 and 0.8 Å respectively along the entire simulation time, compared to 0.8 Å for the EW/MD simulation. For BPTI, only the CMAP/LD trajectory was stable for the entire 30-ns simulation, with a Cα RMSD of ≈ 1.4 Å, while the PAR22/LD trajectory became unstable early in the simulation, reaching a Cα RMSD of about 2.7 Å and remaining at this value until the end of the simulation; the Cα RMSD of the EW/MD simulation was about 1.5 Å. The source of the instabilities of the BPTI trajectories in the PAR22/LD simulations was explored by an analysis of the backbone torsion angles. To further validate the findings from this analysis of BPTI, a 35-ns SCP–ISM simulation of Ubiquitin (Ubq) was carried out. For this protein, the CMAP/LD simulation was stable for the entire simulation time (Cα RMSD of ≈1.0 Å), while the PAR22/LD trajectory showed a trend similar to that in BPTI, reaching a Cα RMSD of ≈1.5 Å at 7 ns. All the calculated properties were found to be in agreement with the corresponding experimental values, although local deviations were also observed. HB patterns were also well reproduced by all the continuum solvent simulations with the exception of solvent-exposed side chain–side chain (sc–sc) HB in ProtG, where several of the HB interactions observed in the crystal structure and in the EW/MD simulation were lost. The overall analysis reported in this work suggests that the combination of an atomistic representation of a protein with a CMAP/CHARMM force field and a continuum representation of solvent effects such as the SCP–ISM provides a good description of structural and dynamic properties obtained from long computer simulations. Although the SCP–ISM simulations (CMAP/LD) reported here were shown to be stable and the properties well reproduced, further refinement is needed to attain a level of accuracy suitable for more challenging biological applications, particularly the study of protein–protein interactions. PMID:15959866

A fast exact simulation method for a class of Markov jump processes

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

Li, Yao, E-mail: yaoli@math.umass.edu; Hu, Lili, E-mail: lilyhu86@gmail.com

2015-11-14

A new method of the stochastic simulation algorithm (SSA), named the Hashing-Leaping method (HLM), for exact simulations of a class of Markov jump processes, is presented in this paper. The HLM has a conditional constant computational cost per event, which is independent of the number of exponential clocks in the Markov process. The main idea of the HLM is to repeatedly implement a hash-table-like bucket sort algorithm for all times of occurrence covered by a time step with length τ. This paper serves as an introduction to this new SSA method. We introduce the method, demonstrate its implementation, analyze itsmore » properties, and compare its performance with three other commonly used SSA methods in four examples. Our performance tests and CPU operation statistics show certain advantages of the HLM for large scale problems.« less

Quantum walks and wavepacket dynamics on a lattice with twisted photons.

PubMed

Cardano, Filippo; Massa, Francesco; Qassim, Hammam; Karimi, Ebrahim; Slussarenko, Sergei; Paparo, Domenico; de Lisio, Corrado; Sciarrino, Fabio; Santamato, Enrico; Boyd, Robert W; Marrucci, Lorenzo

2015-03-01

The "quantum walk" has emerged recently as a paradigmatic process for the dynamic simulation of complex quantum systems, entanglement production and quantum computation. Hitherto, photonic implementations of quantum walks have mainly been based on multipath interferometric schemes in real space. We report the experimental realization of a discrete quantum walk taking place in the orbital angular momentum space of light, both for a single photon and for two simultaneous photons. In contrast to previous implementations, the whole process develops in a single light beam, with no need of interferometers; it requires optical resources scaling linearly with the number of steps; and it allows flexible control of input and output superposition states. Exploiting the latter property, we explored the system band structure in momentum space and the associated spin-orbit topological features by simulating the quantum dynamics of Gaussian wavepackets. Our demonstration introduces a novel versatile photonic platform for quantum simulations.

Comparative characterization of short monomeric polyglutamine peptides by replica exchange molecular dynamics simulation.

PubMed

Nakano, Miki; Watanabe, Hirofumi; Rothstein, Stuart M; Tanaka, Shigenori

2010-05-27

Polyglutamine (polyQ) diseases are caused by an abnormal expansion of CAG repeats. While their detailed structure remains unclear, polyQ peptides assume beta-sheet structures when they aggregate. To investigate the conformational ensemble of short, monomeric polyQ peptides, which consist of 15 glutamine residues (Q(15)), we performed replica exchange molecular dynamics (REMD) simulations. We found that Q(15) can assume multiple configurations due to all of the residues affecting the formation of side-chain hydrogen bonds. Analysis of the free energy landscape reveals that Q(15) has a basin for random-coil structures and another for alpha-helix or beta-turn structures. To investigate properties of aggregated polyQ peptides, we performed multiple molecular dynamics (MMD) simulations for monomeric and oligomeric Q(15). MMD revealed that the formation of oligomers stabilizes the beta-turn structure by increasing the number of hydrogen bonds between the main chains.

Quantum walks and wavepacket dynamics on a lattice with twisted photons

PubMed Central

Cardano, Filippo; Massa, Francesco; Qassim, Hammam; Karimi, Ebrahim; Slussarenko, Sergei; Paparo, Domenico; de Lisio, Corrado; Sciarrino, Fabio; Santamato, Enrico; Boyd, Robert W.; Marrucci, Lorenzo

2015-01-01

The “quantum walk” has emerged recently as a paradigmatic process for the dynamic simulation of complex quantum systems, entanglement production and quantum computation. Hitherto, photonic implementations of quantum walks have mainly been based on multipath interferometric schemes in real space. We report the experimental realization of a discrete quantum walk taking place in the orbital angular momentum space of light, both for a single photon and for two simultaneous photons. In contrast to previous implementations, the whole process develops in a single light beam, with no need of interferometers; it requires optical resources scaling linearly with the number of steps; and it allows flexible control of input and output superposition states. Exploiting the latter property, we explored the system band structure in momentum space and the associated spin-orbit topological features by simulating the quantum dynamics of Gaussian wavepackets. Our demonstration introduces a novel versatile photonic platform for quantum simulations. PMID:26601157

A novel energy conversion based method for velocity correction in molecular dynamics simulations

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

Jin, Hanhui; Collaborative Innovation Center of Advanced Aero-Engine, Hangzhou 310027; Liu, Ningning

2017-05-01

Molecular dynamics (MD) simulation has become an important tool for studying micro- or nano-scale dynamics and the statistical properties of fluids and solids. In MD simulations, there are mainly two approaches: equilibrium and non-equilibrium molecular dynamics (EMD and NEMD). In this paper, a new energy conversion based correction (ECBC) method for MD is developed. Unlike the traditional systematic correction based on macroscopic parameters, the ECBC method is developed strictly based on the physical interaction processes between the pair of molecules or atoms. The developed ECBC method can apply to EMD and NEMD directly. While using MD with this method, themore » difference between the EMD and NEMD is eliminated, and no macroscopic parameters such as external imposed potentials or coefficients are needed. With this method, many limits of using MD are lifted. The application scope of MD is greatly extended.« less

Test of the magneto optical filter during the comet P/Shoemaker-Levy 9 impacts on Jupiter. A Doppler signal detected?

NASA Technical Reports Server (NTRS)

Cacciani, A.; Moretti, Pier Francesco; Dolci, M.; Smith, E. J.

1995-01-01

The observations made in July 1994 on the impact of fragment A of the comet P/Shoemaker-Levy 9 with Jupiter are described. The instrumentation used was a magneto-optical filter, acting as a two-channel filter. The data showed a double-peak transient which occurred after the impact, and whose general properties indicated a true jovian origin. The peaks appear in absorption. A numerical simulation can explain the main characteristics of the observed signal where the two peaks have the same polarity and appear only in the channel at shorter wavelengths. The simulation carried out appeared to indicate that the observed signal could be produced by the combination of shock waves and the expanding material with a velocity of 13 +/- 8 km/s. This implies that two separate impacts may have been observed. The developed simulation can be extended to predict long term effects.

Finite element simulation and experimental verification of ultrasonic non-destructive inspection of defects in additively manufactured materials

NASA Astrophysics Data System (ADS)

Taheri, H.; Koester, L.; Bigelow, T.; Bond, L. J.

2018-04-01

Industrial applications of additively manufactured components are increasing quickly. Adequate quality control of the parts is necessary in ensuring safety when using these materials. Base material properties, surface conditions, as well as location and size of defects are some of the main targets for nondestructive evaluation of additively manufactured parts, and the problem of adequate characterization is compounded given the challenges of complex part geometry. Numerical modeling can allow the interplay of the various factors to be studied, which can lead to improved measurement design. This paper presents a finite element simulation verified by experimental results of ultrasonic waves scattering from flat bottom holes (FBH) in additive manufacturing materials. A focused beam immersion ultrasound transducer was used for both the modeling and simulations in the additive manufactured samples. The samples were SS17 4 PH steel samples made by laser sintering in a powder bed.

Optical radiative properties of ablating polymers exposed to high-power arc plasmas

NASA Astrophysics Data System (ADS)

Becerra, Marley; Pettersson, Jonas

2018-03-01

The radiative properties of polymers exposed to high-intensity radiation are of importance for the numerical simulation of arc-induced ablation. The paper investigates the optical properties of polymethylmethacrylate PMMA and polyamide PA6 films exposed to high-power arc plasmas, which can cause ablation of the material. A four-flux radiative approximation is first used to estimate absorption and scattering coefficients of the tested materials in the ultraviolet (UV) and in the visible (VIS) ranges from spectrophotometric measurements. The temperature-induced variation of the collimated transmissivity of the polymers is also measured from room temperature to the glass temperature of PMMA and the melting temperature of PA6. Furthermore, band-averaged absorption and scattering coefficients of non-ablating and ablating polymers are estimated from the UV to the short-wavelength infrared (SWIR), covering the range of interest for the simulation of arc-induced ablation. These estimates are obtained from collimated transmissivities measured with an additional in situ photometric system that uses a high-power, transient arc plasma to both illuminate the samples and to induce ablation. It is shown that the increase in the bulk temperature of PA6 leads to a strong reversible increase in collimated transmissivity, significantly reducing the absorption and scattering coefficients of the material. A weaker but opposite effect of temperature on the optical properties is found in PMMA. As a consequence, it is suggested that the absorption coefficient of polymers used for arc-induced ablation estimates should not be taken directly from direct collimated transmissivity measurements at room temperature. The band-averaged radiation measurements also show that the layer of products released by ablation of PMMA produces scattering radiation losses mainly in the VIS-SWIR ranges, which are only a small fraction of the total incident arc radiation. In a similar manner, the ablation layer of PA6 leads to weak absorption radiation losses, although mainly in the UV range.

Modeling and Simulation of a Laser Deposition Process (Preprint)

DTIC Science & Technology

2007-09-01

laser in the LAMP system, the diode laser is used. Material of both powder and substrates is Ti - 6Al - 4V , which is widely used in the aerospace industry...mode. The substrates have dimensions of 2.5×2.5×0.4 in. The Ti - 6Al - 4V samples were irradiated using a laser beam with a beam spot diameter of 2.5 mm...Table 1. Material properties for Ti - 6Al - 4V and main process parameters

Volcano Modelling and Simulation gateway (VMSg): A new web-based framework for collaborative research in physical modelling and simulation of volcanic phenomena

NASA Astrophysics Data System (ADS)

Esposti Ongaro, T.; Barsotti, S.; de'Michieli Vitturi, M.; Favalli, M.; Longo, A.; Nannipieri, L.; Neri, A.; Papale, P.; Saccorotti, G.

2009-12-01

Physical and numerical modelling is becoming of increasing importance in volcanology and volcanic hazard assessment. However, new interdisciplinary problems arise when dealing with complex mathematical formulations, numerical algorithms and their implementations on modern computer architectures. Therefore new frameworks are needed for sharing knowledge, software codes, and datasets among scientists. Here we present the Volcano Modelling and Simulation gateway (VMSg, accessible at http://vmsg.pi.ingv.it), a new electronic infrastructure for promoting knowledge growth and transfer in the field of volcanological modelling and numerical simulation. The new web portal, developed in the framework of former and ongoing national and European projects, is based on a dynamic Content Manager System (CMS) and was developed to host and present numerical models of the main volcanic processes and relationships including magma properties, magma chamber dynamics, conduit flow, plume dynamics, pyroclastic flows, lava flows, etc. Model applications, numerical code documentation, simulation datasets as well as model validation and calibration test-cases are also part of the gateway material.

A computational simulation of long-term synaptic potentiation inducing protocol processes with model of CA3 hippocampal microcircuit.

PubMed

Świetlik, D; Białowąs, J; Kusiak, A; Cichońska, D

2018-01-01

An experimental study of computational model of the CA3 region presents cog-nitive and behavioural functions the hippocampus. The main property of the CA3 region is plastic recurrent connectivity, where the connections allow it to behave as an auto-associative memory. The computer simulations showed that CA3 model performs efficient long-term synaptic potentiation (LTP) induction and high rate of sub-millisecond coincidence detection. Average frequency of the CA3 pyramidal cells model was substantially higher in simulations with LTP induction protocol than without the LTP. The entropy of pyramidal cells with LTP seemed to be significantly higher than without LTP induction protocol (p = 0.0001). There was depression of entropy, which was caused by an increase of forgetting coefficient in pyramidal cells simulations without LTP (R = -0.88, p = 0.0008), whereas such correlation did not appear in LTP simulation (p = 0.4458). Our model of CA3 hippocampal formation microcircuit biologically inspired lets you understand neurophysiologic data. (Folia Morphol 2018; 77, 2: 210-220).

Molecular dynamics calculation on structures, stabilities, mechanical properties, and energy density of CL-20/FOX-7 cocrystal explosives.

PubMed

Hang, Gui-Yun; Yu, Wen-Li; Wang, Tao; Wang, Jin-Tao; Li, Zhen

2017-11-30

In this article, different CL-20/FOX-7 cocrystal models were established by the substitution method based on the molar ratios of CL-20:FOX-7. The structures and comprehensive properties, including mechanical properties, stabilities, and energy density, of different cocrystal models were obtained and compared with each other. The main aim was to estimate the influence of molar ratios on properties of cocrystal explosives. The molecular dynamics (MD) simulation results show that the cocrystal model with molar ratio 1:1 has the best mechanical properties and highest binding energy, so the CL-20/FOX-7 cocrystal model is more likely to form in 1:1 M ratio. The detonation parameters show that the cocrystal explosive exhibited preferable energy density and excellent detonation performance. In a word, the 1:1 cocrystal model has the best comprehensive properties, is very promising, and worth more theoretical investigations and experimental tests. This paper gives some original theories to better understand the cocrystal mechanism and provides some helpful guidance and useful instructions to help design CL-20 cocrystal explosives.

Simulation and Characterization of Methane Hydrate Formation

NASA Astrophysics Data System (ADS)

Dhakal, S.; Gupta, I.

2017-12-01

The ever rising global energy demand dictates human endeavor to explore and exploit new and innovative energy sources. As conventional oil and gas reserves deplete, we are constantly looking for newer sources for sustainable energy. Gas hydrates have long been discussed as the next big energy resource to the earth. Its global occurrence and vast quantity of natural gas stored is one of the main reasons for such interest in its study and exploration. Gas hydrates are solid crystalline substances with trapped molecules of gas inside cage-like crystals of water molecules. Gases such as methane, ethane, propane and carbon dioxide can form hydrates but in natural state, methane hydrates are the most common. Subsurface geological conditions with high pressure and low temperature favor the formation and stability of gas hydrates. While the occurrence and potential of gas hydrates as energy source has long been studied, there are still gaps in knowledge, especially in the quantitative research of gas hydrate formation and reservoir characterization. This study is focused on exploring and understanding the geological setting in which gas hydrates are formed and the subsequent changes in rock characteristics as they are deposited. It involves the numerical simulation of methane gas flow through fault to form hydrates. The models are representative of the subsurface geologic setting of Gulf of Mexico with a fault through layers of shale and sandstone. Hydrate formation simulated is of thermogenic origin. The simulations are conducted using TOUGH+HYDRATE, a numerical code developed at the Lawrence Berkley National Laboratory for modeling multiphase flow through porous medium. Simulation results predict that as the gas hydrates form in the pores of the model, the porosity, permeability and other rock properties are altered. Preliminary simulation results have shown that hydrates begin to form in the fault zone and gradually in the sandstone layers. The increase in hydrate saturation is followed by decrease in the porosity and permeability of the reservoir rock. Sensitivities on flow rates of gas and water are simulated, using different reservoir properties, fault angles and grid sizes to study the properties of hydrate formation and accumulation in the subsurface.

Free energy calculation of permeant-membrane interactions using molecular dynamics simulations.

PubMed

Elvati, Paolo; Violi, Angela

2012-01-01

Nanotoxicology, the science concerned with the safe use of nanotechnology and nanostructure design for biological applications, is a field of research that has recently received great attention, as a result of the rapid growth in nanotechnology. Many nanostructures are of a scale and chemical composition similar to many biomolecular environments, and recent papers have reported evident toxicity of selected nanoparticles. Molecular simulations can help develop a mechanistic understanding of how structural properties affect bioactivity. In this chapter, we describe how to compute the free energy of interactions between cellular membranes and benzene, the main constituent of some toxic carbonaceous particles, with well-tempered metadynamics. This algorithm reconstructs the free energy surface and accelerates rare events in a coarse-grained representation of the system.

Effect of thermal and mechanical parameter’s damage numerical simulation cycling effects on defects in hot metal forming processes

NASA Astrophysics Data System (ADS)

El Amri, Abdelouahid; el yakhloufi Haddou, Mounir; Khamlichi, Abdellatif

2017-10-01

Damage mechanisms in hot metal forming processes are accelerated by mechanical stresses arising during Thermal and mechanical properties variations, because it consists of the materials with different thermal and mechanical loadings and swelling coefficients. In this work, 3D finite element models (FEM) are developed to simulate the effect of Temperature and the stresses on the model development, using a general purpose FE software ABAQUS. Explicit dynamic analysis with coupled Temperature displacement procedure is used for a model. The purpose of this research was to study the thermomechanical damage mechanics in hot forming processes. The important process variables and the main characteristics of various hot forming processes will also be discussed.

The reclaiming of butyl rubber and in-situ compatibilization of thermoplastic elastomer by power ultrasound

NASA Astrophysics Data System (ADS)

Feng, Wenlai

This is a study of the continuous ultrasound aided extrusion process for the in-situ compatibilization of isotactic polypropylene (iPP)/ethylene-propylene diene rubber (EPDM) thermoplastic elastomer (TPE) using a newly developed ultrasonic treatment reactor. The rheological, mechanical properties and morphology of the TPE with and without ultrasonic treatment were studied. In-situ compatibilization in the ultrasonically treated blends was observed as evident by their more stable morphology after annealing, improved mechanical properties and IR spectra. The obtained results indicated that ultrasonic treatment induced the thermo-mechanical degradations and led to the possibility of enhanced molecular transport and chemical reactions at the interfaces. Processing conditions were established for enhanced in situ compatibilization of the PP/EPDM TPE. The ultrasonic treatments of butyl rubber gum and ultrasonic devulcanization of butyl rubber, tire-curing bladder during extrusion using a grooved barrel ultrasonic reactor were carried out. The ultrasonic treatment of gum caused degradation of the polymer main chain leading to lower molecular weight, broader molecular weight distribution, less unsaturation and changes in physical properties. The devulcanization of butyl rubber was successfully accomplished only at severe conditions of ultrasonic treatment. The mechanical properties of vulcanizates prepared from devulcanized butyl rubber are comparable to that of the virgin vulcanizate. The molecular characterization of sol fraction of devulcanized butyl rubber showed the devulcanization and degradation of butyl rubber occurred simultaneously. 1H NMR transverse relaxation was also used to study butyl rubber gum before and after ultrasonic treatment, and ultrasonically devulcanized unfilled butyl rubber. The T2 relaxation decays were successfully described using a two-component model. The recyclability of tire-curing bladder was also investigated. Gel fraction, crosslink density, cure behavior, dynamic properties and mechanical properties were measured. Good mechanical properties of revulcanized rubber were achieved by blending devulcanized rubber with the carbon black filled virgin butyl rubber. The structural characteristics of devulcanized butyl rubber were simulated using the Dobson-Gordon theory of rubber network statistics. A fairly good agreement between experimental data and theoretical prediction on normalized gel fraction vs. normalized crosslink density was achieved. The simulation of devulcanized butyl rubber indicated that the rate of crosslink rupture is much higher than that of the main chain.

Evaluation of copper, aluminum, and nickel interatomic potentials on predicting the elastic properties

NASA Astrophysics Data System (ADS)

Rassoulinejad-Mousavi, Seyed Moein; Mao, Yijin; Zhang, Yuwen

2016-06-01

Choice of appropriate force field is one of the main concerns of any atomistic simulation that needs to be seriously considered in order to yield reliable results. Since investigations on the mechanical behavior of materials at micro/nanoscale have been becoming much more widespread, it is necessary to determine an adequate potential which accurately models the interaction of the atoms for desired applications. In this framework, reliability of multiple embedded atom method based interatomic potentials for predicting the elastic properties was investigated. Assessments were carried out for different copper, aluminum, and nickel interatomic potentials at room temperature which is considered as the most applicable case. Examined force fields for the three species were taken from online repositories of National Institute of Standards and Technology, as well as the Sandia National Laboratories, the LAMMPS database. Using molecular dynamic simulations, the three independent elastic constants, C11, C12, and C44, were found for Cu, Al, and Ni cubic single crystals. Voigt-Reuss-Hill approximation was then implemented to convert elastic constants of the single crystals into isotropic polycrystalline elastic moduli including bulk modulus, shear modulus, and Young's modulus as well as Poisson's ratio. Simulation results from massive molecular dynamic were compared with available experimental data in the literature to justify the robustness of each potential for each species. Eventually, accurate interatomic potentials have been recommended for finding each of the elastic properties of the pure species. Exactitude of the elastic properties was found to be sensitive to the choice of the force fields. Those potentials that were fitted for a specific compound may not necessarily work accurately for all the existing pure species. Tabulated results in this paper might be used as a benchmark to increase assurance of using the interatomic potential that was designated for a problem.

Hydrolysis-controlled protein adsorption and antifouling behaviors of mixed charged self-assembled monolayer: A molecular simulation study.

PubMed

Liu, Jie; Zhou, Jian

2016-08-01

Understanding the mechanism of the antimicrobial and antifouling properties of mixed charged materials is of great significance. The interactions between human gamma fibrinogen (γFg) and mixed carboxylic methyl ether-terminated (COOCH3-) and trimethylamino-terminated (N(CH3)3(+)-) SAMs and the influence of hydrolysis were studied by molecular simulations. After hydrolysis, the mixed SAMs exhibit behaviors from antimicrobial to antifouling, since the COOCH3-thiols were translated into carboxylic acid (COO(-)-) terminated thiols, which carried a net charge of -1 e. Simulation results showed that the main differences between COOCH3-/N(CH3)3(+)-SAM and COO(-)-/N(CH3)3(+)-SAM are the charged property and the hydration layer above the surface. γFg could stably adsorb on the positively-charged COOCH3-/N(CH3)3(+)-SAM. The adsorption behavior is mainly induced by the strong electrostatic attraction. There is a single hydration layer bound to the surface, which is related to the N(CH3)3(+) groups. The van der Waals repulsion between γFg and the single hydration layer are not strong enough to compensate the strong electrostatic attraction. After hydrolysis, the positively-charged SAM was transferred to a neutral mixed charged surface, the electrostatic attraction between γFg and the surface disappears. Meanwhile, the SAM surface is covered by double hydration layers, which is induced by the N(CH3)3(+) and COO(-) groups; water molecules around COO(-) groups are obviously denser than that around N(CH3)3(+) groups. With the combined contribution from double hydration layers and the vanishment of electrostatic attraction, γFg is forced to desorb from the surface. After hydrolysis, the internal structure of mixed SAM appears more ordered due to the electrostatic interactions between charged groups on the top of SAMs. The antimicrobial and antifouling materials are of great importance in many biological applications. The strong hydration property of surfaces and the interactions between proteins and surfaces play a key role in resisting protein adsorption. The mixed SAMs, constructed from a 1:1 combination of COOCH3- and N(CH3)3(+)-terminated thiols, can induce protein adsorption mainly through the electrostatic interaction. When the COOCH3-terminated thiols were hydrolyzed to negatively charged COO(-)-terminated thiols, the mixed-charged SAMs switched from antimicrobial to antifouling. Due to the strong hydration property of the mixed charged SAMs, the adsorbed γFg moved away from the surface. Understanding the interactions between protein and mixed-charged SAMs in the atomistic level is important for the practical design and development of new antimicrobial and antifouling materials. Copyright © 2016 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Spontaneous chiral symmetry breaking in two-dimensional aggregation

NASA Astrophysics Data System (ADS)

Sandler, Ilya Moiseevich

Recently, unusual and strikingly beautiful seahorse-like growth patterns have been discovered. These patterns possess a spontaneously broken chiral (left/right) symmetry. To explain this spontaneous chiral symmetry breaking, we develop a model for the growth of the aggregate, assuming that the latter is charged, and that the incoming particles are polarizable, and hence drawn preferentially to regions of strong electric field. This model is used both for numerical simulation and theoretical analysis of the aggregation process. We find that the broken symmetry (typically, an 'S' shape) appears in our simulations for some parameter values. Its origin is the long-range interaction (competition and repulsion) among growing branches of the aggregate, such that a right or left side consistently dominates the growth process. We show that the electrostatic interaction may account for the other geometrical properties of the aggregates, such as the existence of only 2 main arms, and the "finned" external edge of the main arms. The results of our simulations of growth in the presence of the external electric field are also in a good agreement with the results of new experiments, motivated by our ideas. Thus, we believe that our growth model provides a plausible explanation of the origin of the broken symmetry in the experimental patterns.

Forward and adjoint spectral-element simulations of seismic wave propagation using hardware accelerators

NASA Astrophysics Data System (ADS)

Peter, Daniel; Videau, Brice; Pouget, Kevin; Komatitsch, Dimitri

2015-04-01

Improving the resolution of tomographic images is crucial to answer important questions on the nature of Earth's subsurface structure and internal processes. Seismic tomography is the most prominent approach where seismic signals from ground-motion records are used to infer physical properties of internal structures such as compressional- and shear-wave speeds, anisotropy and attenuation. Recent advances in regional- and global-scale seismic inversions move towards full-waveform inversions which require accurate simulations of seismic wave propagation in complex 3D media, providing access to the full 3D seismic wavefields. However, these numerical simulations are computationally very expensive and need high-performance computing (HPC) facilities for further improving the current state of knowledge. During recent years, many-core architectures such as graphics processing units (GPUs) have been added to available large HPC systems. Such GPU-accelerated computing together with advances in multi-core central processing units (CPUs) can greatly accelerate scientific applications. There are mainly two possible choices of language support for GPU cards, the CUDA programming environment and OpenCL language standard. CUDA software development targets NVIDIA graphic cards while OpenCL was adopted mainly by AMD graphic cards. In order to employ such hardware accelerators for seismic wave propagation simulations, we incorporated a code generation tool BOAST into an existing spectral-element code package SPECFEM3D_GLOBE. This allows us to use meta-programming of computational kernels and generate optimized source code for both CUDA and OpenCL languages, running simulations on either CUDA or OpenCL hardware accelerators. We show here applications of forward and adjoint seismic wave propagation on CUDA/OpenCL GPUs, validating results and comparing performances for different simulations and hardware usages.

A Novel Approach for Modeling Chemical Reaction in Generalized Fluid System Simulation Program

NASA Technical Reports Server (NTRS)

Sozen, Mehmet; Majumdar, Alok

2002-01-01

The Generalized Fluid System Simulation Program (GFSSP) is a computer code developed at NASA Marshall Space Flight Center for analyzing steady state and transient flow rates, pressures, temperatures, and concentrations in a complex flow network. The code, which performs system level simulation, can handle compressible and incompressible flows as well as phase change and mixture thermodynamics. Thermodynamic and thermophysical property programs, GASP, WASP and GASPAK provide the necessary data for fluids such as helium, methane, neon, nitrogen, carbon monoxide, oxygen, argon, carbon dioxide, fluorine, hydrogen, water, a hydrogen, isobutane, butane, deuterium, ethane, ethylene, hydrogen sulfide, krypton, propane, xenon, several refrigerants, nitrogen trifluoride and ammonia. The program which was developed out of need for an easy to use system level simulation tool for complex flow networks, has been used for the following purposes to name a few: Space Shuttle Main Engine (SSME) High Pressure Oxidizer Turbopump Secondary Flow Circuits, Axial Thrust Balance of the Fastrac Engine Turbopump, Pressurized Propellant Feed System for the Propulsion Test Article at Stennis Space Center, X-34 Main Propulsion System, X-33 Reaction Control System and Thermal Protection System, and International Space Station Environmental Control and Life Support System design. There has been an increasing demand for implementing a combustion simulation capability into GFSSP in order to increase its system level simulation capability of a liquid rocket propulsion system starting from the propellant tanks up to the thruster nozzle for spacecraft as well as launch vehicles. The present work was undertaken for addressing this need. The chemical equilibrium equations derived from the second law of thermodynamics and the energy conservation equation derived from the first law of thermodynamics are solved simultaneously by a Newton-Raphson method. The numerical scheme was implemented as a User Subroutine in GFSSP.

Radiation-hydrodynamic simulations of thermally-driven disc winds in X-ray binaries: A direct comparison to GRO J1655-40

NASA Astrophysics Data System (ADS)

Higginbottom, Nick; Knigge, Christian; Long, Knox S.; Matthews, James H.; Sim, Stuart A.; Hewitt, Henrietta A.

2018-06-01

Essentially all low-mass X-ray binaries (LMXBs) in the soft state appear to drive powerful equatorial disc winds. A simple mechanism for driving such outflows involves X-ray heating of the top of the disc atmosphere to the Compton temperature. Beyond the Compton radius, the thermal speed exceeds the escape velocity, and mass loss is inevitable. Here, we present the first coupled radiation-hydrodynamic simulation of such thermally-driven disc winds. The main advance over previous modelling efforts is that the frequency-dependent attenuation of the irradiating SED is taken into account. We can therefore relax the approximation that the wind is optically thin throughout which is unlikely to hold in the crucial acceleration zone of the flow. The main remaining limitations of our simulations are connected to our treatment of optically thick regions. Adopting parameters representative of the wind-driving LMXB GRO J1655-40, our radiation-hydrodynamic model yields a mass-loss rate that is ≃ 5 × lower than that suggested by pure hydrodynamic, optically thin models. This outflow rate still represents more than twice the accretion rate and agrees well with the mass-loss rate inferred from Chandra/HETG observations of GRO J1655-40 at a time when the system had a similar luminosity to that adopted in our simulations. The Fe XXV and Fe XXVI Lyman {α } absorption line profiles observed in this state are slightly stronger than those predicted by our simulations but the qualitative agreement between observed and simulated outflow properties means that thermal driving is a viable mechanism for powering the disc winds seen in soft-state LMXBs.

Conformational analysis of compstatin analogues with molecular dynamics simulations in explicit water.

PubMed

Tamamis, Phanourios; Skourtis, Spiros S; Morikis, Dimitrios; Lambris, John D; Archontis, Georgios

2007-09-01

The cyclic 13-residue peptide compstatin is a potential therapeutic agent against the unregulated activation of the complement system. A thorough knowledge of its structural and dynamical properties in solution may assist the design of improved complement inhibitors. NMR studies have suggested that the 5-8 segment of free compstatin folds into a critical for activity 5-8 beta turn and the rest of the peptide is mainly disordered. Earlier computational studies of compstatin analogues with a polar-hydrogen/generalized-Born approximation reproduced the 5-8 turn, but also indicated the formation of beta-hairpin or alpha-helical elements and the existence of interactions between certain charged or aromatic sidechains. However, these features are absent or partly present in the NMR spectra, due to extensive conformational averaging. In order to check the compstatin properties with a more rigorous model of the intra- and intermolecular interactions, we conduct here 98-ns all-atom/explicit-water simulations of three compstatin analogues with variable activity; a native analogue, the more active mutant V4W/H9A and the inactive mutant Q5G. The 5-8 beta-turn population is in good accord with NMR. For the systems studied here, the simulations suggest that the 5-8 turn population does not correlate strictly with activity, in agreement with earlier mutational studies. Furthermore, they show structural differences among the analogues outside the 5-8 region. The possible role of these differences in activity is discussed. The probability of beta-hairpin or alpha-helix elements is much smaller with respect to the polar-hydrogen/GB simulations, and the persistent Trp4-Trp7 or Asp6-Arg11 sidechain interactions of the earlier GB studies are not reproduced. The present simulations extend the NMR data and improve our understanding of the properties of compstatin and related analogues.

Dielectric behavior of beef meat in the 1-1500kHz range: Simulation with the Fricke/Cole-Cole model.

PubMed

Damez, Jean-Louis; Clerjon, Sylvie; Abouelkaram, Saïd; Lepetit, Jacques

2007-12-01

The electrical properties of biological tissues have been researched for many years. Impedance measurements observed with increasing frequencies are mainly attributed to changes in membrane conductivity and ion and charged-molecule mobility (mainly Na(+), K(+), CL(-) ions). Equivalent circuits with passive electrical components are frequently used as a support model for presentation and analyses of the behavior of tissues submitted to electrical fields. Fricke proposed an electrical model where the elements are resistive and capacitive. The model is composed of a resistive element (Rp) representing extracellular fluids (ECF) placed in parallel with a capacitive element (Cs) representing insulating membranes in series and a resistive element (Rs) representing intracellular fluids (ICF). This model is able to describe impedance measurements: at lower frequencies, most of the current flows around the cells without being able to penetrate them, while at higher frequencies the membranes lose their insulating properties and the current flows through both the extracellular and intracellular compartments. Since meat ageing induces structural change, particularly in membrane integrity, the insulating properties of membranes decrease, and intracellular and extracellular electrolytes mix, thus driving changes in their electrical properties. We report a method combining the Fricke and Cole-Cole models that was developed to monitor and explain tissues conductivity changes in preferential directions during beef meat ageing.

Performance of Sustainable Fly Ash and Slag Cement Mortars Exposed to Simulated and Real In Situ Mediterranean Conditions along 90 Warm Season Days.

PubMed

Ortega, José Marcos; Esteban, María Dolores; Sánchez, Isidro; Climent, Miguel Ángel

2017-10-31

Nowadays, cement manufacture is one of the most polluting worldwide industrial sectors. In order to reduce its CO₂ emissions, the clinker replacement by ground granulated blast-furnace slag and fly ash is becoming increasingly common. Both additions are well-studied when the hardening conditions of cementitious materials are optimum. Therefore, the main objective of this research was to study the short-term effects of exposure, to both laboratory simulated and real in situ Mediterranean climate environments, on the microstructure and durability-related properties of mortars made using commercial slag and fly ash cements, as well as ordinary Portland cement. The real in situ condition consisted of placing the samples at approximately 100 m away from the Mediterranean Sea. The microstructure was analysed using mercury intrusion porosimetry. The effective porosity, the capillary suction coefficient and the non-steady state chloride migration coefficient were also studied. In view of the results obtained, the non-optimum laboratory simulated Mediterranean environment was a good approach to the real in situ one. Finally, mortars prepared using sustainable cements with slag and fly ash exposed to both Mediterranean climate environments, showed adequate service properties in the short-term (90 days), similar to or even better than those in mortars made with ordinary Portland cement.

Hybrid method to estimate two-layered superficial tissue optical properties from simulated data of diffuse reflectance spectroscopy.

PubMed

Hsieh, Hong-Po; Ko, Fan-Hua; Sung, Kung-Bin

2018-04-20

An iterative curve fitting method has been applied in both simulation [J. Biomed. Opt.17, 107003 (2012)JBOPFO1083-366810.1117/1.JBO.17.10.107003] and phantom [J. Biomed. Opt.19, 077002 (2014)JBOPFO1083-366810.1117/1.JBO.19.7.077002] studies to accurately extract optical properties and the top layer thickness of a two-layered superficial tissue model from diffuse reflectance spectroscopy (DRS) data. This paper describes a hybrid two-step parameter estimation procedure to address two main issues of the previous method, including (1) high computational intensity and (2) converging to local minima. The parameter estimation procedure contained a novel initial estimation step to obtain an initial guess, which was used by a subsequent iterative fitting step to optimize the parameter estimation. A lookup table was used in both steps to quickly obtain reflectance spectra and reduce computational intensity. On simulated DRS data, the proposed parameter estimation procedure achieved high estimation accuracy and a 95% reduction of computational time compared to previous studies. Furthermore, the proposed initial estimation step led to better convergence of the following fitting step. Strategies used in the proposed procedure could benefit both the modeling and experimental data processing of not only DRS but also related approaches such as near-infrared spectroscopy.

Detection of multiple thin surface cracks using vibrothermography with low-power piezoceramic-based ultrasonic actuator—a numerical study with experimental verification

NASA Astrophysics Data System (ADS)

Parvasi, Seyed Mohammad; Xu, Changhang; Kong, Qingzhao; Song, Gangbing

2016-05-01

Ultrasonic vibrations in cracked structures generate heat at the location of defects mainly due to frictional rubbing and viscoelastic losses at the defects. Vibrothermography is an effective nondestructive evaluation method which uses infrared imaging (IR) techniques to locate defects such as cracks and delaminations by detecting the heat generated at the defects. In this paper a coupled thermo-electro-mechanical analysis with the use of implicit finite element method was used to simulate a low power (10 W) piezoceramic-based ultrasonic actuator and the corresponding heat generation in a metallic plate with multiple surface cracks. Numerical results show that the finite element software Abaqus can be used to simultaneously model the electrical properties of the actuator, the ultrasonic waves propagating within the plate, as well as the thermal properties of the plate. Obtained numerical results demonstrate the ability of these low power transducers in detecting multiple cracks in the simulated aluminum plate. The validity of the numerical simulations was verified through experimental studies on a physical aluminum plate with multiple surface cracks while the same low power piezoceramic stack actuator was used to excite the plate and generate heat at the cracks. An excellent qualitative agreement exists between the experimental results and the numerical simulation’s results.

Viral nanomechanics with a virtual atomic force microscope

NASA Astrophysics Data System (ADS)

Aznar, María; Roca-Bonet, Sergi; Reguera, David

2018-07-01

One of the most important components of a virus is the protein shell or capsid that encloses its genetic material. The main role of the capsid is to protect the viral genome against external aggressions, facilitating its safe and efficient encapsulation and delivery. As a consequence, viral capsids have developed astonishing mechanical properties that are crucial for viral function. These remarkable properties have started to be unveiled in single-virus nanoindentation experiments, and are opening the door to the use of viral-derived artificial nanocages for promising bio- and nano-technological applications. However, the interpretation of nanoindentation experiments is often difficult, requiring the support of theoretical and simulation analysis. Here we present a ‘Virtual AFM’ (VAFM), a Brownian Dynamics simulation of a coarse-grained model of virus aimed to mimic the standard setup of atomic force microscopy (AFM) nanoindentation experiments. Despite the heavy level of coarse-graining, these simulations provide valuable information which is not accessible in experiments. Rather than focusing on a specific virus, the VAFM will be used to analyze how the mechanical response and breaking of viruses depend on different parameters controlling the effective interactions between capsid’s structural units. In particular, we will discuss the influence of adsorption, the tip radius, and the rigidity and shape of the shell on its mechanical response.

Energy release and transfer in guide field reconnection

NASA Astrophysics Data System (ADS)

Birn, J.; Hesse, M.

2010-01-01

Properties of energy release and transfer by magnetic reconnection in the presence of a guide field are investigated on the basis of 2.5-dimensional magnetohydrodynamic (MHD) and particle-in-cell (PIC) simulations. Two initial configurations are considered: a plane current sheet with a uniform guide field of 80% of the reconnecting magnetic field component and a force-free current sheet in which the magnetic field strength is constant but the field direction rotates by 180° through the current sheet. The onset of reconnection is stimulated by localized, temporally limited compression. Both MHD and PIC simulations consistently show that the outgoing energy fluxes are dominated by (redirected) Poynting flux and enthalpy flux, whereas bulk kinetic energy flux and heat flux (in the PIC simulation) are small. The Poynting flux is mainly associated with the magnetic energy of the guide field which is carried from inflow to outflow without much alteration. The conversion of annihilated magnetic energy to enthalpy flux (that is, thermal energy) stems mainly from the fact that the outflow occurs into a closed field region governed by approximate force balance between Lorentz and pressure gradient forces. Therefore, the energy converted from magnetic to kinetic energy by Lorentz force acceleration becomes immediately transferred to thermal energy by the work done by the pressure gradient force. Strong similarities between late stages of MHD and PIC simulations result from the fact that conservation of mass and entropy content and footpoint displacement of magnetic flux tubes, imposed in MHD, are also approximately satisfied in the PIC simulations.

Numerical simulation of X90 UOE pipe forming process

NASA Astrophysics Data System (ADS)

Zou, Tianxia; Ren, Qiang; Peng, Yinghong; Li, Dayong; Tang, Ding; Han, Jianzeng; Li, Xinwen; Wang, Xiaoxiu

2013-12-01

The UOE process is an important technique to manufacture large-diameter welding pipes which are increasingly applied in oil pipelines and offshore platforms. The forming process of UOE mainly consists of five successive operations: crimping, U-forming, O-forming, welding and mechanical expansion, through which a blank is formed into a pipe in a UOE pipe mill. The blank with an appropriate edge bevel is bent into a cylindrical shape by crimping (C-forming), U-forming and O-forming successively. After the O-forming, there is an open-seam between two ends of the plate. Then, the blank is welded by automatic four-electrode submerged arc welding technique. Subsequently, the welded pipe is expanded with a mechanical expander to get a high precision circular shape. The multiple operations in the UOE mill make it difficult to control the quality of the formed pipe. Therefore, process design mainly relies on experience in practical production. In this study, the UOE forming of an API X90 pipe is studied by using finite element simulation. The mechanical properties tests are performed on the API X90 pipeline steel blank. A two-dimensional finite element model under the hypothesis of plane strain condition is developed to simulate the UOE process according to data coming from the workshop. A kinematic hardening model is used in the simulation to take the Bauschinger effect into account. The deformation characteristics of the blank during the forming processes are analyzed. The simulation results show a significant coherence in the geometric configurations comparing with the practical manufacturing.

The ATLAS3D project - XXVI. H I discs in real and simulated fast and slow rotators

NASA Astrophysics Data System (ADS)

Serra, Paolo; Oser, Ludwig; Krajnović, Davor; Naab, Thorsten; Oosterloo, Tom; Morganti, Raffaella; Cappellari, Michele; Emsellem, Eric; Young, Lisa M.; Blitz, Leo; Davis, Timothy A.; Duc, Pierre-Alain; Hirschmann, Michaela; Weijmans, Anne-Marie; Alatalo, Katherine; Bayet, Estelle; Bois, Maxime; Bournaud, Frédéric; Bureau, Martin; Crocker, Alison F.; Davies, Roger L.; de Zeeuw, P. T.; Khochfar, Sadegh; Kuntschner, Harald; Lablanche, Pierre-Yves; McDermid, Richard M.; Sarzi, Marc; Scott, Nicholas

2014-11-01

One quarter of all nearby early-type galaxies (ETGs) outside Virgo host a disc/ring of H I with size from a few to tens of kpc and mass up to ˜109 M⊙. Here we investigate whether this H I is related to the presence of a stellar disc within the host making use of the classification of ETGs in fast and slow rotators (FR/SR). We find a large diversity of H I masses and morphologies within both families. Surprisingly, SRs are detected as often, host as much H I and have a similar rate of H I discs/rings as FRs. Accretion of H I is therefore not always linked to the growth of an inner stellar disc. The weak relation between H I and stellar disc is confirmed by their frequent kinematical misalignment in FRs, including cases of polar and counterrotating gas. In SRs the H I is usually polar. This complex picture highlights a diversity of ETG formation histories which may be lost in the relative simplicity of their inner structure and emerges when studying their outer regions. We find that Λ CDM hydrodynamical simulations have difficulties reproducing the H I properties of ETGs. The gas discs formed in simulations are either too massive or too small depending on the star formation feedback implementation. Kinematical misalignments match the observations only qualitatively. The main point of conflict is that nearly all simulated FRs and a large fraction of all simulated SRs host corotating H I. This establishes the H I properties of ETGs as a novel challenge to simulations.

Crash Testing and Simulation of a Cessna 172 Aircraft: Hard Landing Onto Concrete

NASA Technical Reports Server (NTRS)

Jackson, Karen E.; Fasanella, Edwin L.

2016-01-01

A full-scale crash test of a Cessna 172 aircraft was conducted at the Landing and Impact Research Facility at NASA Langley Research Center during the summer of 2015. The purpose of the test was to evaluate the performance of Emergency Locator Transmitters (ELTs) that were mounted at various locations in the aircraft and to generate impact test data for model validation. A finite element model of the aircraft was developed for execution in LSDYNA to simulate the test. Measured impact conditions were 722.4-in/s forward velocity and 276-in/s vertical velocity with a 1.5deg pitch (nose up) attitude. These conditions were intended to represent a survivable hard landing. The impact surface was concrete. During the test, the nose gear tire impacted the concrete, followed closely by impact of the main gear tires. The main landing gear spread outward, as the nose gear stroked vertically. The only fuselage contact with the impact surface was a slight impact of the rearmost portion of the lower tail. Thus, capturing the behavior of the nose and main landing gear was essential to accurately predict the response. This paper describes the model development and presents test-analysis comparisons in three categories: inertial properties, time sequence of events, and acceleration and velocity time-histories.

A large difference in the progenitor masses of active and passive galaxies in the EAGLE simulation

NASA Astrophysics Data System (ADS)

Clauwens, Bart; Franx, Marijn; Schaye, Joop

2016-11-01

Cumulative number density matching of galaxies is a method to observationally connect descendent galaxies to their typical main progenitors at higher redshifts and thereby to assess the evolution of galaxy properties. The accuracy of this method is limited due to galaxy merging and scatter in the stellar mass growth history of individual galaxies. Behroozi et al. have introduced a refinement of the method, based on abundance matching of observed galaxies to the Bolshoi dark matter-only simulation. The EAGLE cosmological hydrosimulation is well suited to test this method, because it reproduces the observed evolution of the galaxy stellar mass function and the passive fraction. We find agreement with the Behroozi et al. method for the complete sample of main progenitors of z = 0 galaxies, but we also find a strong dependence on the current star formation rate. Passive galaxies with a stellar mass up to 1010.75 M⊙ have a completely different median mass history than active galaxies of the same mass. This difference persists if we only select central galaxies. This means that the cumulative number density method should be applied separately to active and passive galaxies. Even then, the typical main progenitor of a z = 0 galaxy already spans two orders of magnitude in stellar mass at z = 2.

Experimental evaluation of combustor concepts for burning broad property fuels

NASA Technical Reports Server (NTRS)

Kasper, J. M.; Ekstedt, E. E.; Dodds, W. J.; Shayeson, M. W.

1980-01-01

A baseline CF6-50 combustor and three advanced combustor designs were evaluated to determine the effects of combustor design on operational characteristics using broad property fuels. Three fuels were used in each test: Jet A, a broad property 13% hydrogen fuel, and a 12% hydrogen fuel blend. Testing was performed in a sector rig at true cruise and simulated takeoff conditions for the CF6-50 engine cycle. The advanced combustors (all double annular, lean dome designs) generally exhibited lower metal temperatures, exhaust emissions, and carbon buildup than the baseline CF6-50 combustor. The sensitivities of emissions and metal temperatures to fuel hydrogen content were also generally lower for the advanced designs. The most promising advanced design used premixing tubes in the main stage. This design was chosen for additional testing in which fuel/air ratio, reference velocity, and fuel flow split were varied.

Issues related to aircraft take-off plumes in a mesoscale photochemical model.

PubMed

Bossioli, Elissavet; Tombrou, Maria; Helmis, Costas; Kurtenbach, Ralf; Wiesen, Peter; Schäfer, Klaus; Dandou, Aggeliki; Varotsos, Kostas V

2013-07-01

The physical and chemical characteristics of aircraft plumes at the take-off phase are simulated with the mesoscale CAMx model using the individual plume segment approach, in a highly resolved domain, covering the Athens International Airport. Emission indices during take-off measured at the Athens International Airport are incorporated. Model predictions are compared with in situ point and path-averaged observations (NO, NO₂) downwind of the runway at the ground. The influence of modeling process, dispersion properties and background air composition on the chemical evolution of the aircraft plumes is examined. It is proven that the mixing properties mainly determine the plume dispersion. The initial plume properties become significant for the selection of the appropriate vertical resolution. Besides these factors, the background NOx and O₃ concentration levels control NOx distribution and their conversion to nitrogen reservoir species. Copyright © 2013 Elsevier B.V. All rights reserved.

Physical properties of Moving Magnetic Features observed around a pore

NASA Astrophysics Data System (ADS)

Criscuoli, S.; Del Moro, D.; Giannattasio, F.; Viticchié, B.; Giorgi, F.; Ermolli, I.; Zuccarello, F.; Berrilli, F.

2012-06-01

Movies of magnetograms of sunspots often show small-size magnetic patches that move radially away and seem to be expelled from the field of the spot. These patches are named Moving Magnetic Features (MMFs). They have been mostly observed around spots and have been interpreted as manifestations of penumbral filaments. Nevertheless, few observations of MMFS streaming out from spots without penumbra have been reported. He we investigate the physical properties of MMFs observed around the field of a pore derived by the analyses of high spectral, spatial and temporal resolution data acquired at the Dunn Solar Telescope with IBIS. We find that the main properties of the investigated features agree with those reported for MMFs observed around regular spots. These results indicate that an improvement of current numerical simulations is required to understand the generation of MMFs in the lack of penumbrae.

Experimental econophysics: Complexity, self-organization, and emergent properties

NASA Astrophysics Data System (ADS)

Huang, J. P.

2015-03-01

Experimental econophysics is concerned with statistical physics of humans in the laboratory, and it is based on controlled human experiments developed by physicists to study some problems related to economics or finance. It relies on controlled human experiments in the laboratory together with agent-based modeling (for computer simulations and/or analytical theory), with an attempt to reveal the general cause-effect relationship between specific conditions and emergent properties of real economic/financial markets (a kind of complex adaptive systems). Here I review the latest progress in the field, namely, stylized facts, herd behavior, contrarian behavior, spontaneous cooperation, partial information, and risk management. Also, I highlight the connections between such progress and other topics of traditional statistical physics. The main theme of the review is to show diverse emergent properties of the laboratory markets, originating from self-organization due to the nonlinear interactions among heterogeneous humans or agents (complexity).

Development of an Image-based Multi-Scale Finite Element Approach to Predict Fatigue Damage in Asphalt Mixtures

NASA Astrophysics Data System (ADS)

Arshadi, Amir

Image-based simulation of complex materials is a very important tool for understanding their mechanical behavior and an effective tool for successful design of composite materials. In this thesis an image-based multi-scale finite element approach is developed to predict the mechanical properties of asphalt mixtures. In this approach the "up-scaling" and homogenization of each scale to the next is critically designed to improve accuracy. In addition to this multi-scale efficiency, this study introduces an approach for consideration of particle contacts at each of the scales in which mineral particles exist. One of the most important pavement distresses which seriously affects the pavement performance is fatigue cracking. As this cracking generally takes place in the binder phase of the asphalt mixture, the binder fatigue behavior is assumed to be one of the main factors influencing the overall pavement fatigue performance. It is also known that aggregate gradation, mixture volumetric properties, and filler type and concentration can affect damage initiation and progression in the asphalt mixtures. This study was conducted to develop a tool to characterize the damage properties of the asphalt mixtures at all scales. In the present study the Viscoelastic continuum damage model is implemented into the well-known finite element software ABAQUS via the user material subroutine (UMAT) in order to simulate the state of damage in the binder phase under the repeated uniaxial sinusoidal loading. The inputs are based on the experimentally derived measurements for the binder properties. For the scales of mastic and mortar, the artificially 2-Dimensional images of mastic and mortar scales were generated and used to characterize the properties of those scales. Finally, the 2D scanned images of asphalt mixtures are used to study the asphalt mixture fatigue behavior under loading. In order to validate the proposed model, the experimental test results and the simulation results were compared. Indirect tensile fatigue tests were conducted on asphalt mixture samples. A comparison between experimental results and the results from simulation shows that the model developed in this study is capable of predicting the effect of asphalt binder properties and aggregate micro-structure on mechanical behavior of asphalt concrete under loading.

pH and generation dependent morphologies of PAMAM dendrimers on a graphene substrate.

PubMed

Gosika, Mounika; Maiti, Prabal K

2018-03-07

The adsorption of PAMAM dendrimers at solid/water interfaces has been extensively studied, and is mainly driven by electrostatic and van der Waals interactions between the substrate and the dendrimers. However, the pH dependence of the adsorption driven predominantly by the van der Waals interactions is poorly explored, although it is crucial for investigating the potentiality of these dendrimers in supercapacitors and surface patterning. Motivated by this aspect, we have studied the adsorption behavior of PAMAM dendrimers of generations 2 (G2) to 5 (G5) with pH and salt concentration variation, on a charge neutral graphene substrate, using fully atomistic molecular dynamics simulations. The instantaneous snapshots from our simulations illustrate that the dendrimers deform significantly from their bulk structures. Based on various structural property calculations, we classify the adsorbed dendrimer morphologies into five categories and map them to a phase diagram. Interestingly, the morphologies we report here have striking analogies with those reported in star-polymer adsorption studies. From the fractional contacts and other structural property analyses we find that the deformations are more pronounced at neutral pH as compared to high and low pH. Higher generation dendrimers resist deformation following the deformation trend, G2 > G3 > G4 > G5 at any given pH level. As the adsorption here is mainly driven by van der Waals interactions, we observe no desorption of the dendrimers as the salt molarity is increased, unlike that reported in the electrostatically driven adsorption studies.

Numerical study on 3D composite morphing actuators

NASA Astrophysics Data System (ADS)

Oishi, Kazuma; Saito, Makoto; Anandan, Nishita; Kadooka, Kevin; Taya, Minoru

2015-04-01

There are a number of actuators using the deformation of electroactive polymer (EAP), where fewer papers seem to have focused on the performance of 3D morphing actuators based on the analytical approach, due mainly to their complexity. The present paper introduces a numerical analysis approach on the large scale deformation and motion of a 3D half dome shaped actuator composed of thin soft membrane (passive material) and EAP strip actuators (EAP active coupon with electrodes on both surfaces), where the locations of the active EAP strips is a key parameter. Simulia/Abaqus Static and Implicit analysis code, whose main feature is the high precision contact analysis capability among structures, are used focusing on the whole process of the membrane to touch and wrap around the object. The unidirectional properties of the EAP coupon actuator are used as input data set for the material properties for the simulation and the verification of our numerical model, where the verification is made as compared to the existing 2D solution. The numerical results can demonstrate the whole deformation process of the membrane to wrap around not only smooth shaped objects like a sphere or an egg, but also irregularly shaped objects. A parametric study reveals the proper placement of the EAP coupon actuators, with the modification of the dome shape to induce the relevant large scale deformation. The numerical simulation for the 3D soft actuators shown in this paper could be applied to a wider range of soft 3D morphing actuators.

Principles of protein folding--a perspective from simple exact models.

PubMed Central

Dill, K. A.; Bromberg, S.; Yue, K.; Fiebig, K. M.; Yee, D. P.; Thomas, P. D.; Chan, H. S.

1995-01-01

General principles of protein structure, stability, and folding kinetics have recently been explored in computer simulations of simple exact lattice models. These models represent protein chains at a rudimentary level, but they involve few parameters, approximations, or implicit biases, and they allow complete explorations of conformational and sequence spaces. Such simulations have resulted in testable predictions that are sometimes unanticipated: The folding code is mainly binary and delocalized throughout the amino acid sequence. The secondary and tertiary structures of a protein are specified mainly by the sequence of polar and nonpolar monomers. More specific interactions may refine the structure, rather than dominate the folding code. Simple exact models can account for the properties that characterize protein folding: two-state cooperativity, secondary and tertiary structures, and multistage folding kinetics--fast hydrophobic collapse followed by slower annealing. These studies suggest the possibility of creating "foldable" chain molecules other than proteins. The encoding of a unique compact chain conformation may not require amino acids; it may require only the ability to synthesize specific monomer sequences in which at least one monomer type is solvent-averse. PMID:7613459

The effect of thermal treatment on the organization of copper and nickel nanoclusters synthesized from the gas phase

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

Gafner, Yu. Ya., E-mail: ygafner@khsu.ru; Gafner, S. L.; Chepkasov, I. V.

2010-10-15

The condensation of 85000 Cu or Ni atoms from the high-temperature gas phase has been simulated by molecular dynamics with the tight binding potential. The efect of the subsequent thermal treatment on the shape and structure of synthesized particles was studied by simulating their gradual heating in a range of 100-1200 K. Some tendencies are revealed that are characteristic of the influence of heat treatment on the nanoparticles synthesized from the gas phase. It is concluded that short-term heating leads to significant ordering of the internal structure in 70% of agglomerated nanoparticles with the predominant formation of spherical shapes. Inmore » order to explain this result, the main mechanisms of cluster formation from the gas phase have been analyzed and it is found that the agglomeration temperature plays the main role in the formation of clusters with unified shape and structure. This opens the fundamental possibility of obtaining Cu and Ni nanoclusters with preset size, shape, and structure and, hence, predictable physical properties.« less

Simulating the physical properties of dark matter and gas inside the cosmic web

NASA Astrophysics Data System (ADS)

Dolag, K.; Meneghetti, M.; Moscardini, L.; Rasia, E.; Bonaldi, A.

2006-08-01

Using the results of a high-resolution, cosmological hydrodynamical re-simulation of a supercluster-like region, we investigate the physical properties of the gas located along the filaments and bridges which constitute the so-called cosmic web. First, we analyse the main characteristics of the density, temperature and velocity fields, which have quite different distributions, reflecting the complex dynamics of the structure-formation process. Then we quantify the signals which originate from the matter in the filaments by considering different observables. Inside the cosmic web, we find that the halo density is about 10-14 times larger than cosmic mean; the bremsstrahlung X-ray surface brightness reaches at most 10-16 erg s-1 cm-2 arcmin-2 the Compton-y parameter due to the thermal Sunyaev-Zel'dovich effect is about 10-6 the reduced shear produced by the weak lensing effect is ~0.01-0.02. These results confirm the difficulty of an observational detection of the cosmic web. Finally, we find that projection effects of the filamentary network can affect the estimates of the properties of single clusters, increasing their X-ray luminosity by less than 10 per cent and their central Compton-y parameter by up to 30 per cent.

Impact of Simulated Microgravity on Cytoskeleton and Viscoelastic Properties of Endothelial Cell

NASA Astrophysics Data System (ADS)

Janmaleki, M.; Pachenari, M.; Seyedpour, S. M.; Shahghadami, R.; Sanati-Nezhad, A.

2016-09-01

This study focused on the effects of simulated microgravity (s-μg) on mechanical properties, major cytoskeleton biopolymers, and morphology of endothelial cells (ECs). The structural and functional integrity of ECs are vital to regulate vascular homeostasis and prevent atherosclerosis. Furthermore, these highly gravity sensitive cells play a key role in pathogenesis of many diseases. In this research, impacts of s-μg on mechanical behavior of human umbilical vein endothelial cells were investigated by utilizing a three-dimensional random positioning machine (3D-RPM). Results revealed a considerable drop in cell stiffness and viscosity after 24 hrs of being subjected to weightlessness. Cortical rigidity experienced relatively immediate and significant decline comparing to the stiffness of whole cell body. The cells became rounded in morphology while western blot analysis showed reduction of the main cytoskeletal components. Moreover, fluorescence staining confirmed disorganization of both actin filaments and microtubules (MTs). The results were compared statistically among test and control groups and it was concluded that s-μg led to a significant alteration in mechanical behavior of ECs due to remodeling of cell cytoskeleton.

Effects of non-adiabatic walls on shock/boundary-layer interaction using direct numerical simulations

NASA Astrophysics Data System (ADS)

Volpiani, Pedro S.; Bernardini, Matteo; Larsson, Johan

2017-11-01

The influence of wall thermal conditions on the properties of an impinging shock wave interacting with a turbulent supersonic boundary layer is a research topic that still remains underexplored. In the present study, direct numerical simulations (DNS) are employed to investigate the flow properties of a shock wave interacting with a turbulent boundary layer at free-stream Mach number M∞ = 2.28 with distinct wall thermal conditions and shock strengths. Instantaneous and mean flow fields, wall quantities and the low-frequency unsteadiness are analyzed. While heating contributes to increase the extent of the interaction zone, wall cooling turns out to be a good candidate for flow control. The distribution of the Stanton number shows a good agreement with prior experimental studies and confirms the strong heat transfer and complex pattern within the interaction region. Numerical results indicate that the changes in the interaction length are mainly linked to the incoming boundary layer as suggested in previous studies (Souverein et al., 2013 and Jaunet et al., 2014). This work was supported by the Air Force Office of Scientific Research, Grant FA95501610385.

Selecting Magnet Laminations Recipes Using the Meth-od of Sim-u-la-ted Annealing

NASA Astrophysics Data System (ADS)

Russell, A. D.; Baiod, R.; Brown, B. C.; Harding, D. J.; Martin, P. S.

1997-05-01

The Fermilab Main Injector project is building 344 dipoles using more than 7000 tons of steel. Budget and logistical constraints required that steel production, lamination stamping and magnet fabrication proceed in parallel. There were significant run-to-run variations in the magnetic properties of the steel (Martin, P.S., et al., Variations in the Steel Properties and the Excitation Characteristics of FMI Dipoles, this conference). The large lamination size (>0.5 m coil opening) resulted in variations of gap height due to differences in stress relief in the steel after stamping. To minimize magnet-to-magnet strength and field shape variations the laminations were shuffled based on the available magnetic and mechanical data and assigned to magnets using a computer program based on the method of simulated annealing. The lamination sets selected by the program have produced magnets which easily satisfy the design requirements. Variations of the average magnet gap are an order of magnitude smaller than the variations in lamination gaps. This paper discusses observed gap variations, the program structure and the strength uniformity results.

Fluid flow dynamics in MAS systems

NASA Astrophysics Data System (ADS)

Wilhelm, Dirk; Purea, Armin; Engelke, Frank

2015-08-01

The turbine system and the radial bearing of a high performance magic angle spinning (MAS) probe with 1.3 mm-rotor diameter has been analyzed for spinning rates up to 67 kHz. We focused mainly on the fluid flow properties of the MAS system. Therefore, computational fluid dynamics (CFD) simulations and fluid measurements of the turbine and the radial bearings have been performed. CFD simulation and measurement results of the 1.3 mm-MAS rotor system show relatively low efficiency (about 25%) compared to standard turbo machines outside the realm of MAS. However, in particular, MAS turbines are mainly optimized for speed and stability instead of efficiency. We have compared MAS systems for rotor diameter of 1.3-7 mm converted to dimensionless values with classical turbomachinery systems showing that the operation parameters (rotor diameter, inlet mass flow, spinning rate) are in the favorable range. This dimensionless analysis also supports radial turbines for low speed MAS probes and diagonal turbines for high speed MAS probes. Consequently, a change from Pelton type MAS turbines to diagonal turbines might be worth considering for high speed applications. CFD simulations of the radial bearings have been compared with basic theoretical values proposing considerably smaller frictional loss values. The discrepancies might be due to the simple linear flow profile employed for the theoretical model. Frictional losses generated inside the radial bearings result in undesired heat-up of the rotor. The rotor surface temperature distribution computed by CFD simulations show a large temperature gradient over the rotor.

Predicting Pattern Tooling and Casting Dimensions for Investment Casting, Phase III

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

Sabau, Adrian S

2008-04-01

Efforts during Phase III focused mainly on the shell-alloy systems. A high melting point alloy, 17-4PH stainless steel, was considered. The experimental part of the program was conducted at ORNL and commercial foundries, where wax patterns were injected, molds were invested, and alloys were poured. Shell molds made of fused-silica and alumino-silicates were considered. A literature review was conducted on thermophysical and thermomechanical properties alumino-silicates. Material property data, which were not available from material suppliers, was obtained. For all the properties of 17-4PH stainless steel, the experimental data available in the literature did not cover the entire temperature range necessarymore » for process simulation. Thus, some material properties were evaluated using ProCAST, based on CompuTherm database. A comparison between the predicted material property data and measured property data was made. It was found that most material properties were accurately predicted only over several temperature ranges. No experimental data for plastic modulus were found. Thus, several assumptions were made and ProCAST recommendations were followed in order to obtain a complete set of mechanical property data at high temperatures. Thermal expansion measurements for the 17-4PH alloy were conducted during heating and cooling. As a function of temperature, the thermal expansion for both the alloy and shell mold materials showed different evolution on heating and cooling. Numerical simulations were performed using ProCAST for the investment casting of 17-4PH stainless steel parts in fused silica molds using the thermal expansion obtained on heating and another one with thermal expansion obtained on cooling. Since the fused silica shells had the lowest thermal expansion properties in the industry, the dewaxing phase, including the coupling between wax-shell systems, was neglected. The shell mold was considered to be a pure elastic material. The alloy dimensions were obtained from numerical simulations. For 17-4PH stainless steel parts, the alloy shrinkage factors were over-predicted, as compared with experimental data. Additional R&D focus was placed on obtaining material property data for filled waxes, waxes that are common in the industry. For the first time in the investment casting industry, the thermo-mechanical properties of unfilled and filled waxes were measured. Test specimens of three waxes were injected at commercial foundries. Rheometry measurement of filled waxes was conducted at ORNL. The analysis of the rheometry data to obtain viscoelastic properties was not completed due to the reduction in the budget of the project (approximately 50% funds were received).« less

The Effect of Water Molecules on Mechanical Properties of Bamboo Microfibrils

NASA Astrophysics Data System (ADS)

Rahbar, Nima

Bamboo fibers have higher strength-to-weight ratios than steel and concrete. The unique properties of bamboo fibers come from their natural composite structures that comprise mainly cellulose nanofibrils in a matrix of intertwined hemicellulose and lignin called lignin-carbohydrate complex (LCC). Here, we have utilized atomistic simulations to investigate the mechanical properties and mechanisms of interactions between these materials, in the presence of water molecules. Our results suggest that hemicellulose exhibits better mechanical properties and lignin shows greater tendency to adhere to cellulose nanofibrils. Consequently, the role of hemicellulose found to be enhancing the mechanical properties and lignin found to be providing the strength of bamboo fibers. The abundance of Hbonds in hemicellulose chains is responsible for improving the mechanical behavior of LCC. The strong van der Waals forces between lignin molecules and cellulose nanofibrils is responsible for higher adhesion energy between LCC/cellulose nanofibrils. We also found out that the amorphous regions of cellulose nanofibrils is the weakest interface in bamboo Microfibrils. In presence of water, the elastic modulus of lignin increases at low water content (less than 10 NSF CAREER Grant No. 1261284.

Molecular dynamics simulation studies of tailored nanostructured polymers

NASA Astrophysics Data System (ADS)

Liu, Lixin

With recent advancements in the synthesis and characterization of polymeric materials, scientists are able to create multi-scale novel polymers with various cases of chemical functionalities, diversified topologies, as well as cross-linking networks. Due to those remarkable achievements, there are a broad range of possible applications of smart polymers in catalysis, in environmental remediation, and especially in drug-delivery. Because of rising interest in developing therapeutic drug binding to specific treating target, polymer chemists are in particular interests in design and engineering the drug delivery materials to be not only bio-compatible, but also to be capable of self-assembly at various in-vivo physiological stimulus. Both experimental and theoretical work indicate that the thermodynamic properties relating to the hydrophobic effect play an important role in determining self-assembly process. At the same time, computational simulation and modeling are powerful instruments to contribute to microscopic thermodynamics' understanding toward self-assembly phenomenon. Along with statistical approaches, constructing empirical model based on simulation results would also help predict for further development of tailored nano-structured materials. My Research mainly focused on investigating physical and chemical characteristics of polymer materials through molecular dynamics simulation and probing the fundamental thermodynamic driving force of self-assembly behavior. We tried to surmount technological obstacles in computational chemistry and build an efficient scheme to identify the physical and chemical Feature of molecules, to reproduce underlying properties, to understand the origin of thermodynamic signatures, and to speed up current trial and error process in screening new materials.

Merger types forming the Virgo cluster in recent gigayears

NASA Astrophysics Data System (ADS)

Olchanski, M.; Sorce, J. G.

2018-06-01

Context. As our closest cluster-neighbor, the Virgo cluster of galaxies is intensely studied by observers to unravel the mysteries of galaxy evolution within clusters. At this stage, cosmological numerical simulations of the cluster are useful to efficiently test theories and calibrate models. However, it is not trivial to select the perfect simulacrum of the Virgo cluster to fairly compare in detail its observed and simulated galaxy populations that are affected by the type and history of the cluster. Aims: Determining precisely the properties of Virgo for a later selection of simulated clusters becomes essential. It is still not clear how to access some of these properties, such as the past history of the Virgo cluster from current observations. Therefore, directly producing effective simulacra of the Virgo cluster is inevitable. Methods: Efficient simulacra of the Virgo cluster can be obtained via simulations that resemble the local Universe down to the cluster scale. In such simulations, Virgo-like halos form in the proper local environment and permit assessing the most probable formation history of the cluster. Studies based on these simulations have already revealed that the Virgo cluster has had a quiet merging history over the last seven gigayears and that the cluster accretes matter along a preferential direction. Results: This paper reveals that in addition such Virgo halos have had on average only one merger larger than about a tenth of their mass at redshift zero within the last four gigayears. This second branch (by opposition to main branch) formed in a given sub-region and merged recently (within the last gigayear). These properties are not shared with a set of random halos within the same mass range. Conclusions: This study extends the validity of the scheme used to produce the Virgo simulacra down to the largest sub-halos of the Virgo cluster. It opens up great prospects for detailed comparisons with observations, including substructures and markers of past history, to be conducted with a large sample of high resolution "Virgos" and including baryons, in the near future.

Modelling fully-coupled Thermo-Hydro-Mechanical (THM) processes in fractured reservoirs using GOLEM: a massively parallel open-source simulator

NASA Astrophysics Data System (ADS)

Jacquey, Antoine; Cacace, Mauro

2017-04-01

Utilization of the underground for energy-related purposes have received increasing attention in the last decades as a source for carbon-free energy and for safe storage solutions. Understanding the key processes controlling fluid and heat flow around geological discontinuities such as faults and fractures as well as their mechanical behaviours is therefore of interest in order to design safe and sustainable reservoir operations. These processes occur in a naturally complex geological setting, comprising natural or engineered discrete heterogeneities as faults and fractures, span a relatively large spectrum of temporal and spatial scales and they interact in a highly non-linear fashion. In this regard, numerical simulators have become necessary in geological studies to model coupled processes and complex geological geometries. In this study, we present a new simulator GOLEM, using multiphysics coupling to characterize geological reservoirs. In particular, special attention is given to discrete geological features such as faults and fractures. GOLEM is based on the Multiphysics Object-Oriented Simulation Environment (MOOSE). The MOOSE framework provides a powerful and flexible platform to solve multiphysics problems implicitly and in a tightly coupled manner on unstructured meshes which is of interest for the considered non-linear context. Governing equations in 3D for fluid flow, heat transfer (conductive and advective), saline transport as well as deformation (elastic and plastic) have been implemented into the GOLEM application. Coupling between rock deformation and fluid and heat flow is considered using theories of poroelasticity and thermoelasticity. Furthermore, considering material properties such as density and viscosity and transport properties such as porosity as dependent on the state variables (based on the International Association for the Properties of Water and Steam models) increase the coupling complexity of the problem. The GOLEM application aims therefore at integrating more physical processes observed in the field or in the laboratory to simulate more realistic scenarios. The use of high-level nonlinear solver technology allow us to tackle these complex multiphysics problems in three dimensions. Basic concepts behing the GOLEM simulator will be presented in this study as well as a few application examples to illustrate its main features.

The development of the rhizosphere: simulation of root exudation for two contrasting exudates: citrate and mucilage

NASA Astrophysics Data System (ADS)

Sheng, Cheng; Bol, Roland; Vetterlein, Doris; Vanderborght, Jan; Schnepf, Andrea

2017-04-01

Different types of root exudates and their effect on soil/rhizosphere properties have received a lot of attention. Since their influence of rhizosphere properties and processes depends on their concentration in the soil, the assessment of the spatial-temporal exudate concentration distribution around roots is of key importance for understanding the functioning of the rhizosphere. Different root systems have different root architectures. Different types of root exudates diffuse in the rhizosphere with different diffusion coefficient. Both of them are responsible for the dynamics of exudate concentration distribution in the rhizosphere. Hence, simulations of root exudation involving four kinds of plant root systems (Vicia faba, Lupinus albus, Triticum aestivum and Zea mays) and two kinds of root exudates (citrate and mucilage) were conducted. We consider a simplified root architecture where each root is represented by a straight line. Assuming that root tips move at a constant velocity and that mucilage transport is linear, concentration distributions can be obtained from a convolution of the analytical solution of the transport equation in a stationary flow field for an instantaneous point source injection with the spatial-temporal distribution of the source strength. By coupling the analytical equation with a root growth model that delivers the spatial-temporal source term, we simulated exudate concentration distributions for citrate and mucilage with MATLAB. From the simulation results, we inferred the following information about the rhizosphere: (a) the dynamics of the root architecture development is the main effect of exudate distribution in the root zone; (b) a steady rhizosphere with constant width is more likely to develop for individual roots when the diffusion coefficient is small. The simulations suggest that rhizosphere development depends in the following way on the root and exudate properties: the dynamics of the root architecture result in various development patterns of the rhizosphere. Meanwhile, Results improve our understanding of the impact of the spatial and temporal heterogeneity of exudate input on rhizosphere development for different root system types and substances. In future work, we will use the simulation tool to infer critical parameters that determine the spatial-temporal extent of the rhizosphere from experimental data.

Teaching and learning the Hodgkin-Huxley model based on software developed in NEURON's programming language hoc.

PubMed

Hernández, Oscar E; Zurek, Eduardo E

2013-05-15

We present a software tool called SENB, which allows the geometric and biophysical neuronal properties in a simple computational model of a Hodgkin-Huxley (HH) axon to be changed. The aim of this work is to develop a didactic and easy-to-use computational tool in the NEURON simulation environment, which allows graphical visualization of both the passive and active conduction parameters and the geometric characteristics of a cylindrical axon with HH properties. The SENB software offers several advantages for teaching and learning electrophysiology. First, SENB offers ease and flexibility in determining the number of stimuli. Second, SENB allows immediate and simultaneous visualization, in the same window and time frame, of the evolution of the electrophysiological variables. Third, SENB calculates parameters such as time and space constants, stimuli frequency, cellular area and volume, sodium and potassium equilibrium potentials, and propagation velocity of the action potentials. Furthermore, it allows the user to see all this information immediately in the main window. Finally, with just one click SENB can save an image of the main window as evidence. The SENB software is didactic and versatile, and can be used to improve and facilitate the teaching and learning of the underlying mechanisms in the electrical activity of an axon using the biophysical properties of the squid giant axon.

The ν process in the innermost supernova ejecta

NASA Astrophysics Data System (ADS)

Sieverding, Andre; Martínez Pinedo, Gabriel; Langanke, Karlheinz; Harris, J. Austin; Hix, W. Raphael

2018-01-01

The neutrino-induced nucleosynthesis (ν process) in supernova explosions of massive stars of solar metallicity with initial main sequence masses between 13 and 30 M⊙ has been studied with an analytic explosion model using a new extensive set of neutrino-nucleus cross-sections and spectral properties that agree with modern supernova simulations. The production factors for the nuclei 7Li, 11B, 19F, 138La and 180Ta, are still significantly enhanced but do not reproduce the full solar abundances. We study the possible contribution of the innermost supernova eject to the production of the light elements 7Li and 11B with tracer particles based on a 2D supernova simulation of a 12 M⊙ progenitor and conclude, that a contribution exists but is negligible for the total yield for this explosion model.

On the zero-crossing of the three-gluon Green's function from lattice simulations

NASA Astrophysics Data System (ADS)

Athenodorou, Andreas; Boucaud, Philippe; de Soto, Feliciano; Rodríguez-Quintero, José; Zafeiropoulos, Savvas

2018-03-01

We report on some efforts recently made in order to gain a better understanding of some IR properties of the 3-point gluon Green's function by exploiting results from large-volume quenched lattice simulations. These lattice results have been obtained by using both tree-level Symanzik and the standard Wilson action, in the aim of assessing the possible impact of effects presumably resulting from a particular choice for the discretization of the action. The main resulting feature is the existence of a negative log-aritmic divergence at zero-momentum, which pulls the 3-gluon form factors down at low momenta and, consequently, yields a zero-crossing at a given deep IR momentum. The results can be correctly explained by analyzing the relevant Dyson-Schwinger equations and appropriate truncation schemes.

Cloud-Top Entrainment in Stratocumulus Clouds

NASA Astrophysics Data System (ADS)

Mellado, Juan Pedro

2017-01-01

Cloud entrainment, the mixing between cloudy and clear air at the boundary of clouds, constitutes one paradigm for the relevance of small scales in the Earth system: By regulating cloud lifetimes, meter- and submeter-scale processes at cloud boundaries can influence planetary-scale properties. Understanding cloud entrainment is difficult given the complexity and diversity of the associated phenomena, which include turbulence entrainment within a stratified medium, convective instabilities driven by radiative and evaporative cooling, shear instabilities, and cloud microphysics. Obtaining accurate data at the required small scales is also challenging, for both simulations and measurements. During the past few decades, however, high-resolution simulations and measurements have greatly advanced our understanding of the main mechanisms controlling cloud entrainment. This article reviews some of these advances, focusing on stratocumulus clouds, and indicates remaining challenges.

The Simulation of Temperature Field Based on 3D Modeling and Its Comparison versus Measured Temperature Distribution of Daqing Oilfield, NE China

NASA Astrophysics Data System (ADS)

Shi, Y.; Jiang, G.; Hu, S.

2017-12-01

Daqing, as the largest oil field of China with more than 50 years of exploration and production history for oil and gas, its geothermal energy utilization was started in 2000, with a main focus on district heating and direct use. In our ongoing study, data from multiple sources are collected, including BHT, DST, steady state temperature measurements in deep wells and thermophysical properties of formations. Based on these measurements, an elaborate investigation of the temperature field of Daqing Oilfield is made. Moreover, through exploration for oil and gas, subsurface geometry, depth, thickness and properties of the stratigraphic layers have been extensively delineated by well logs and seismic profiles. A 3D model of the study area is developed incorporating the information of structure, stratigraphy, basal heat flow, and petrophysical and thermophysical properties of strata. Based on the model, a simulation of the temperature field of Daqing Oilfield is generated. A purely conductive regime is presumed, as demonstrated by measured temperature log in deep wells. Wells W1, W2 and SK2 are used as key wells for model calibration. Among them, SK2, as part of the International Continental Deep Drilling Program, has a designed depth of 6400m, the steady state temperature measurement in the borehole has reached the depth of 4000m. The results of temperature distribution generated from simulation and investigation are compared, in order to evaluate the potential of applying the method to other sedimentary basins with limited borehole temperature measurements but available structural, stratigraphic and thermal regime information.

Passive monitoring using a combination of focused and phased array radiometry: a simulation study.

PubMed

Farantatos, Panagiotis; Karanasiou, Irene S; Uzunoglu, Nikolaos

2011-01-01

Aim of this simulation study is to use the focusing properties of a conductive ellipsoidal reflector in conjunction with directive phased microwave antenna configurations in order to achieve brain passive monitoring with microwave radiometry. One of the main modules of the proposed setup which ensures the necessary beamforming and focusing on the body and brain areas of interest is a symmetrical axis ellipsoidal conductive wall cavity. The proposed system operates in an entirely non-invasive contactless manner providing temperature and/or conductivity variations monitoring and is designed to also provide hyperthermia treatment. In the present paper, the effect of the use of patch antennas as receiving antennas on the system's focusing properties and specifically the use of phased array setups to achieve scanning of the areas under measurement is investigated. Extensive simulations to compute the electric field distributions inside the whole ellipsoidal reflector and inside two types of human head models were carried out using single and two element microstrip patch antennas. The results show that clear focusing (creation of "hot spots") inside the head models is achieved at 1.53GHz. In the case of the two element antennas, the "hot spot" performs a linear scan around the brain area of interest while the phase difference of the two microstrip patch antennas significantly affects the way the scanning inside the head model is achieved. In the near future, phased array antennas with multiband and more elements will be used in order to enhance the system scanning properties toward the acquisition of tomography images without the need of subject movement.

Impact of ionic current variability on human ventricular cellular electrophysiology.

PubMed

Romero, Lucía; Pueyo, Esther; Fink, Martin; Rodríguez, Blanca

2009-10-01

Abnormalities in repolarization and its rate dependence are known to be related to increased proarrhythmic risk. A number of repolarization-related electrophysiological properties are commonly used as preclinical biomarkers of arrhythmic risk. However, the variability and complexity of repolarization mechanisms make the use of cellular biomarkers to predict arrhythmic risk preclinically challenging. Our goal is to investigate the role of ionic current properties and their variability in modulating cellular biomarkers of arrhythmic risk to improve risk stratification and identification in humans. A systematic investigation into the sensitivity of the main preclinical biomarkers of arrhythmic risk to changes in ionic current conductances and kinetics was performed using computer simulations. Four stimulation protocols were applied to the ten Tusscher and Panfilov human ventricular model to quantify the impact of +/-15 and +/-30% variations in key model parameters on action potential (AP) properties, Ca(2+) and Na(+) dynamics, and their rate dependence. Simulations show that, in humans, AP duration is moderately sensitive to changes in all repolarization current conductances and in L-type Ca(2+) current (I(CaL)) and slow component of the delayed rectifier current (I(Ks)) inactivation kinetics. AP triangulation, however, is strongly dependent only on inward rectifier K(+) current (I(K1)) and delayed rectifier current (I(Kr)) conductances. Furthermore, AP rate dependence (i.e., AP duration rate adaptation and restitution properties) and intracellular Ca(2+) and Na(+) levels are highly sensitive to both I(CaL) and Na(+)/K(+) pump current (I(NaK)) properties. This study provides quantitative insights into the sensitivity of preclinical biomarkers of arrhythmic risk to variations in ionic current properties in humans. The results show the importance of sensitivity analysis as a powerful method for the in-depth validation of mathematical models in cardiac electrophysiology.

Generating Inviscid and Viscous Fluid-Flow Simulations over an Aircraft Surface Using a Fluid-Flow Mesh

NASA Technical Reports Server (NTRS)

Rodriguez, David L. (Inventor); Sturdza, Peter (Inventor)

2013-01-01

Fluid-flow simulation over a computer-generated aircraft surface is generated using inviscid and viscous simulations. A fluid-flow mesh of fluid cells is obtained. At least one inviscid fluid property for the fluid cells is determined using an inviscid fluid simulation that does not simulate fluid viscous effects. A set of intersecting fluid cells that intersects the aircraft surface are identified. One surface mesh polygon of the surface mesh is identified for each intersecting fluid cell. A boundary-layer prediction point for each identified surface mesh polygon is determined. At least one boundary-layer fluid property for each boundary-layer prediction point is determined using the at least one inviscid fluid property of the corresponding intersecting fluid cell and a boundary-layer simulation that simulates fluid viscous effects. At least one updated fluid property for at least one fluid cell is determined using the at least one boundary-layer fluid property and the inviscid fluid simulation.

Modeling and Simulation of a Laser Deposition Process

DTIC Science & Technology

2007-09-04

LAMP system, the diode laser is used. Material of both powder and substrates is Ti - 6Al - 4V , which is widely used in the aerospace industry. Melt Pool...The laser emits at 808 nm and operates in the continuous wave (CW) mode. The substrates have dimensions of 2.5×2.5×0.4 in. The Ti - 6Al - 4V samples were...irradiated using a laser beam with a beam spot diameter of 2.5 mm. Table 1. Material properties for Ti - 6Al - 4V and main process parameters

Existence and stability of periodic solution of a Lotka-Volterra predator-prey model with state dependent impulsive effects

NASA Astrophysics Data System (ADS)

Nie, Linfei; Peng, Jigen; Teng, Zhidong; Hu, Lin

2009-02-01

According to biological and chemical control strategy for pest, we investigate the dynamic behavior of a Lotka-Volterra predator-prey state-dependent impulsive system by releasing natural enemies and spraying pesticide at different thresholds. By using Poincaré map and the properties of the Lambert W function, we prove that the sufficient conditions for the existence and stability of semi-trivial solution and positive periodic solution. Numerical simulations are carried out to illustrate the feasibility of our main results.

Titan's organic chemistry

NASA Technical Reports Server (NTRS)

Sagan, C.; Thompson, W. R.; Khare, B. N.

1985-01-01

Voyager discovered nine simple organic molecules in the atmosphere of Titan. Complex organic solids, called tholins, produced by irradiation of the simulated Titanian atmosphere, are consistent with measured properties of Titan from ultraviolet to microwave frequencies and are the likely main constituents of the observed red aerosols. The tholins contain many of the organic building blocks central to life on earth. At least 100-m, and possibly kms thicknesses of complex organics have been produced on Titan during the age of the solar system, and may exist today as submarine deposits beneath an extensive ocean of simple hydrocarbons.

Cortical bone drilling: An experimental and numerical study.

PubMed

Alam, Khurshid; Bahadur, Issam M; Ahmed, Naseer

2014-12-16

Bone drilling is a common surgical procedure in orthopedics, dental and neurosurgeries. In conventional bone drilling process, the surgeon exerts a considerable amount of pressure to penetrate the drill into the bone tissue. Controlled penetration of drill in the bone is necessary for safe and efficient drilling. Development of a validated Finite Element (FE) model of cortical bone drilling. Drilling experiments were conducted on bovine cortical bone. The FE model of the bone drilling was based on mechanical properties obtained from literature data and additionally conducted microindentation tests on the cortical bone. The magnitude of stress in bone was found to decrease exponentially away from the lips of the drill in simulations. Feed rate was found to be the main influential factor affecting the force and torque in the numerical simulations and experiments. The drilling thrust force and torque were found to be unaffected by the drilling speed in numerical simulations. Simulated forces and torques were compared with experimental results for similar drilling conditions and were found in good agreement.CONCLUSIONS: FE schemes may be successfully applied to model complex kinematics of bone drilling process.

Atomistic minimal model for estimating profile of electrodeposited nanopatterns

NASA Astrophysics Data System (ADS)

Asgharpour Hassankiadeh, Somayeh; Sadeghi, Ali

2018-06-01

We develop a computationally efficient and methodologically simple approach to realize molecular dynamics simulations of electrodeposition. Our minimal model takes into account the nontrivial electric field due a sharp electrode tip to perform simulations of the controllable coating of a thin layer on a surface with an atomic precision. On the atomic scale a highly site-selective electrodeposition of ions and charged particles by means of the sharp tip of a scanning probe microscope is possible. A better understanding of the microscopic process, obtained mainly from atomistic simulations, helps us to enhance the quality of this nanopatterning technique and to make it applicable in fabrication of nanowires and nanocontacts. In the limit of screened inter-particle interactions, it is feasible to run very fast simulations of the electrodeposition process within the framework of the proposed model and thus to investigate how the shape of the overlayer depends on the tip-sample geometry and dielectric properties, electrolyte viscosity, etc. Our calculation results reveal that the sharpness of the profile of a nano-scale deposited overlayer is dictated by the normal-to-sample surface component of the electric field underneath the tip.

Monte Carlo method for photon heating using temperature-dependent optical properties.

PubMed

Slade, Adam Broadbent; Aguilar, Guillermo

2015-02-01

The Monte Carlo method for photon transport is often used to predict the volumetric heating that an optical source will induce inside a tissue or material. This method relies on constant (with respect to temperature) optical properties, specifically the coefficients of scattering and absorption. In reality, optical coefficients are typically temperature-dependent, leading to error in simulation results. The purpose of this study is to develop a method that can incorporate variable properties and accurately simulate systems where the temperature will greatly vary, such as in the case of laser-thawing of frozen tissues. A numerical simulation was developed that utilizes the Monte Carlo method for photon transport to simulate the thermal response of a system that allows temperature-dependent optical and thermal properties. This was done by combining traditional Monte Carlo photon transport with a heat transfer simulation to provide a feedback loop that selects local properties based on current temperatures, for each moment in time. Additionally, photon steps are segmented to accurately obtain path lengths within a homogenous (but not isothermal) material. Validation of the simulation was done using comparisons to established Monte Carlo simulations using constant properties, and a comparison to the Beer-Lambert law for temperature-variable properties. The simulation is able to accurately predict the thermal response of a system whose properties can vary with temperature. The difference in results between variable-property and constant property methods for the representative system of laser-heated silicon can become larger than 100K. This simulation will return more accurate results of optical irradiation absorption in a material which undergoes a large change in temperature. This increased accuracy in simulated results leads to better thermal predictions in living tissues and can provide enhanced planning and improved experimental and procedural outcomes. Copyright © 2014 Elsevier Ireland Ltd. All rights reserved.

A Semi-implicit Method for Time Accurate Simulation of Compressible Flow

NASA Astrophysics Data System (ADS)

Wall, Clifton; Pierce, Charles D.; Moin, Parviz

2001-11-01

A semi-implicit method for time accurate simulation of compressible flow is presented. The method avoids the acoustic CFL limitation, allowing a time step restricted only by the convective velocity. Centered discretization in both time and space allows the method to achieve zero artificial attenuation of acoustic waves. The method is an extension of the standard low Mach number pressure correction method to the compressible Navier-Stokes equations, and the main feature of the method is the solution of a Helmholtz type pressure correction equation similar to that of Demirdžić et al. (Int. J. Num. Meth. Fluids, Vol. 16, pp. 1029-1050, 1993). The method is attractive for simulation of acoustic combustion instabilities in practical combustors. In these flows, the Mach number is low; therefore the time step allowed by the convective CFL limitation is significantly larger than that allowed by the acoustic CFL limitation, resulting in significant efficiency gains. Also, the method's property of zero artificial attenuation of acoustic waves is important for accurate simulation of the interaction between acoustic waves and the combustion process. The method has been implemented in a large eddy simulation code, and results from several test cases will be presented.

Exact and approximate stochastic simulation of intracellular calcium dynamics.

PubMed

Wieder, Nicolas; Fink, Rainer H A; Wegner, Frederic von

2011-01-01

In simulations of chemical systems, the main task is to find an exact or approximate solution of the chemical master equation (CME) that satisfies certain constraints with respect to computation time and accuracy. While Brownian motion simulations of single molecules are often too time consuming to represent the mesoscopic level, the classical Gillespie algorithm is a stochastically exact algorithm that provides satisfying results in the representation of calcium microdomains. Gillespie's algorithm can be approximated via the tau-leap method and the chemical Langevin equation (CLE). Both methods lead to a substantial acceleration in computation time and a relatively small decrease in accuracy. Elimination of the noise terms leads to the classical, deterministic reaction rate equations (RRE). For complex multiscale systems, hybrid simulations are increasingly proposed to combine the advantages of stochastic and deterministic algorithms. An often used exemplary cell type in this context are striated muscle cells (e.g., cardiac and skeletal muscle cells). The properties of these cells are well described and they express many common calcium-dependent signaling pathways. The purpose of the present paper is to provide an overview of the aforementioned simulation approaches and their mutual relationships in the spectrum ranging from stochastic to deterministic algorithms.

Heat transfer in rocket engine combustion chambers and regeneratively cooled nozzles

NASA Technical Reports Server (NTRS)

1993-01-01

A conjugate heat transfer computational fluid dynamics (CFD) model to describe regenerative cooling in the main combustion chamber and nozzle and in the injector faceplate region for a launch vehicle class liquid rocket engine was developed. An injector model for sprays which treats the fluid as a variable density, single-phase media was formulated, incorporated into a version of the FDNS code, and used to simulate the injector flow typical of that in the Space Shuttle Main Engine (SSME). Various chamber related heat transfer analyses were made to verify the predictive capability of the conjugate heat transfer analysis provided by the FDNS code. The density based version of the FDNS code with the real fluid property models developed was successful in predicting the streamtube combustion of individual injector elements.

Phase-transition oscillations induced by a strongly focused laser beam

NASA Astrophysics Data System (ADS)

Devailly, Clémence; Crauste-Thibierge, Caroline; Petrosyan, Artyom; Ciliberto, Sergio

2015-11-01

We report the observation of a surprising phenomenon consisting in a oscillating phase transition which appears in a binary mixture when this is enlightened by a strongly focused infrared laser beam. The mixture is poly-methyl-meth-acrylate (PMMA)-3-octanone, which has an upper critical solution temperature at Tc=306.6 K and volume fraction ϕc=12.8 % [Crauste et al., arXiv:1310.6720, 2013]. We describe the dynamical properties of the oscillations, which are produced by a competition between various effects: the local accumulation of PMMA produced by the laser beam, thermophoresis, and nonlinear diffusion. We show that the main properties of this kind of oscillations can be reproduced in the Landau theory for a binary mixture in which a local driving mechanism, simulating the laser beam, is introduced.

Experimental and Theoretical Study on Supramolecular Ionic Liquid (IL)-Asphaltene Complex Interactions and Their Effects on the Flow Properties of Heavy Crude Oils.

PubMed

Hernández-Bravo, R; Miranda, A D; Martínez-Magadán, J-M; Domínguez, J M

2018-04-19

A combined study for understanding the molecular interactions of asphaltenes with molecular species such as ionic liquids (ILs) comprised experimental measurements and computational numerical simulation calculations, using density-functional theory (DFT) with dispersion corrections, molecular dynamics (MD) calculations, and experimental rheological characterization of the heavy crude oils (HCOs), before and after doping with ILs, respectively. The main results show that ILs influence the asphaltenic dimer association by forming supramolecular complexes that modify the properties of crude oils such as viscosity and interfacial tension. The IL-cation and asphaltene-π ligand molecular interactions seem to dominate the interactions between ionic liquids and asphaltenes, where ILs' high aromaticity index induces a strong interaction with the aromatic hard core of asphaltenes.

Modelling and simulating the forming of new dry automated lay-up reinforcements for primary structures

NASA Astrophysics Data System (ADS)

Bouquerel, Laure; Moulin, Nicolas; Drapier, Sylvain; Boisse, Philippe; Beraud, Jean-Marc

2017-10-01

While weight has been so far the main driver for the development of prepreg based-composites solutions for aeronautics, a new weight-cost trade-off tends to drive choices for next-generation aircrafts. As a response, Hexcel has designed a new dry reinforcement type for aircraft primary structures, which combines the benefits of automation, out-of-autoclave process cost-effectiveness, and mechanical performances competitive to prepreg solutions: HiTape® is a unidirectional (UD) dry carbon reinforcement with thermoplastic veil on each side designed for aircraft primary structures [1-3]. One privileged process route for HiTape® in high volume automated processes consists in forming initially flat dry reinforcement stacks, before resin infusion [4] or injection. Simulation of the forming step aims at predicting the geometry and mechanical properties of the formed stack (so-called preform) for process optimisation. Extensive work has been carried out on prepreg and dry woven fabrics forming behaviour and simulation, but the interest for dry non-woven reinforcements has emerged more recently. Some work has been achieved on non crimp fabrics but studies on the forming behaviour of UDs are seldom and deal with UD prepregs only. Tension and bending in the fibre direction, along with inter-ply friction have been identified as the main mechanisms controlling the HiTape® response during forming. Bending has been characterised using a modified Peirce's flexometer [5] and inter-ply friction study is under development. Anisotropic hyperelastic constitutive models have been selected to represent the assumed decoupled deformation mechanisms. Model parameters are then identified from associated experimental results. For forming simulation, a continuous approach at the macroscopic scale has been selected first, and simulation is carried out in the Zset framework [6] using proper shell finite elements.

Numerical Simulation of Hot Accretion Flows. III. Revisiting Wind Properties Using the Trajectory Approach

NASA Astrophysics Data System (ADS)

Yuan, Feng; Gan, Zhaoming; Narayan, Ramesh; Sadowski, Aleksander; Bu, Defu; Bai, Xue-Ning

2015-05-01

Previous MHD simulations have shown that wind must exist in black hole hot accretion flows. In this paper, we continue our study by investigating the detailed properties of wind and the mechanism of wind production. For this aim, we make use of a 3D general relativistic MHD simulation of hot accretion flows around a Schwarzschild black hole. To distinguish real wind from turbulent outflows, we track the trajectories of the virtual Lagrangian particles from simulation data. We find two types of real outflows, i.e., a jet and a wind. The mass flux of wind is very significant, and its radial profile can be described by {{\\dot{M}}wind}≈ {{\\dot{M}}BH}≤ft( r/20 {{r}s} \\right), with {{\\dot{M}}BH} being the mass accretion rate at the black hole horizon and rs being the Schwarzschild radius. The poloidal wind speed almost remains constant once they are produced, but the flux-weighted wind speed roughly follows {{v}p,wind}(r)≈ 0.25{{v}k}(r), with vk(r) being the Keplerian speed at radius r. The mass flux of the jet is much lower, but the speed is much higher, {{v}p,jet} ˜ (0.3-0.4)c. Consequently, both the energy and momentum fluxes of the wind are much larger than those of the jet. The wind is produced and accelerated primarily by the combination of centrifugal force and magnetic pressure gradient, while the jet is mainly accelerated by the magnetic pressure gradient. Finally, we find that the wind production efficiency {{ɛ }wind}\\equiv {{\\dot{E}}wind}/{{\\dot{M}}BH}{{c}2}˜ 1/1000 is in good agreement with the value required from large-scale galaxy simulations with active galactic nucleus feedback.

ADP/ATP mitochondrial carrier MD simulations to shed light on the structural-dynamical events that, after an additional mutation, restore the function in a pathological single mutant.

PubMed

Di Marino, Daniele; Oteri, Francesco; Morozzo Della Rocca, Blasco; Chillemi, Giovanni; Falconi, Mattia

2010-12-01

Molecular dynamics simulations of the wild type bovine ADP/ATP mitochondrial carrier, and of the single Ala113Pro and double Ala113Pro/Val180Met mutants, embedded in a lipid bilayer, have been carried out for 30ns to shed light on the structural-dynamical changes induced by the Val180Met mutation restoring the carrier function in the Ala113Pro pathologic mutant. Principal component analysis indicates that, for the three systems, the protein dynamics is mainly characterized by the motion of the matrix loops and of the odd-numbered helices having a conserved proline in their central region. Analysis of the motions shows a different behaviour of single pathological mutant with respect of the other two systems. The single mutation induces a regularization and rigidity of the H3 helix, lost upon the introduction of the second mutation. This is directly correlated to the salt bridge distribution involving residues Arg79, Asp134 and Arg234, hypothesized to interact with the substrate. In fact, in the wild type simulation two stable inter-helices salt bridges, crucial for substrate binding, are present almost over all the simulation time. In line with the impaired ADP transport, one salt interaction is lost in the single mutant trajectory but reappears in the double mutant simulation, where a salt bridge network matching the wild type is restored. Other important structural-dynamical properties, such as the trans-membrane helices mobility, analyzed via the principal component analysis, are similar for the wild type and double mutant while are different for the single mutant, providing a mechanistic explanation for their different functional properties. Copyright © 2010 Elsevier Inc. All rights reserved.

Biotrickling filter modeling for styrene abatement. Part 2: Simulating a two-phase partitioning bioreactor.

PubMed

San-Valero, Pau; Dorado, Antonio D; Quijano, Guillermo; Álvarez-Hornos, F Javier; Gabaldón, Carmen

2018-01-01

A dynamic model describing styrene abatement was developed for a two-phase partitioning bioreactor operated as a biotrickling filter (TPPB-BTF). The model was built as a coupled set of two different systems of partial differential equations depending on whether an irrigation or a non-irrigation period was simulated. The maximum growth rate was previously calibrated from a conventional BTF treating styrene (Part 1). The model was extended to simulate the TPPB-BTF based on the hypothesis that the main change associated with the non-aqueous phase is the modification of the pollutant properties in the liquid phase. The three phases considered were gas, a water-silicone liquid mixture, and biofilm. The selected calibration parameters were related to the physical properties of styrene: Henry's law constant, diffusivity, and the gas-liquid mass transfer coefficient. A sensitivity analysis revealed that Henry's law constant was the most sensitive parameter. The model was successfully calibrated with a goodness of fit of 0.94. It satisfactorily simulated the performance of the TPPB-BTF at styrene loads ranging from 13 to 77 g C m -3 h -1 and empty bed residence times of 30-15 s with the mass transfer enhanced by a factor of 1.6. The model was validated with data obtained in a TPPB-BTF removing styrene continuously. The experimental outlet emissions associated to oscillating inlet concentrations were satisfactorily predicted by using the calibrated parameters. Model simulations demonstrated the potential improvement of the mass-transfer performance of a conventional BTF degrading styrene by adding silicone oil. Copyright © 2017 Elsevier Ltd. All rights reserved.

On the Statistical Properties of the Lower Main Sequence

NASA Astrophysics Data System (ADS)

Angelou, George C.; Bellinger, Earl P.; Hekker, Saskia; Basu, Sarbani

2017-04-01

Astronomy is in an era where all-sky surveys are mapping the Galaxy. The plethora of photometric, spectroscopic, asteroseismic, and astrometric data allows us to characterize the comprising stars in detail. Here we quantify to what extent precise stellar observations reveal information about the properties of a star, including properties that are unobserved, or even unobservable. We analyze the diagnostic potential of classical and asteroseismic observations for inferring stellar parameters such as age, mass, and radius from evolutionary tracks of solar-like oscillators on the lower main sequence. We perform rank correlation tests in order to determine the capacity of each observable quantity to probe structural components of stars and infer their evolutionary histories. We also analyze the principal components of classic and asteroseismic observables to highlight the degree of redundancy present in the measured quantities and demonstrate the extent to which information of the model parameters can be extracted. We perform multiple regression using combinations of observable quantities in a grid of evolutionary simulations and appraise the predictive utility of each combination in determining the properties of stars. We identify the combinations that are useful and provide limits to where each type of observable quantity can reveal information about a star. We investigate the accuracy with which targets in the upcoming TESS and PLATO missions can be characterized. We demonstrate that the combination of observations from GAIA and PLATO will allow us to tightly constrain stellar masses, ages, and radii with machine learning for the purposes of Galactic and planetary studies.

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

Fath, L., E-mail: lukas.fath@kit.edu; Hochbruck, M., E-mail: marlis.hochbruck@kit.edu; Singh, C.V., E-mail: chandraveer.singh@utoronto.ca

Classical integration methods for molecular dynamics are inherently limited due to resonance phenomena occurring at certain time-step sizes. The mollified impulse method can partially avoid this problem by using appropriate filters based on averaging or projection techniques. However, existing filters are computationally expensive and tedious in implementation since they require either analytical Hessians or they need to solve nonlinear systems from constraints. In this work we follow a different approach based on corotation for the construction of a new filter for (flexible) biomolecular simulations. The main advantages of the proposed filter are its excellent stability properties and ease of implementationmore » in standard softwares without Hessians or solving constraint systems. By simulating multiple realistic examples such as peptide, protein, ice equilibrium and ice–ice friction, the new filter is shown to speed up the computations of long-range interactions by approximately 20%. The proposed filtered integrators allow step sizes as large as 10 fs while keeping the energy drift less than 1% on a 50 ps simulation.« less

Cookbook Recipe to Simulate Seawater Intrusion with Standard MODFLOW

NASA Astrophysics Data System (ADS)

Schaars, F.; Bakker, M.

2012-12-01

We developed a cookbook recipe to simulate steady interface flow in multi-layer coastal aquifers with regular groundwater codes such as standard MODFLOW. The main step in the recipe is a simple transformation of the hydraulic conductivities and thicknesses of the aquifers. Standard groundwater codes may be applied to compute the head distribution in the aquifer using the transformed parameters. For example, for flow in a single unconfined aquifer, the hydraulic conductivity needs to be multiplied with 41 and the base of the aquifer needs to be set to mean sea level (for a relative seawater density of 1.025). Once the head distribution is obtained, the Ghijben-Herzberg relationship is applied to compute the depth of the interface. The recipe may be applied to quite general settings, including spatially variable aquifer properties. Any standard groundwater code may be used, as long as it can simulate unconfined flow where the transmissivity is a linear function of the head. The proposed recipe is benchmarked successfully against a number of analytic and numerical solutions.

LES of Temporally Evolving Mixing Layers by an Eighth-Order Filter Scheme

NASA Technical Reports Server (NTRS)

Hadjadj, A; Yee, H. C.; Sjogreen, B.

2011-01-01

An eighth-order filter method for a wide range of compressible flow speeds (H.C. Yee and B. Sjogreen, Proceedings of ICOSAHOM09, June 22-26, 2009, Trondheim, Norway) are employed for large eddy simulations (LES) of temporally evolving mixing layers (TML) for different convective Mach numbers (Mc) and Reynolds numbers. The high order filter method is designed for accurate and efficient simulations of shock-free compressible turbulence, turbulence with shocklets and turbulence with strong shocks with minimum tuning of scheme parameters. The value of Mc considered is for the TML range from the quasi-incompressible regime to the highly compressible supersonic regime. The three main characteristics of compressible TML (the self similarity property, compressibility effects and the presence of large-scale structure with shocklets for high Mc) are considered for the LES study. The LES results using the same scheme parameters for all studied cases agree well with experimental results of Barone et al. (2006), and published direct numerical simulations (DNS) work of Rogers & Moser (1994) and Pantano & Sarkar (2002).

Large-Scale Modeling of Epileptic Seizures: Scaling Properties of Two Parallel Neuronal Network Simulation Algorithms

DOE PAGES

Pesce, Lorenzo L.; Lee, Hyong C.; Hereld, Mark; ...

2013-01-01

Our limited understanding of the relationship between the behavior of individual neurons and large neuronal networks is an important limitation in current epilepsy research and may be one of the main causes of our inadequate ability to treat it. Addressing this problem directly via experiments is impossibly complex; thus, we have been developing and studying medium-large-scale simulations of detailed neuronal networks to guide us. Flexibility in the connection schemas and a complete description of the cortical tissue seem necessary for this purpose. In this paper we examine some of the basic issues encountered in these multiscale simulations. We have determinedmore » the detailed behavior of two such simulators on parallel computer systems. The observed memory and computation-time scaling behavior for a distributed memory implementation were very good over the range studied, both in terms of network sizes (2,000 to 400,000 neurons) and processor pool sizes (1 to 256 processors). Our simulations required between a few megabytes and about 150 gigabytes of RAM and lasted between a few minutes and about a week, well within the capability of most multinode clusters. Therefore, simulations of epileptic seizures on networks with millions of cells should be feasible on current supercomputers.« less

VCSim3: a VR simulator for cardiovascular interventions.

PubMed

Korzeniowski, Przemyslaw; White, Ruth J; Bello, Fernando

2018-01-01

Effective and safe performance of cardiovascular interventions requires excellent catheter/guidewire manipulation skills. These skills are currently mainly gained through an apprenticeship on real patients, which may not be safe or cost-effective. Computer simulation offers an alternative for core skills training. However, replicating the physical behaviour of real instruments navigated through blood vessels is a challenging task. We have developed VCSim3-a virtual reality simulator for cardiovascular interventions. The simulator leverages an inextensible Cosserat rod to model virtual catheters and guidewires. Their mechanical properties were optimized with respect to their real counterparts scanned in a silicone phantom using X-ray CT imaging. The instruments are manipulated via a VSP haptic device. Supporting solutions such as fluoroscopic visualization, contrast flow propagation, cardiac motion, balloon inflation, and stent deployment, enable performing a complete angioplasty procedure. We present detailed results of simulation accuracy of the virtual instruments, along with their computational performance. In addition, the results of a preliminary face and content validation study conveyed on a group of 17 interventional radiologists are given. VR simulation of cardiovascular procedure can contribute to surgical training and improve the educational experience without putting patients at risk, raising ethical issues or requiring expensive animal or cadaver facilities. VCSim3 is still a prototype, yet the initial results indicate that it provides promising foundations for further development.

Investigation of the flow characteristics of lunar regolith simulants under reduced gravity and vacuum on a partial-g parabolic flight

NASA Astrophysics Data System (ADS)

Reiss, Philipp; Hager, Philipp

2013-04-01

In the field of planetary and asteroid exploration missions, one of the main interests is to gain knowledge about the components of the local Regolith to understand the properties and formation of these objects and to possibly use bound elements for in-situ resource utilization (ISRU). The handling and transport of Regolith, especially within smaller scientific sampling devices and analysis instruments, is a central issue that is often underestimated. Due to its physical properties, lunar Regolith for instance has an increased risk of clogging conveying and processing devices and hence complicates the design of such systems. In most current concepts for lunar and Martian exploration missions, the excavated Regolith is fed to a storage or analysis instrument through a series of hoppers, pipes, and similar devices. This transport process is mainly affected by the flow characteristics of the Regolith, and reduced flowability or clogging could impact the success of any mission trying to handle, sample or process Regolith. As part of the Lunar In-situ Resource Experiment (LUISE), transport processes for lunar Regolith were examined. A series of experiments with representative funnel geometries were conducted on a partial-g parabolic flight under 0.38g Martian and 0.16g lunar gravity. The experiments aimed to examine key parameters for hopper designs used in sampling processes for science experiments or ISRU processes on Mars and Moon. Two different representative lunar Regolith simulants, JSC-1A and NU-LHT-2M, were used in the investigation (sample mass < 50g, grain size < 2mm). To avoid gas inclusions in the porous simulant material, the experiments were conducted under a low vacuum between 10-3 and 100kPa. 21 different funnel geometries with variable inclination angle and opening width were tested. They were designed similar to an hourglass, with two different funnels on each side. The material flow was initiated by turning the assembly upside-down. The inclination angles of the funnels varied from 55deg to 75deg in 5deg steps, both in symmetrical and asymmetrical configuration. Three opening widths were investigated, namely 8mm, 13mm, and 18mm. Although both simulant materials showed highly variable flow characteristics, a clear direct proportional dependence between flow rate and g-level was observed. With the transition to lower g-levels, the consolidation of the simulant was significantly reduced, so that in some cases the filling level of the respective hoppers raised and prevented further material flow. The cohesive character of both simulants mainly appeared at lunar gravity. Here the material flow of NU-LHT-2M occasionally came to a sudden stop or did not start at all. Steeper and wider hoppers in most cases lead to increased flow rates, whereas geometries with wider openings tended to reduce the flow continuity. Based on these results, guidelines can be established for designing conveying devices to be used for instruments on Mars or Moon.

Novel Discrete Element Method for 3D non-spherical granular particles.

NASA Astrophysics Data System (ADS)

Seelen, Luuk; Padding, Johan; Kuipers, Hans

2015-11-01

Granular materials are common in many industries and nature. The different properties from solid behavior to fluid like behavior are well known but less well understood. The main aim of our work is to develop a discrete element method (DEM) to simulate non-spherical granular particles. The non-spherical shape of particles is important, as it controls the behavior of the granular materials in many situations, such as static systems of packed particles. In such systems the packing fraction is determined by the particle shape. We developed a novel 3D discrete element method that simulates the particle-particle interactions for a wide variety of shapes. The model can simulate quadratic shapes such as spheres, ellipsoids, cylinders. More importantly, any convex polyhedron can be used as a granular particle shape. These polyhedrons are very well suited to represent non-rounded sand particles. The main difficulty of any non-spherical DEM is the determination of particle-particle overlap. Our model uses two iterative geometric algorithms to determine the overlap. The algorithms are robust and can also determine multiple contact points which can occur for these shapes. With this method we are able to study different applications such as the discharging of a hopper or silo. Another application the creation of a random close packing, to determine the solid volume fraction as a function of the particle shape.

Influence maximization based on partial network structure information: A comparative analysis on seed selection heuristics

NASA Astrophysics Data System (ADS)

Erkol, Şirag; Yücel, Gönenç

In this study, the problem of seed selection is investigated. This problem is mainly treated as an optimization problem, which is proved to be NP-hard. There are several heuristic approaches in the literature which mostly use algorithmic heuristics. These approaches mainly focus on the trade-off between computational complexity and accuracy. Although the accuracy of algorithmic heuristics are high, they also have high computational complexity. Furthermore, in the literature, it is generally assumed that complete information on the structure and features of a network is available, which is not the case in most of the times. For the study, a simulation model is constructed, which is capable of creating networks, performing seed selection heuristics, and simulating diffusion models. Novel metric-based seed selection heuristics that rely only on partial information are proposed and tested using the simulation model. These heuristics use local information available from nodes in the synthetically created networks. The performances of heuristics are comparatively analyzed on three different network types. The results clearly show that the performance of a heuristic depends on the structure of a network. A heuristic to be used should be selected after investigating the properties of the network at hand. More importantly, the approach of partial information provided promising results. In certain cases, selection heuristics that rely only on partial network information perform very close to similar heuristics that require complete network data.

Probabilistic Finite Element Analysis & Design Optimization for Structural Designs

NASA Astrophysics Data System (ADS)

Deivanayagam, Arumugam

This study focuses on implementing probabilistic nature of material properties (Kevlar® 49) to the existing deterministic finite element analysis (FEA) of fabric based engine containment system through Monte Carlo simulations (MCS) and implementation of probabilistic analysis in engineering designs through Reliability Based Design Optimization (RBDO). First, the emphasis is on experimental data analysis focusing on probabilistic distribution models which characterize the randomness associated with the experimental data. The material properties of Kevlar® 49 are modeled using experimental data analysis and implemented along with an existing spiral modeling scheme (SMS) and user defined constitutive model (UMAT) for fabric based engine containment simulations in LS-DYNA. MCS of the model are performed to observe the failure pattern and exit velocities of the models. Then the solutions are compared with NASA experimental tests and deterministic results. MCS with probabilistic material data give a good prospective on results rather than a single deterministic simulation results. The next part of research is to implement the probabilistic material properties in engineering designs. The main aim of structural design is to obtain optimal solutions. In any case, in a deterministic optimization problem even though the structures are cost effective, it becomes highly unreliable if the uncertainty that may be associated with the system (material properties, loading etc.) is not represented or considered in the solution process. Reliable and optimal solution can be obtained by performing reliability optimization along with the deterministic optimization, which is RBDO. In RBDO problem formulation, in addition to structural performance constraints, reliability constraints are also considered. This part of research starts with introduction to reliability analysis such as first order reliability analysis, second order reliability analysis followed by simulation technique that are performed to obtain probability of failure and reliability of structures. Next, decoupled RBDO procedure is proposed with a new reliability analysis formulation with sensitivity analysis, which is performed to remove the highly reliable constraints in the RBDO, thereby reducing the computational time and function evaluations. Followed by implementation of the reliability analysis concepts and RBDO in finite element 2D truss problems and a planar beam problem are presented and discussed.

ab initio MD simulations of geomaterials with ~1000 atoms

NASA Astrophysics Data System (ADS)

Martin, G. B.; Kirtman, B.; Spera, F. J.

2009-12-01

In the last two decades, ab initio studies of materials using Density Functional Theory (DFT) have increased exponentially in popularity. DFT codes are now used routinely to simulate properties of geomaterials--mainly silicates and geochemically important metals such as Fe. These materials are ubiquitous in the Earth’s mantle and core and in terrestrial exoplanets. Because of computational limitations, most First Principles Molecular Dynamics (FPMD) calculations are done on systems of only ~100 atoms for a few picoseconds. While this approach can be useful for calculating physical quantities related to crystal structure, vibrational frequency, and other lattice-scale properties (especially in crystals), it is statistically marginal for duplicating physical properties of the liquid state like transport and structure. In MD simulations in the NEV ensemble, temperature (T), and pressure (P) fluctuations scale as N-1/2; small particle number (N) systems are therefore characterized by greater statistical state point location uncertainty than large N systems. Previous studies have used codes such as VASP where CPU time increases with N2, making calculations with N much greater than 100 impractical. SIESTA (Soler, et al. 2002) is a DFT code that enables electronic structure and MD computations on larger systems (N~103) by making some approximations, such as localized numerical orbitals, that would be useful in modeling some properties of geomaterials. Here we test the applicability of SIESTA to simulate geosilicates, both hydrous and anhydrous, in the solid and liquid state. We have used SIESTA for lattice calculations of brucite, Mg(OH)2, that compare very well to experiment and calculations using CRYSTAL, another DFT code. Good agreement between more classical DFT calculations and SIESTA is needed to justify study of geosilicates using SIESTA across a range of pressures and temperatures relevant to the Earth’s interior. Thus, it is useful to adjust parameters in SIESTA in accordance with calculations from CRYSTAL as a check on feasibility. Results are reported here that suggest SIESTA may indeed be useful to model silicate liquids at very high T and P.

Degradation behavior of carbon nanotubes/phenol-furfuryl alcohol multifunctional composites with aerospace application

NASA Astrophysics Data System (ADS)

Conejo, L. S.; Costa, M. L.; Oishi, S. S.; Botelho, E. C.

2017-10-01

Lightweight and highly conductive composite associated with good impact and tribological properties could be used in the aerospace industry to replace metal for an aircraft skin and still provide effective shielding against electromagnetic interference (EMI). Also, phenol-furfuryl alcohol resins (PFA) are excellent candidates to replace existing thermoset matrices used for obtaining glassy carbon, both in its pure form and reinforced with nanoscale structures. The synthesis of PFA allow obtaining a resin with better properties than that showed by conventional phenolic resins and with synthesis and cure processes more controlled than observed for the furfuryl alcohol resin. This work has as main purpose the synthesis and thermal characterization of PFA resin and its nanostructured composites with different concentrations of carbon nanotubes (0, 0.1, 0.5 and 1.0 wt%). PFA resin was synthesized with 1:2:1 molar ratio of phenol/formaldehyde/furfuryl alcohol, according to the more appropriate condition obtained previously. The specimens were evaluated by thermogravimetry (TGA) to knowledge of the temperature of thermal degradation, either by actual analyses as simulated by simulation heating rate conversion software (known as Highway Simulation). The introduction of CNT in PFA sample does not affect its thermal stability. The values of residual weight found for samples with CNT additions are close to the values of the phenolic resin in the literature (about 60% residual weight).

Performance of Sustainable Fly Ash and Slag Cement Mortars Exposed to Simulated and Real In Situ Mediterranean Conditions along 90 Warm Season Days

PubMed Central

Esteban, María Dolores

2017-01-01

Nowadays, cement manufacture is one of the most polluting worldwide industrial sectors. In order to reduce its CO2 emissions, the clinker replacement by ground granulated blast–furnace slag and fly ash is becoming increasingly common. Both additions are well-studied when the hardening conditions of cementitious materials are optimum. Therefore, the main objective of this research was to study the short-term effects of exposure, to both laboratory simulated and real in situ Mediterranean climate environments, on the microstructure and durability-related properties of mortars made using commercial slag and fly ash cements, as well as ordinary Portland cement. The real in situ condition consisted of placing the samples at approximately 100 m away from the Mediterranean Sea. The microstructure was analysed using mercury intrusion porosimetry. The effective porosity, the capillary suction coefficient and the non-steady state chloride migration coefficient were also studied. In view of the results obtained, the non-optimum laboratory simulated Mediterranean environment was a good approach to the real in situ one. Finally, mortars prepared using sustainable cements with slag and fly ash exposed to both Mediterranean climate environments, showed adequate service properties in the short-term (90 days), similar to or even better than those in mortars made with ordinary Portland cement. PMID:29088107

Human Pyruvate Dehydrogenase Complex E2 and E3BP Core Subunits: New Models and Insights from Molecular Dynamics Simulations.

PubMed

Hezaveh, Samira; Zeng, An-Ping; Jandt, Uwe

2016-05-19

Targeted manipulation and exploitation of beneficial properties of multienzyme complexes, especially for the design of novel and efficiently structured enzymatic reaction cascades, require a solid model understanding of mechanistic principles governing the structure and functionality of the complexes. This type of system-level and quantitative knowledge has been very scarce thus far. We utilize the human pyruvate dehydrogenase complex (hPDC) as a versatile template to conduct corresponding studies. Here we present new homology models of the core subunits of the hPDC, namely E2 and E3BP, as the first time effort to elucidate the assembly of hPDC core based on molecular dynamic simulation. New models of E2 and E3BP were generated and validated at atomistic level for different properties of the proteins. The results of the wild type dimer simulations showed a strong hydrophobic interaction between the C-terminal and the hydrophobic pocket which is the main driving force in the intertrimer binding and the core self-assembly. On the contrary, the C-terminal truncated versions exhibited a drastic loss of hydrophobic interaction leading to a dimeric separation. This study represents a significant step toward a model-based understanding of structure and function of large multienzyme systems like PDC for developing highly efficient biocatalyst or bioreaction cascades.

Viscoelastic properties of chalcogenide glasses and the simulation of their molding processes

NASA Astrophysics Data System (ADS)

Liu, Weiguo; Shen, Ping; Jin, Na

In order to simulate the precision molding process, the viscoelastic properties of chalcogenide glasses under high temperatures were investigated. Thermomechanical analysis were performed to measure and analysis the thermomechanical properties of chalcogenide glasses. The creep responses of the glasses at different temperatures were obtained. Finite element analysis was applied for the simulation of the molding processes. The simulation results were in consistence with previously reported experiment results. Stress concentration and evolution during the molding processes was also described with the simulation results.

Numerical simulation of infiltration and groundwater recharge using the Hydrus for Modflow package and the BEST model of soil hydraulic properties

NASA Astrophysics Data System (ADS)

Gumuła-Kawęcka, Anna; Szymkiewicz, Adam; Angulo-Jaramillo, Rafael; Šimůnek, Jirka; Jaworska-Szulc, Beata; Pruszkowska-Caceres, Małgorzata; Gorczewska-Langner, Wioletta; Leterme, Bertrand; Jacques, Diederik

2017-04-01

ABSTRACT Groundwater recharge is a complex process, which depends on several factors, including the hydraulic properties of soils in the vadose zone. On the other hand, the rate of recharge is one of the main input data in hydrogeological models for saturated groundwater flow. Thus, there is an increasing understanding of the need for more complete representation of vadose zone processes in groundwater modeling. One of the possible approaches is to use a 1D model of water flow in the unsaturated zone coupled with 3D groundwater model for the saturated zone. Such an approach was implemented in the Hydrus for Modflow package (Seo et al. 2007), which combines two well-known and thoroughly tested modeling tools: groundwater flow simulator MODFLOW (Harbaugh 2005) and one-dimensional vadose zone simulator HYDRUS 1D (Šimůnek et al. 2016), based on the Richards equation. The Hydrus for Modflow package has been recently enhanced by implementing the BEST model of soil hydraulic properties (Lassabatere et al. 2006), which is a combination of van Genuchten - type retention function with Brooks-Corey type hydraulic conductivity function. The parameters of these functions can be divided into texture-related and structure-related and can be obtained from relatively simple lab and field tests. The method appears a promising tool for obtaining input data for vadose zone flow models. The main objective of this work is to evaluate the sensitivity of the recharge rates to the values of various parameters of the BEST model. Simulations are performed for a range of soil textural classes and plant covers, using meteorological data typical for northern Poland. ACKNOWLEDGEMENTS This work has been supported by National Science Centre, Poland in the framework of the project 2015/17/B/ST10/03233 "Groundwater recharge on outwash plain". REFERENCES [1]Harbaugh, A.W. (2005) MODFLOW-2005, the US Geological Survey modular ground-water model: the ground-water flow process. Reston, VA, USA. [2]Lassabatere L. et al. (2006) Beerkan estimation of soil transfer parameters through infiltration experiments—BEST. Soil Science Society of America Journal 70.2: 521-532. [3]Seo, H.S., Šimůnek J., Poeter E.P. (2007) Documentation of the Hydrus package for Modflow-2000, the US Geological Survey modular ground-water model. [4]Šimůnek, J., van Genuchten, M.Th., and Šejna, M. (2016) Recent developments and applications of the HYDRUS computer software packages, Vadose Zone Journal, 15(7), pp. 25, doi: 10.2136/vzj2016.04.0033.

Electro-thermal FEM simulations of the 13 kA LHC joints

NASA Astrophysics Data System (ADS)

Molnar, D.; Verweij, A. P.; Bielert, E. R.

2013-01-01

The interconnections between the superconducting main dipole and main quadrupole magnets are made of soldered joints of two superconducting Nb-Ti cables embedded in a copper busbar stabilizer. The primary cause of the September 2008 incident in the LHC was a defect in an interconnection between two dipole magnets. Analyses of the incident show that possibly more defects might be present in the 13 kA circuits, which can lead to unprotected resistive transitions. To avoid the reoccurrence of such an event, thorough experimental and numerical investigations have taken place to determine the safe operating conditions of the LHC. However to show measured curves is beyond the scope of this article. Furthermore, improvements in the design have been proposed in the form of additional parallel copper pieces, or shunts, which bridge the possible voids in the soldering and offer a bypass for the current in case of a quench. The purpose of this work is to support the design choices and to indicate the sensitivity to some of the free parameters in the design. Electro-thermal Finite Element Method (FEM) simulations are performed, making use of COMSOL Multiphysics. The use of FEM allows for a profound three-dimensional analysis and some interesting features of the shunted busbar can only be revealed this way. Especially current redistribution in the shunted area of the interconnect gives important insights in the problem. The results obtained using the model are very sensitive to the exact geometrical properties as well as to the material properties, which drive the Joule heating inside the interconnection. Differences as compared to a one-dimensional model, QP3, are presented. QP3 is also used for simulations of non-shunted busbar joints as well as shunted busbars. Furthermore, margins are given for the soldering process and the quality control of the shunted interconnections, since the contact area between the stabilizer pieces and the shunt is an important quality aspect during the manufacturing of a safe interconnection.

Comparison of solar photospheric bright points between Sunrise observations and MHD simulations

NASA Astrophysics Data System (ADS)

Riethmüller, T. L.; Solanki, S. K.; Berdyugina, S. V.; Schüssler, M.; Martínez Pillet, V.; Feller, A.; Gandorfer, A.; Hirzberger, J.

2014-08-01

Bright points (BPs) in the solar photosphere are thought to be the radiative signatures (small-scale brightness enhancements) of magnetic elements described by slender flux tubes or sheets located in the darker intergranular lanes in the solar photosphere. They contribute to the ultraviolet (UV) flux variations over the solar cycle and hence may play a role in influencing the Earth's climate. Here we aim to obtain a better insight into their properties by combining high-resolution UV and spectro-polarimetric observations of BPs by the Sunrise Observatory with 3D compressible radiation magnetohydrodynamical (MHD) simulations. To this end, full spectral line syntheses are performed with the MHD data and a careful degradation is applied to take into account all relevant instrumental effects of the observations. In a first step it is demonstrated that the selected MHD simulations reproduce the measured distributions of intensity at multiple wavelengths, line-of-sight velocity, spectral line width, and polarization degree rather well. The simulated line width also displays the correct mean, but a scatter that is too small. In the second step, the properties of observed BPs are compared with synthetic ones. Again, these are found to match relatively well, except that the observations display a tail of large BPs with strong polarization signals (most likely network elements) not found in the simulations, possibly due to the small size of the simulation box. The higher spatial resolution of the simulations has a significant effect, leading to smaller and more numerous BPs. The observation that most BPs are weakly polarized is explained mainly by the spatial degradation, the stray light contamination, and the temperature sensitivity of the Fe i line at 5250.2 Å. Finally, given that the MHD simulations are highly consistent with the observations, we used the simulations to explore the properties of BPs further. The Stokes V asymmetries increase with the distance to the center of the mean BP in both observations and simulations, consistent with the classical picture of a production of the asymmetry in the canopy. This is the first time that this has been found also in the internetwork. More or less vertical kilogauss magnetic fields are found for 98% of the synthetic BPs underlining that basically every BP is associated with kilogauss fields. At the continuum formation height, the simulated BPs are on average 190 K hotter than the mean quiet Sun, the mean BP field strength is found to be 1750 G, and the mean inclination is 17°, supporting the physical flux-tube paradigm to describe BPs. On average, the synthetic BPs harbor downflows increasing with depth. The origin of these downflows is not yet understood very well and needs further investigation.

Skill of ship-following large-eddy simulations in reproducing MAGIC observations across the northeast Pacific stratocumulus to cumulus transition region

NASA Astrophysics Data System (ADS)

McGibbon, J.; Bretherton, C. S.

2017-06-01

During the Marine ARM GPCI Investigation of Clouds (MAGIC) in October 2011 to September 2012, a container ship making periodic cruises between Los Angeles, CA, and Honolulu, HI, was instrumented with surface meteorological, aerosol and radiation instruments, a cloud radar and ceilometer, and radiosondes. Here large-eddy simulation (LES) is performed in a ship-following frame of reference for 13 four day transects from the MAGIC field campaign. The goal is to assess if LES can skillfully simulate the broad range of observed cloud characteristics and boundary layer structure across the subtropical stratocumulus to cumulus transition region sampled during different seasons and meteorological conditions. Results from Leg 15A, which sampled a particularly well-defined stratocumulus to cumulus transition, demonstrate the approach. The LES reproduces the observed timing of decoupling and transition from stratocumulus to cumulus and matches the observed evolution of boundary layer structure, cloud fraction, liquid water path, and precipitation statistics remarkably well. Considering the simulations of all 13 cruises, the LES skillfully simulates the mean diurnal variation of key measured quantities, including liquid water path (LWP), cloud fraction, measures of decoupling, and cloud radar-derived precipitation. The daily mean quantities are well represented, and daily mean LWP and cloud fraction show the expected correlation with estimated inversion strength. There is a -0.6 K low bias in LES near-surface air temperature that results in a high bias of 5.6 W m-2 in sensible heat flux (SHF). Overall, these results build confidence in the ability of LES to represent the northeast Pacific stratocumulus to trade cumulus transition region.