A multilevel simulation approach to derive the slip boundary condition of the solid phase in two-fluid models

NASA Astrophysics Data System (ADS)

Feng, Zhi-Gang; Michaelides, Efstathios; Mao, Shaolin

2011-11-01

The simulation of particulate flows for industrial applications often requires the use of a two-fluid model (TFM), where the solid particles are considered as a separate continuous phase. One of the underlining uncertainties in the use of aTFM in multiphase computations comes from the boundary condition of the solid phase. The no-slip condition at a solid boundary is not a valid assumption for the solid phase. Instead, several researchers advocate a slip condition as a more appropriate boundary condition. However, the question on the selection of an exact slip length or a slip velocity coefficient is still unanswered. In the present work we propose a multilevel simulation approach to compute the slip length that is applicable to a TFM. We investigate the motion of a number of particles near a vertical solid wall, while the particles are in fluidization using a direct numerical simulation (DNS); the positions and velocities of the particles are being tracked and analyzed at each time step. It is found that the time- and vertical-space averaged values of the particle velocities converge, yielding velocity profiles that can be used to deduce the particle slip length close to a solid wall. This work was supported by a grant from the DOE-NETL (DE-NT0008064) and by a grant from NSF (HRD-0932339).

[Individualized fluid-solid coupled model of intracranial aneurysms based on computed tomography angiography data].

PubMed

Wang, Fuyu; Xu, Bainan; Sun, Zhenghui; Liu, Lei; Wu, Chen; Zhang, Xiaojun

2012-10-01

To establish an individualized fluid-solid coupled model of intracranial aneurysms based on computed tomography angiography (CTA) image data. The original Dicom format image data from a patient with an intracranial aneurysm were imported into Mimics software to construct the 3D model. The fluid-solid coupled model was simulated with ANSYS and CFX software, and the sensitivity of the model was analyzed. The difference between the rigid model and fluid-solid coupled model was also compared. The fluid-solid coupled model of intracranial aneurysm was established successfully, which allowed direct simulation of the blood flow of the intracranial aneurysm and the deformation of the solid wall. The pressure field, stress field, and distribution of Von Mises stress and deformation of the aneurysm could be exported from the model. A small Young's modulus led to an obvious deformation of the vascular wall, and the walls with greater thicknesses had smaller deformations. The rigid model and the fluid-solid coupled model showed more differences in the wall shear stress and blood flow velocity than in pressure. The fluid-solid coupled model more accurately represents the actual condition of the intracranial aneurysm than the rigid model. The results of numerical simulation with the model are reliable to study the origin, growth and rupture of the aneurysms.

Numerical Simulation of Transit-Time Ultrasonic Flowmeters by a Direct Approach.

PubMed

Luca, Adrian; Marchiano, Regis; Chassaing, Jean-Camille

2016-06-01

This paper deals with the development of a computational code for the numerical simulation of wave propagation through domains with a complex geometry consisting in both solids and moving fluids. The emphasis is on the numerical simulation of ultrasonic flowmeters (UFMs) by modeling the wave propagation in solids with the equations of linear elasticity (ELE) and in fluids with the linearized Euler equations (LEEs). This approach requires high performance computing because of the high number of degrees of freedom and the long propagation distances. Therefore, the numerical method should be chosen with care. In order to minimize the numerical dissipation which may occur in this kind of configuration, the numerical method employed here is the nodal discontinuous Galerkin (DG) method. Also, this method is well suited for parallel computing. To speed up the code, almost all the computational stages have been implemented to run on graphical processing unit (GPU) by using the compute unified device architecture (CUDA) programming model from NVIDIA. This approach has been validated and then used for the two-dimensional simulation of gas UFMs. The large contrast of acoustic impedance characteristic to gas UFMs makes their simulation a real challenge.

An approach for drag correction based on the local heterogeneity for gas-solid flows

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

Li, Tingwen; Wang, Limin; Rogers, William

2016-09-22

The drag models typically used for gas-solids interaction are mainly developed based on homogeneous systems of flow passing fixed particle assembly. It has been shown that the heterogeneous structures, i.e., clusters and bubbles in fluidized beds, need to be resolved to account for their effect in the numerical simulations. Since the heterogeneity is essentially captured through the local concentration gradient in the computational cells, this study proposes a simple approach to account for the non-uniformity of solids spatial distribution inside a computational cell and its effect on the interaction between gas and solid phases. Finally, to validate this approach, themore » predicted drag coefficient has been compared to the results from direct numerical simulations. In addition, the need to account for this type of heterogeneity is discussed for a periodic riser flow simulation with highly resolved numerical grids and the impact of the proposed correction for drag is demonstrated.« less

Adaptive Crack Modeling with Interface Solid Elements for Plain and Fiber Reinforced Concrete Structures.

PubMed

Zhan, Yijian; Meschke, Günther

2017-07-08

The effective analysis of the nonlinear behavior of cement-based engineering structures not only demands physically-reliable models, but also computationally-efficient algorithms. Based on a continuum interface element formulation that is suitable to capture complex cracking phenomena in concrete materials and structures, an adaptive mesh processing technique is proposed for computational simulations of plain and fiber-reinforced concrete structures to progressively disintegrate the initial finite element mesh and to add degenerated solid elements into the interfacial gaps. In comparison with the implementation where the entire mesh is processed prior to the computation, the proposed adaptive cracking model allows simulating the failure behavior of plain and fiber-reinforced concrete structures with remarkably reduced computational expense.

Adaptive Crack Modeling with Interface Solid Elements for Plain and Fiber Reinforced Concrete Structures

PubMed Central

Zhan, Yijian

2017-01-01

The effective analysis of the nonlinear behavior of cement-based engineering structures not only demands physically-reliable models, but also computationally-efficient algorithms. Based on a continuum interface element formulation that is suitable to capture complex cracking phenomena in concrete materials and structures, an adaptive mesh processing technique is proposed for computational simulations of plain and fiber-reinforced concrete structures to progressively disintegrate the initial finite element mesh and to add degenerated solid elements into the interfacial gaps. In comparison with the implementation where the entire mesh is processed prior to the computation, the proposed adaptive cracking model allows simulating the failure behavior of plain and fiber-reinforced concrete structures with remarkably reduced computational expense. PMID:28773130

Statistical error in simulations of Poisson processes: Example of diffusion in solids

NASA Astrophysics Data System (ADS)

Nilsson, Johan O.; Leetmaa, Mikael; Vekilova, Olga Yu.; Simak, Sergei I.; Skorodumova, Natalia V.

2016-08-01

Simulations of diffusion in solids often produce poor statistics of diffusion events. We present an analytical expression for the statistical error in ion conductivity obtained in such simulations. The error expression is not restricted to any computational method in particular, but valid in the context of simulation of Poisson processes in general. This analytical error expression is verified numerically for the case of Gd-doped ceria by running a large number of kinetic Monte Carlo calculations.

COMPUTATIONAL MODELING OF CIRCULATING FLUIDIZED BED REACTORS

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

Ibrahim, Essam A

2013-01-09

Details of numerical simulations of two-phase gas-solid turbulent flow in the riser section of Circulating Fluidized Bed Reactor (CFBR) using Computational Fluid Dynamics (CFD) technique are reported. Two CFBR riser configurations are considered and modeled. Each of these two riser models consist of inlet, exit, connecting elbows and a main pipe. Both riser configurations are cylindrical and have the same diameter but differ in their inlet lengths and main pipe height to enable investigation of riser geometrical scaling effects. In addition, two types of solid particles are exploited in the solid phase of the two-phase gas-solid riser flow simulations tomore » study the influence of solid loading ratio on flow patterns. The gaseous phase in the two-phase flow is represented by standard atmospheric air. The CFD-based FLUENT software is employed to obtain steady state and transient solutions for flow modulations in the riser. The physical dimensions, types and numbers of computation meshes, and solution methodology utilized in the present work are stated. Flow parameters, such as static and dynamic pressure, species velocity, and volume fractions are monitored and analyzed. The differences in the computational results between the two models, under steady and transient conditions, are compared, contrasted, and discussed.« less

An expert system for municipal solid waste management simulation analysis

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

Hsieh, M.C.; Chang, N.B.

1996-12-31

Optimization techniques were usually used to model the complicated metropolitan solid waste management system to search for the best dynamic combination of waste recycling, facility siting, and system operation, where sophisticated and well-defined interrelationship are required in the modeling process. But this paper applied the Concurrent Object-Oriented Simulation (COOS), a new simulation software construction method, to bridge the gap between the physical system and its computer representation. The case study of Kaohsiung solid waste management system in Taiwan is prepared for the illustration of the analytical methodology of COOS and its implementation in the creation of an expert system.

Solid-liquid phase coexistence of alkali nitrates from molecular dynamics simulations.

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

Jayaraman, Saivenkataraman

2010-03-01

Alkali nitrate eutectic mixtures are finding application as industrial heat transfer fluids in concentrated solar power generation systems. An important property for such applications is the melting point, or phase coexistence temperature. We have computed melting points for lithium, sodium and potassium nitrate from molecular dynamics simulations using a recently developed method, which uses thermodynamic integration to compute the free energy difference between the solid and liquid phases. The computed melting point for NaNO3 was within 15K of its experimental value, while for LiNO3 and KNO3, the computed melting points were within 100K of the experimental values [4]. We aremore » currently extending the approach to calculate melting temperatures for binary mixtures of lithium and sodium nitrate.« less

Fluid Structural Analysis of Human Cerebral Aneurysm Using Their Own Wall Mechanical Properties

PubMed Central

Valencia, Alvaro; Burdiles, Patricio; Ignat, Miguel; Mura, Jorge; Rivera, Rodrigo; Sordo, Juan

2013-01-01

Computational Structural Dynamics (CSD) simulations, Computational Fluid Dynamics (CFD) simulation, and Fluid Structure Interaction (FSI) simulations were carried out in an anatomically realistic model of a saccular cerebral aneurysm with the objective of quantifying the effects of type of simulation on principal fluid and solid mechanics results. Eight CSD simulations, one CFD simulation, and four FSI simulations were made. The results allowed the study of the influence of the type of material elements in the solid, the aneurism's wall thickness, and the type of simulation on the modeling of a human cerebral aneurysm. The simulations use their own wall mechanical properties of the aneurysm. The more complex simulation was the FSI simulation completely coupled with hyperelastic Mooney-Rivlin material, normal internal pressure, and normal variable thickness. The FSI simulation coupled in one direction using hyperelastic Mooney-Rivlin material, normal internal pressure, and normal variable thickness is the one that presents the most similar results with respect to the more complex FSI simulation, requiring one-fourth of the calculation time. PMID:24151523

Density functional theory in the solid state

PubMed Central

Hasnip, Philip J.; Refson, Keith; Probert, Matt I. J.; Yates, Jonathan R.; Clark, Stewart J.; Pickard, Chris J.

2014-01-01

Density functional theory (DFT) has been used in many fields of the physical sciences, but none so successfully as in the solid state. From its origins in condensed matter physics, it has expanded into materials science, high-pressure physics and mineralogy, solid-state chemistry and more, powering entire computational subdisciplines. Modern DFT simulation codes can calculate a vast range of structural, chemical, optical, spectroscopic, elastic, vibrational and thermodynamic phenomena. The ability to predict structure–property relationships has revolutionized experimental fields, such as vibrational and solid-state NMR spectroscopy, where it is the primary method to analyse and interpret experimental spectra. In semiconductor physics, great progress has been made in the electronic structure of bulk and defect states despite the severe challenges presented by the description of excited states. Studies are no longer restricted to known crystallographic structures. DFT is increasingly used as an exploratory tool for materials discovery and computational experiments, culminating in ex nihilo crystal structure prediction, which addresses the long-standing difficult problem of how to predict crystal structure polymorphs from nothing but a specified chemical composition. We present an overview of the capabilities of solid-state DFT simulations in all of these topics, illustrated with recent examples using the CASTEP computer program. PMID:24516184

Simulation of solid-liquid flows in a stirred bead mill based on computational fluid dynamics (CFD)

NASA Astrophysics Data System (ADS)

Winardi, S.; Widiyastuti, W.; Septiani, E. L.; Nurtono, T.

2018-05-01

The selection of simulation model is an important step in computational fluid dynamics (CFD) to obtain an agreement with experimental work. In addition, computational time and processor speed also influence the performance of the simulation results. Here, we report the simulation of solid-liquid flow in a bead mill using Eulerian model. Multiple Reference Frame (MRF) was also used to model the interaction between moving (shaft and disk) and stationary (chamber exclude shaft and disk) zones. Bead mill dimension was based on the experimental work of Yamada and Sakai (2013). The effect of shaft rotation speed of 1200 and 1800 rpm on the particle distribution and the flow field was discussed. For rotation speed of 1200 rpm, the particles spread evenly throughout the bead mill chamber. On the other hand, for the rotation speed of 1800 rpm, the particles tend to be thrown to the near wall region resulting in the dead zone and found no particle in the center region. The selected model agreed well to the experimental data with average discrepancies less than 10%. Furthermore, the simulation was run without excessive computational cost.

Calculation of open and closed system elastic coefficients for multicomponent solids

NASA Astrophysics Data System (ADS)

Mishin, Y.

2015-06-01

Thermodynamic equilibrium in multicomponent solids subject to mechanical stresses is a complex nonlinear problem whose exact solution requires extensive computations. A few decades ago, Larché and Cahn proposed a linearized solution of the mechanochemical equilibrium problem by introducing the concept of open system elastic coefficients [Acta Metall. 21, 1051 (1973), 10.1016/0001-6160(73)90021-7]. Using the Ni-Al solid solution as a model system, we demonstrate that open system elastic coefficients can be readily computed by semigrand canonical Monte Carlo simulations in conjunction with the shape fluctuation approach. Such coefficients can be derived from a single simulation run, together with other thermodynamic properties needed for prediction of compositional fields in solid solutions containing defects. The proposed calculation approach enables streamlined solutions of mechanochemical equilibrium problems in complex alloys. Second order corrections to the linear theory are extended to multicomponent systems.

A new model for two-dimensional numerical simulation of pseudo-2D gas-solids fluidized beds

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

Li, Tingwen; Zhang, Yongmin

2013-10-11

Pseudo-two dimensional (pseudo-2D) fluidized beds, for which the thickness of the system is much smaller than the other two dimensions, is widely used to perform fundamental studies on bubble behavior, solids mixing, or clustering phenomenon in different gas-solids fluidization systems. The abundant data from such experimental systems are very useful for numerical model development and validation. However, it has been reported that two-dimensional (2D) computational fluid dynamic (CFD) simulations of pseudo-2D gas-solids fluidized beds usually predict poor quantitative agreement with the experimental data, especially for the solids velocity field. In this paper, a new model is proposed to improve themore » 2D numerical simulations of pseudo-2D gas-solids fluidized beds by properly accounting for the frictional effect of the front and back walls. Two previously reported pseudo-2D experimental systems were simulated with this model. Compared to the traditional 2D simulations, significant improvements in the numerical predictions have been observed and the predicted results are in better agreement with the available experimental data.« less

Comparison of the Melting Temperatures of Classical and Quantum Water Potential Models

NASA Astrophysics Data System (ADS)

Du, Sen; Yoo, Soohaeng; Li, Jinjin

2017-08-01

As theoretical approaches and technical methods improve over time, the field of computer simulations for water has greatly progressed. Water potential models become much more complex when additional interactions and advanced theories are considered. Macroscopic properties of water predicted by computer simulations using water potential models are expected to be consistent with experimental outcomes. As such, discrepancies between computer simulations and experiments could be a criterion to comment on the performances of various water potential models. Notably, water can occur not only as liquid phases but also as solid and vapor phases. Therefore, the melting temperature related to the solid and liquid phase equilibrium is an effective parameter to judge the performances of different water potential models. As a mini review, our purpose is to introduce some water models developed in recent years and the melting temperatures obtained through simulations with such models. Moreover, some explanations referred to in the literature are described for the additional evaluation of the water potential models.

Aerodynamic improvement of the assembly through which gas conduits are taken into a smoke stack by simulating gas flow on a computer

NASA Astrophysics Data System (ADS)

Prokhorov, V. B.; Fomenko, M. V.; Grigor'ev, I. V.

2012-06-01

Results from computer simulation of gas flow motion for gas conduits taken on one and two sides into the gas-removal shaft of a smoke stack with a constant cross section carried out using the SolidWorks and FlowVision application software packages are presented.

Particle-based solid for nonsmooth multidomain dynamics

NASA Astrophysics Data System (ADS)

Nordberg, John; Servin, Martin

2018-04-01

A method for simulation of elastoplastic solids in multibody systems with nonsmooth and multidomain dynamics is developed. The solid is discretised into pseudo-particles using the meshfree moving least squares method for computing the strain tensor. The particle's strain and stress tensor variables are mapped to a compliant deformation constraint. The discretised solid model thus fit a unified framework for nonsmooth multidomain dynamics simulations including rigid multibodies with complex kinematic constraints such as articulation joints, unilateral contacts with dry friction, drivelines, and hydraulics. The nonsmooth formulation allows for impact impulses to propagate instantly between the rigid multibody and the solid. Plasticity is introduced through an associative perfectly plastic modified Drucker-Prager model. The elastic and plastic dynamics are verified for simple test systems, and the capability of simulating tracked terrain vehicles driving on a deformable terrain is demonstrated.

Technique to eliminate computational instability in multibody simulations employing the Lagrange multiplier

NASA Technical Reports Server (NTRS)

Watts, G.

1992-01-01

A programming technique to eliminate computational instability in multibody simulations that use the Lagrange multiplier is presented. The computational instability occurs when the attached bodies drift apart and violate the constraints. The programming technique uses the constraint equation, instead of integration, to determine the coordinates that are not independent. Although the equations of motion are unchanged, a complete derivation of the incorporation of the Lagrange multiplier into the equation of motion for two bodies is presented. A listing of a digital computer program which uses the programming technique to eliminate computational instability is also presented. The computer program simulates a solid rocket booster and parachute connected by a frictionless swivel.

Hierarchical optimization for neutron scattering problems

DOE PAGES

Bao, Feng; Archibald, Rick; Bansal, Dipanshu; ...

2016-03-14

In this study, we present a scalable optimization method for neutron scattering problems that determines confidence regions of simulation parameters in lattice dynamics models used to fit neutron scattering data for crystalline solids. The method uses physics-based hierarchical dimension reduction in both the computational simulation domain and the parameter space. We demonstrate for silicon that after a few iterations the method converges to parameters values (interatomic force-constants) computed with density functional theory simulations.

Hierarchical optimization for neutron scattering problems

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

Bao, Feng; Archibald, Rick; Bansal, Dipanshu

In this study, we present a scalable optimization method for neutron scattering problems that determines confidence regions of simulation parameters in lattice dynamics models used to fit neutron scattering data for crystalline solids. The method uses physics-based hierarchical dimension reduction in both the computational simulation domain and the parameter space. We demonstrate for silicon that after a few iterations the method converges to parameters values (interatomic force-constants) computed with density functional theory simulations.

Analysis of Composite Skin-Stiffener Debond Specimens Using a Shell/3D Modeling Technique and Submodeling

NASA Technical Reports Server (NTRS)

OBrien, T. Kevin (Technical Monitor); Krueger, Ronald; Minguet, Pierre J.

2004-01-01

The application of a shell/3D modeling technique for the simulation of skin/stringer debond in a specimen subjected to tension and three-point bending was studied. The global structure was modeled with shell elements. A local three-dimensional model, extending to about three specimen thicknesses on either side of the delamination front was used to model the details of the damaged section. Computed total strain energy release rates and mixed-mode ratios obtained from shell/3D simulations were in good agreement with results obtained from full solid models. The good correlation of the results demonstrated the effectiveness of the shell/3D modeling technique for the investigation of skin/stiffener separation due to delamination in the adherents. In addition, the application of the submodeling technique for the simulation of skin/stringer debond was also studied. Global models made of shell elements and solid elements were studied. Solid elements were used for local submodels, which extended between three and six specimen thicknesses on either side of the delamination front to model the details of the damaged section. Computed total strain energy release rates and mixed-mode ratios obtained from the simulations using the submodeling technique were not in agreement with results obtained from full solid models.

Numerical simulation of mechanical mixing in high solid anaerobic digester.

PubMed

Yu, Liang; Ma, Jingwei; Chen, Shulin

2011-01-01

Computational fluid dynamics (CFD) was employed to study mixing performance in high solid anaerobic digester (HSAD) with A-310 impeller and helical ribbon. A mathematical model was constructed to assess flow fields. Good agreement of the model results with experimental data was obtained for the A-310 impeller. A systematic comparison for the interrelationship of power number, flow number and Reynolds number was simulated in a digester with less than 5% TS and 10% TS (total solids). The simulation results suggested a great potential for using the helical ribbon mixer in the mixing of high solids digester. The results also provided quantitative confirmation for minimum power consumption in HSAD and the effect of share rate on bio-structure. Copyright © 2010 Elsevier Ltd. All rights reserved.

User's manual for a computer program for the emulation/simulation of a space station Environmental Control and Life Support System (ESCM)

NASA Technical Reports Server (NTRS)

Yanosy, James L.

1988-01-01

This manual describes how to use the Emulation Simulation Computer Model (ESCM). Based on G189A, ESCM computes the transient performance of a Space Station atmospheric revitalization subsystem (ARS) with CO2 removal provided by a solid amine water desorbed subsystem called SAWD. Many performance parameters are computed some of which are cabin CO2 partial pressure, relative humidity, temperature, O2 partial pressure, and dew point. The program allows the user to simulate various possible combinations of man loading, metabolic profiles, cabin volumes and certain hypothesized failures that could occur.

Simulation of an Urban Battery Bus Vehicle

DOT National Transportation Integrated Search

1979-07-01

This report describes the computer simulation of a battery-powered bus as it traverses an arbitrary mission profile of specified acceleration, roadway grade, and headwind. The battery-bus system components comprise a DC shunt motor, solid-state power...

Development of an Efficient CFD Model for Nuclear Thermal Thrust Chamber Assembly Design

NASA Technical Reports Server (NTRS)

Cheng, Gary; Ito, Yasushi; Ross, Doug; Chen, Yen-Sen; Wang, Ten-See

2007-01-01

The objective of this effort is to develop an efficient and accurate computational methodology to predict both detailed thermo-fluid environments and global characteristics of the internal ballistics for a hypothetical solid-core nuclear thermal thrust chamber assembly (NTTCA). Several numerical and multi-physics thermo-fluid models, such as real fluid, chemically reacting, turbulence, conjugate heat transfer, porosity, and power generation, were incorporated into an unstructured-grid, pressure-based computational fluid dynamics solver as the underlying computational methodology. The numerical simulations of detailed thermo-fluid environment of a single flow element provide a mechanism to estimate the thermal stress and possible occurrence of the mid-section corrosion of the solid core. In addition, the numerical results of the detailed simulation were employed to fine tune the porosity model mimic the pressure drop and thermal load of the coolant flow through a single flow element. The use of the tuned porosity model enables an efficient simulation of the entire NTTCA system, and evaluating its performance during the design cycle.

Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids.

PubMed

Aradi, Bálint; Niklasson, Anders M N; Frauenheim, Thomas

2015-07-14

A computationally fast quantum mechanical molecular dynamics scheme using an extended Lagrangian density functional tight-binding formulation has been developed and implemented in the DFTB+ electronic structure program package for simulations of solids and molecular systems. The scheme combines the computational speed of self-consistent density functional tight-binding theory with the efficiency and long-term accuracy of extended Lagrangian Born-Oppenheimer molecular dynamics. For systems without self-consistent charge instabilities, only a single diagonalization or construction of the single-particle density matrix is required in each time step. The molecular dynamics simulation scheme can be applied to a broad range of problems in materials science, chemistry, and biology.

Path-integral simulation of solids.

PubMed

Herrero, C P; Ramírez, R

2014-06-11

The path-integral formulation of the statistical mechanics of quantum many-body systems is described, with the purpose of introducing practical techniques for the simulation of solids. Monte Carlo and molecular dynamics methods for distinguishable quantum particles are presented, with particular attention to the isothermal-isobaric ensemble. Applications of these computational techniques to different types of solids are reviewed, including noble-gas solids (helium and heavier elements), group-IV materials (diamond and elemental semiconductors), and molecular solids (with emphasis on hydrogen and ice). Structural, vibrational, and thermodynamic properties of these materials are discussed. Applications also include point defects in solids (structure and diffusion), as well as nuclear quantum effects in solid surfaces and adsorbates. Different phenomena are discussed, as solid-to-solid and orientational phase transitions, rates of quantum processes, classical-to-quantum crossover, and various finite-temperature anharmonic effects (thermal expansion, isotopic effects, electron-phonon interactions). Nuclear quantum effects are most remarkable in the presence of light atoms, so that especial emphasis is laid on solids containing hydrogen as a constituent element or as an impurity.

Interactive Display of Surfaces Using Subdivision Surfaces and Wavelets

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

Duchaineau, M A; Bertram, M; Porumbescu, S

2001-10-03

Complex surfaces and solids are produced by large-scale modeling and simulation activities in a variety of disciplines. Productive interaction with these simulations requires that these surfaces or solids be viewable at interactive rates--yet many of these surfaced solids can contain hundreds of millions of polygondpolyhedra. Interactive display of these objects requires compression techniques to minimize storage, and fast view-dependent triangulation techniques to drive the graphics hardware. In this paper, we review recent advances in subdivision-surface wavelet compression and optimization that can be used to provide a framework for both compression and triangulation. These techniques can be used to produce suitablemore » approximations of complex surfaces of arbitrary topology, and can be used to determine suitable triangulations for display. The techniques can be used in a variety of applications in computer graphics, computer animation and visualization.« less

Documentation of a dissolved-solids model of the Tongue River, southeastern Montana

USGS Publications Warehouse

Woods, Paul F.

1981-01-01

A model has been developed for assessing potential increases in dissolved solids of the Tongue River as a result of leaching of overburden materials used to backfill pits in surface coal-mining operations. The model allows spatial and temporal simulation of streamflow and dissolved-solids loads and concentrations under user-defined scenarios of surface coal mining and agricultural development. The model routes an input quantity of streamflow and dissolved solids from the upstream end to the downstream end of a stream reach while algebraically accounting for gains and losses of streamflow and dissolved solids within the stream reach. Input data needed to operate the model include the following: simulation number, designation of hydrologic conditions for each simulated month, either user-defined or regression-defined concentrations of dissolved solids input by the Tongue River Reservoir, number of irrigated acres, number of mined acres, dissolved-solids concentration of mine leachates and quantity of other water losses. A listing of the Fortran computer program, definitions of all variables in the model, and an example output permit use of the model by interested persons. (USGS)

An advanced model framework for solid electrolyte intercalation batteries.

PubMed

Landstorfer, Manuel; Funken, Stefan; Jacob, Timo

2011-07-28

Recent developments of solid electrolytes, especially lithium ion conductors, led to all solid state batteries for various applications. In addition, mathematical models sprout for different electrode materials and battery types, but are missing for solid electrolyte cells. We present a mathematical model for ion flux in solid electrolytes, based on non-equilibrium thermodynamics and functional derivatives. Intercalated ion diffusion within the electrodes is further considered, allowing the computation of the ion concentration at the electrode/electrolyte interface. A generalized Frumkin-Butler-Volmer equation describes the kinetics of (de-)intercalation reactions and is here extended to non-blocking electrodes. Using this approach, numerical simulations were carried out to investigate the space charge region at the interface. Finally, discharge simulations were performed to study different limitations of an all solid state battery cell. This journal is © the Owner Societies 2011

Extending atomistic simulation timescale in solid/liquid systems: crystal growth from solution by a parallel-replica dynamics and continuum hybrid method.

PubMed

Lu, Chun-Yaung; Voter, Arthur F; Perez, Danny

2014-01-28

Deposition of solid material from solution is ubiquitous in nature. However, due to the inherent complexity of such systems, this process is comparatively much less understood than deposition from a gas or vacuum. Further, the accurate atomistic modeling of such systems is computationally expensive, therefore leaving many intriguing long-timescale phenomena out of reach. We present an atomistic/continuum hybrid method for extending the simulation timescales of dynamics at solid/liquid interfaces. We demonstrate the method by simulating the deposition of Ag on Ag (001) from solution with a significant speedup over standard MD. The results reveal specific features of diffusive deposition dynamics, such as a dramatic increase in the roughness of the film.

Hierarchial parallel computer architecture defined by computational multidisciplinary mechanics

NASA Technical Reports Server (NTRS)

Padovan, Joe; Gute, Doug; Johnson, Keith

1989-01-01

The goal is to develop an architecture for parallel processors enabling optimal handling of multi-disciplinary computation of fluid-solid simulations employing finite element and difference schemes. The goals, philosphical and modeling directions, static and dynamic poly trees, example problems, interpolative reduction, the impact on solvers are shown in viewgraph form.

A sediment resuspension and water quality model of Lake Okeechobee

USGS Publications Warehouse

James, R.T.; Martin, J.; Wool, T.; Wang, P.-F.

1997-01-01

The influence of sediment resuspension on the water quality of shallow lakes is well documented. However, a search of the literature reveals no deterministic mass-balance eutrophication models that explicitly include resuspension. We modified the Lake Okeeehobee water quality model - which uses the Water Analysis Simulation Package (WASP) to simulate algal dynamics and phosphorus, nitrogen, and oxygen cycles - to include inorganic suspended solids and algorithms that: (1) define changes in depth with changes in volume; (2) compute sediment resuspension based on bottom shear stress; (3) compute partition coefficients for ammonia and ortho-phosphorus to solids; and (4) relate light attenuation to solids concentrations. The model calibration and validation were successful with the exception of dissolved inorganic nitrogen species which did not correspond well to observed data in the validation phase. This could be attributed to an inaccurate formulation of algal nitrogen preference and/or the absence of nitrogen fixation in the model. The model correctly predicted that the lake is lightlimited from resuspended solids, and algae are primarily nitrogen limited. The model simulation suggested that biological fluxes greatly exceed external loads of dissolved nutrients; and sedimentwater interactions of organic nitrogen and phosphorus far exceed external loads. A sensitivity analysis demonstrated that parameters affecting resuspension, settling, sediment nutrient and solids concentrations, mineralization, algal productivity, and algal stoichiometry are factors requiring further study to improve our understanding of the Lake Okeechobee ecosystem.

Theory, Solution Methods, and Implementation of the HERMES Model

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

Reaugh, John E.; White, Bradley W.; Curtis, John P.

The HERMES (high explosive response to mechanical stimulus) model was developed over the past decade to enable computer simulation of the mechanical and subsequent energetic response of explosives and propellants to mechanical insults such as impacts, perforations, drops, and falls. The model is embedded in computer simulation programs that solve the non-linear, large deformation equations of compressible solid and fluid flow in space and time. It is implemented as a user-defined model, which returns the updated stress tensor and composition that result from the simulation supplied strain tensor change. Although it is multi-phase, in that gas and solid species aremore » present, it is single-velocity, in that the gas does not flow through the porous solid. More than 70 time-dependent variables are made available for additional analyses and plotting. The model encompasses a broad range of possible responses: mechanical damage with no energetic response, and a continuous spectrum of degrees of violence including delayed and prompt detonation. This paper describes the basic workings of the model.« less

Impact of solids on composite materials

NASA Technical Reports Server (NTRS)

Bronson, Arturo; Maldonado, Jerry; Chern, Tzong; Martinez, Francisco; Mccord-Medrano, Johnnie; Roschke, Paul N.

1987-01-01

The failure modes of composite materials as a result of low velocity impact were investigated by simulating the impact with a finite element analysis. An important facet of the project is the modeling of the impact of a solid onto cylindrical shells composed of composite materials. The model under development will simulate the delamination sustained when a composite material encounters impact from another rigid body. The computer equipment was installed, the computer network tested, and a finite element method model was developed to compare results with known experimental data. The model simulated the impact of a steel rod onto a rotating shaft. Pre-processing programs (GMESH and TANVEL) were developed to generate node and element data for the input into the three dimensional, dynamic finite element analysis code (DYNA3D). The finite element mesh was configured with a fine mesh near the impact zone and a coarser mesh for the impacting rod and the regions surrounding the impacting zone. For the computer simulation, five impacting loads were used to determine the time history of the stresses, the scribed surface areas, and the amount of ridging. The processing time of the computer codes amounted from 1 to 4 days. The calculated surface area were within 6-12 percent, relative error when compated to the actual scratch area.

Efficient Conservative Reformulation Schemes for Lithium Intercalation

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

Urisanga, PC; Rife, D; De, S

Porous electrode theory coupled with transport and reaction mechanisms is a widely used technique to model Li-ion batteries employing an appropriate discretization or approximation for solid phase diffusion with electrode particles. One of the major difficulties in simulating Li-ion battery models is the need to account for solid phase diffusion in a second radial dimension r, which increases the computation time/cost to a great extent. Various methods that reduce the computational cost have been introduced to treat this phenomenon, but most of them do not guarantee mass conservation. The aim of this paper is to introduce an inherently mass conservingmore » yet computationally efficient method for solid phase diffusion based on Lobatto III A quadrature. This paper also presents coupling of the new solid phase reformulation scheme with a macro-homogeneous porous electrode theory based pseudo 20 model for Li-ion battery. (C) The Author(s) 2015. Published by ECS. All rights reserved.« less

Computer animation challenges for computational fluid dynamics

NASA Astrophysics Data System (ADS)

Vines, Mauricio; Lee, Won-Sook; Mavriplis, Catherine

2012-07-01

Computer animation requirements differ from those of traditional computational fluid dynamics (CFD) investigations in that visual plausibility and rapid frame update rates trump physical accuracy. We present an overview of the main techniques for fluid simulation in computer animation, starting with Eulerian grid approaches, the Lattice Boltzmann method, Fourier transform techniques and Lagrangian particle introduction. Adaptive grid methods, precomputation of results for model reduction, parallelisation and computation on graphical processing units (GPUs) are reviewed in the context of accelerating simulation computations for animation. A survey of current specific approaches for the application of these techniques to the simulation of smoke, fire, water, bubbles, mixing, phase change and solid-fluid coupling is also included. Adding plausibility to results through particle introduction, turbulence detail and concentration on regions of interest by level set techniques has elevated the degree of accuracy and realism of recent animations. Basic approaches are described here. Techniques to control the simulation to produce a desired visual effect are also discussed. Finally, some references to rendering techniques and haptic applications are mentioned to provide the reader with a complete picture of the challenges of simulating fluids in computer animation.

Physics-based animation of large-scale splashing liquids, elastoplastic solids, and model-reduced flow

NASA Astrophysics Data System (ADS)

Gerszewski, Daniel James

Physical simulation has become an essential tool in computer animation. As the use of visual effects increases, the need for simulating real-world materials increases. In this dissertation, we consider three problems in physics-based animation: large-scale splashing liquids, elastoplastic material simulation, and dimensionality reduction techniques for fluid simulation. Fluid simulation has been one of the greatest successes of physics-based animation, generating hundreds of research papers and a great many special effects over the last fifteen years. However, the animation of large-scale, splashing liquids remains challenging. We show that a novel combination of unilateral incompressibility, mass-full FLIP, and blurred boundaries is extremely well-suited to the animation of large-scale, violent, splashing liquids. Materials that incorporate both plastic and elastic deformations, also referred to as elastioplastic materials, are frequently encountered in everyday life. Methods for animating such common real-world materials are useful for effects practitioners and have been successfully employed in films. We describe a point-based method for animating elastoplastic materials. Our primary contribution is a simple method for computing the deformation gradient for each particle in the simulation. Given the deformation gradient, we can apply arbitrary constitutive models and compute the resulting elastic forces. Our method has two primary advantages: we do not store or compare to an initial rest configuration and we work directly with the deformation gradient. The first advantage avoids poor numerical conditioning and the second naturally leads to a multiplicative model of deformation appropriate for finite deformations. One of the most significant drawbacks of physics-based animation is that ever-higher fidelity leads to an explosion in the number of degrees of freedom. This problem leads us to the consideration of dimensionality reduction techniques. We present several enhancements to model-reduced fluid simulation that allow improved simulation bases and two-way solid-fluid coupling. Specifically, we present a basis enrichment scheme that allows us to combine data-driven or artistically derived bases with more general analytic bases derived from Laplacian Eigenfunctions. Additionally, we handle two-way solid-fluid coupling in a time-splitting fashion---we alternately timestep the fluid and rigid body simulators, while taking into account the effects of the fluid on the rigid bodies and vice versa. We employ the vortex panel method to handle solid-fluid coupling and use dynamic pressure to compute the effect of the fluid on rigid bodies. Taken together, these contributions have advanced the state-of-the art in physics-based animation and are practical enough to be used in production pipelines.

Decoherence and Noise in Spin-based Solid State Quantum Computers. Approximation-Free Numerical Simulations

DTIC Science & Technology

2007-07-21

the spin coherent states P-representation", Conference on Quantum Computations and Many- Body Systems, February 2006, Key West, FL 9. B. N. Harmon...solid-state spin-based qubit systems was the focus of our project. Since decoherence is a complex many- body non-equilibrium process, and its...representation of the density matrix, see Sec. 3 below). This work prompted J. Taylor from the experimental group of C. Marcus and M. Lukin (funded by

Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids

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

Aradi, Bálint; Niklasson, Anders M. N.; Frauenheim, Thomas

A computationally fast quantum mechanical molecular dynamics scheme using an extended Lagrangian density functional tight-binding formulation has been developed and implemented in the DFTB+ electronic structure program package for simulations of solids and molecular systems. The scheme combines the computational speed of self-consistent density functional tight-binding theory with the efficiency and long-term accuracy of extended Lagrangian Born–Oppenheimer molecular dynamics. Furthermore, for systems without self-consistent charge instabilities, only a single diagonalization or construction of the single-particle density matrix is required in each time step. The molecular dynamics simulation scheme can also be applied to a broad range of problems in materialsmore » science, chemistry, and biology.« less

Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids

DOE PAGES

Aradi, Bálint; Niklasson, Anders M. N.; Frauenheim, Thomas

2015-06-26

A computationally fast quantum mechanical molecular dynamics scheme using an extended Lagrangian density functional tight-binding formulation has been developed and implemented in the DFTB+ electronic structure program package for simulations of solids and molecular systems. The scheme combines the computational speed of self-consistent density functional tight-binding theory with the efficiency and long-term accuracy of extended Lagrangian Born–Oppenheimer molecular dynamics. Furthermore, for systems without self-consistent charge instabilities, only a single diagonalization or construction of the single-particle density matrix is required in each time step. The molecular dynamics simulation scheme can also be applied to a broad range of problems in materialsmore » science, chemistry, and biology.« less

Simulation of glioblastoma multiforme (GBM) tumor cells using ising model on the Creutz Cellular Automaton

NASA Astrophysics Data System (ADS)

Züleyha, Artuç; Ziya, Merdan; Selçuk, Yeşiltaş; Kemal, Öztürk M.; Mesut, Tez

2017-11-01

Computational models for tumors have difficulties due to complexity of tumor nature and capacities of computational tools, however, these models provide visions to understand interactions between tumor and its micro environment. Moreover computational models have potential to develop strategies for individualized treatments for cancer. To observe a solid brain tumor, glioblastoma multiforme (GBM), we present a two dimensional Ising Model applied on Creutz cellular automaton (CCA). The aim of this study is to analyze avascular spherical solid tumor growth, considering transitions between non tumor cells and cancer cells are like phase transitions in physical system. Ising model on CCA algorithm provides a deterministic approach with discrete time steps and local interactions in position space to view tumor growth as a function of time. Our simulation results are given for fixed tumor radius and they are compatible with theoretical and clinic data.

Li14P2O3N6 and Li7PN4: Computational study of two nitrogen rich crystalline LiPON electrolyte materials

NASA Astrophysics Data System (ADS)

Al-Qawasmeh, Ahmad; Holzwarth, N. A. W.

2017-10-01

Two lithium oxonitridophosphate materials are computationally examined and found to be promising solid electrolytes for possible use in all solid-state batteries having metallic Li anodes - Li14P2O3N6 and Li7PN4. The first principles simulations are in good agreement with the structural analyses reported in the literature for these materials and the computed total energies indicate that both materials are stable with respect to decomposition into binary and ternary products. The computational results suggest that both materials are likely to form metastable interfaces with Li metal. The simulations also find both materials to have Li ion migration activation energies comparable or smaller than those of related Li ion electrolyte materials. Specifically, for Li7PN4, the experimentally measured activation energy can be explained by the migration of a Li ion vacancy stabilized by a small number of O2- ions substituting for N3- ions. For Li14P2O3N6, the activation energy for Li ion migration has not yet been experimentally measured, but simulations predict it to be smaller than that measured for Li7PN4.

Editorial

NASA Astrophysics Data System (ADS)

Wang, Tianmin; Gao, Fei; Hu, Wangyu; Lai, Wensheng; Lu, Guang-Hong; Zu, Xiaotao

2009-09-01

The Ninth International Conference on Computer Simulation of Radiation Effects in Solids (COSIRES 2008) was hosted by Beihang University in Beijing, China from 12 to 17 October 2008. Started in 1992 in Berlin, Germany, this conference series has been held biennially in Santa Barbara, CA, USA (1994); Guildford, UK (1996); Okayama, Japan (1998); State College, PA, USA (2000); Dresden, Germany (2002); Helsinki Finland (2004); and Richland, WA USA (2006). The COSIRES conferences are the foremost international forum on the theory, development and application of advanced computer simulation methods and algorithms to achieve fundamental understanding and predictive modeling of the interaction of energetic particles and clusters with solids. As can be noticed in the proceedings of the COSIRES conferences, these computer simulation methods and algorithms have been proven to be very useful for the study of fundamental radiation effect processes, which are not easily accessible by experimental methods owing to small time and length scales. Moreover, with advance in computing power, they have remarkably been developed in the different scales ranging from meso to atomistic, and even down to electronic levels, as well as coupling of the different scales. They are now becoming increasingly applicable for materials processing and performance prediction in advance engineering and energy-production technologies.

A potential-energy scaling model to simulate the initial stages of thin-film growth

NASA Technical Reports Server (NTRS)

Heinbockel, J. H.; Outlaw, R. A.; Walker, G. H.

1983-01-01

A solid on solid (SOS) Monte Carlo computer simulation employing a potential energy scaling technique was used to model the initial stages of thin film growth. The model monitors variations in the vertical interaction potential that occur due to the arrival or departure of selected adatoms or impurities at all sites in the 400 sq. ft. array. Boltzmann ordered statistics are used to simulate fluctuations in vibrational energy at each site in the array, and the resulting site energy is compared with threshold levels of possible atomic events. In addition to adsorption, desorption, and surface migration, adatom incorporation and diffusion of a substrate atom to the surface are also included. The lateral interaction of nearest, second nearest, and third nearest neighbors is also considered. A series of computer experiments are conducted to illustrate the behavior of the model.

METRO-APEX Volume 9.1: Solid Waste Manager's Manual. Revised.

ERIC Educational Resources Information Center

University of Southern California, Los Angeles. COMEX Research Project.

The Solid Waste Manager's Manual is one of a set of twenty-one manuals used in METRO-APEX 1974, a computerized college and professional level, computer-supported, role-play, simulation exercise of a community with "normal" problems. Stress is placed on environmental quality considerations. APEX 1974 is an expansion of APEX--Air Pollution…

Model description document for a computer program for the emulation/simulation of a space station environmental control and life support system (ESCM)

NASA Technical Reports Server (NTRS)

Yanosy, James L.

1988-01-01

Emulation/Simulation Computer Model (ESCM) computes the transient performance of a Space Station air revitalization subsystem with carbon dioxide removal provided by a solid amine water desorbed subsystem called SAWD. This manual describes the mathematical modeling and equations used in the ESCM. For the system as a whole and for each individual component, the fundamental physical and chemical laws which govern their operations are presented. Assumptions are stated, and when necessary, data is presented to support empirically developed relationships.

Experimental Study and CFD Simulation of a 2D Circulating Fluidized Bed

NASA Astrophysics Data System (ADS)

Kallio, S.; Guldén, M.; Hermanson, A.

Computational fluid dynamics (CFD) gains popularity in fluidized bed modeling. For model validation, there is a need of detailed measurements under well-defined conditions. In the present study, experiments were carried out in a 40 em wide and 3 m high 2D circulating fluidized bed. Two experiments were simulated by means of the Eulerian multiphase models of the Fluent CFD software. The vertical pressure and solids volume fraction profiles and the solids circulation rate obtained from the simulation were compared to the experimental results. In addition, lateral volume fraction profiles could be compared. The simulated CFB flow patterns and the profiles obtained from simulations were in general in a good agreement with the experimental results.

Validation of a 2.5D CFD model for cylindrical gas–solids fluidized beds

DOE PAGES

Li, Tingwen

2015-09-25

The 2.5D model recently proposed by Li et al. (Li, T., Benyahia, S., Dietiker, J., Musser, J., and Sun, X., 2015. A 2.5D computational method to simulate cylindrical fluidized beds. Chemical Engineering Science. 123, 236-246.) was validated for two cylindrical gas-solids bubbling fluidized bed systems. Different types of particles tested under various flow conditions were simulated using the traditional 2D model and the 2.5D model. Detailed comparison against the experimental measurements on solid concentration and velocity were conducted. Comparing to the traditional Cartesian 2D flow simulation, the 2.5D model yielded better agreement with the experimental data especially for the solidmore » velocity prediction in the column wall region.« less

Shock-driven fluid-structure interaction for civil design

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

Wood, Stephen L; Deiterding, Ralf

The multiphysics fluid-structure interaction simulation of shock-loaded structures requires the dynamic coupling of a shock-capturing flow solver to a solid mechanics solver for large deformations. The Virtual Test Facility combines a Cartesian embedded boundary approach with dynamic mesh adaptation in a generic software framework of flow solvers using hydrodynamic finite volume upwind schemes that are coupled to various explicit finite element solid dynamics solvers (Deiterding et al., 2006). This paper gives a brief overview of the computational approach and presents first simulations that utilize the general purpose solid dynamics code DYNA3D for complex 3D structures of interest in civil engineering.more » Results from simulations of a reinforced column, highway bridge, multistory building, and nuclear reactor building are presented.« less

Analysis of mixed model in gear transmission based on ADAMS

NASA Astrophysics Data System (ADS)

Li, Xiufeng; Wang, Yabin

2012-09-01

The traditional method of mechanical gear driving simulation includes gear pair method and solid to solid contact method. The former has higher solving efficiency but lower results accuracy; the latter usually obtains higher precision of results while the calculation process is complex, also it is not easy to converge. Currently, most of the researches are focused on the description of geometric models and the definition of boundary conditions. However, none of them can solve the problems fundamentally. To improve the simulation efficiency while ensure the results with high accuracy, a mixed model method which uses gear tooth profiles to take the place of the solid gear to simulate gear movement is presented under these circumstances. In the process of modeling, build the solid models of the mechanism in the SolidWorks firstly; Then collect the point coordinates of outline curves of the gear using SolidWorks API and create fit curves in Adams based on the point coordinates; Next, adjust the position of those fitting curves according to the position of the contact area; Finally, define the loading conditions, boundary conditions and simulation parameters. The method provides gear shape information by tooth profile curves; simulates the mesh process through tooth profile curve to curve contact and offer mass as well as inertia data via solid gear models. This simulation process combines the two models to complete the gear driving analysis. In order to verify the validity of the method presented, both theoretical derivation and numerical simulation on a runaway escapement are conducted. The results show that the computational efficiency of the mixed model method is 1.4 times over the traditional method which contains solid to solid contact. Meanwhile, the simulation results are more closely to theoretical calculations. Consequently, mixed model method has a high application value regarding to the study of the dynamics of gear mechanism.

Overview of the Tusas Code for Simulation of Dendritic Solidification

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

Trainer, Amelia J.; Newman, Christopher Kyle; Francois, Marianne M.

2016-01-07

The aim of this project is to conduct a parametric investigation into the modeling of two dimensional dendrite solidification, using the phase field model. Specifically, we use the Tusas code, which is for coupled heat and phase-field simulation of dendritic solidification. Dendritic solidification, which may occur in the presence of an unstable solidification interface, results in treelike microstructures that often grow perpendicular to the rest of the growth front. The interface may become unstable if the enthalpy of the solid material is less than that of the liquid material, or if the solute is less soluble in solid than itmore » is in liquid, potentially causing a partition [1]. A key motivation behind this research is that a broadened understanding of phase-field formulation and microstructural developments can be utilized for macroscopic simulations of phase change. This may be directly implemented as a part of the Telluride project at Los Alamos National Laboratory (LANL), through which a computational additive manufacturing simulation tool is being developed, ultimately to become part of the Advanced Simulation and Computing Program within the U.S. Department of Energy [2].« less

Computational Fluid Dynamics Demonstration of Rigid Bodies in Motion

NASA Technical Reports Server (NTRS)

Camarena, Ernesto; Vu, Bruce T.

2011-01-01

The Design Analysis Branch (NE-Ml) at the Kennedy Space Center has not had the ability to accurately couple Rigid Body Dynamics (RBD) and Computational Fluid Dynamics (CFD). OVERFLOW-D is a flow solver that has been developed by NASA to have the capability to analyze and simulate dynamic motions with up to six Degrees of Freedom (6-DOF). Two simulations were prepared over the course of the internship to demonstrate 6DOF motion of rigid bodies under aerodynamic loading. The geometries in the simulations were based on a conceptual Space Launch System (SLS). The first simulation that was prepared and computed was the motion of a Solid Rocket Booster (SRB) as it separates from its core stage. To reduce computational time during the development of the simulation, only half of the physical domain with respect to the symmetry plane was simulated. Then a full solution was prepared and computed. The second simulation was a model of the SLS as it departs from a launch pad under a 20 knot crosswind. This simulation was reduced to Two Dimensions (2D) to reduce both preparation and computation time. By allowing 2-DOF for translations and 1-DOF for rotation, the simulation predicted unrealistic rotation. The simulation was then constrained to only allow translations.

Computational Modeling of 3D Tumor Growth and Angiogenesis for Chemotherapy Evaluation

PubMed Central

Tang, Lei; van de Ven, Anne L.; Guo, Dongmin; Andasari, Vivi; Cristini, Vittorio; Li, King C.; Zhou, Xiaobo

2014-01-01

Solid tumors develop abnormally at spatial and temporal scales, giving rise to biophysical barriers that impact anti-tumor chemotherapy. This may increase the expenditure and time for conventional drug pharmacokinetic and pharmacodynamic studies. In order to facilitate drug discovery, we propose a mathematical model that couples three-dimensional tumor growth and angiogenesis to simulate tumor progression for chemotherapy evaluation. This application-oriented model incorporates complex dynamical processes including cell- and vascular-mediated interstitial pressure, mass transport, angiogenesis, cell proliferation, and vessel maturation to model tumor progression through multiple stages including tumor initiation, avascular growth, and transition from avascular to vascular growth. Compared to pure mechanistic models, the proposed empirical methods are not only easy to conduct but can provide realistic predictions and calculations. A series of computational simulations were conducted to demonstrate the advantages of the proposed comprehensive model. The computational simulation results suggest that solid tumor geometry is related to the interstitial pressure, such that tumors with high interstitial pressure are more likely to develop dendritic structures than those with low interstitial pressure. PMID:24404145

Compilation of Abstracts for SC12 Conference Proceedings

NASA Technical Reports Server (NTRS)

Morello, Gina Francine (Compiler)

2012-01-01

1 A Breakthrough in Rotorcraft Prediction Accuracy Using Detached Eddy Simulation; 2 Adjoint-Based Design for Complex Aerospace Configurations; 3 Simulating Hypersonic Turbulent Combustion for Future Aircraft; 4 From a Roar to a Whisper: Making Modern Aircraft Quieter; 5 Modeling of Extended Formation Flight on High-Performance Computers; 6 Supersonic Retropropulsion for Mars Entry; 7 Validating Water Spray Simulation Models for the SLS Launch Environment; 8 Simulating Moving Valves for Space Launch System Liquid Engines; 9 Innovative Simulations for Modeling the SLS Solid Rocket Booster Ignition; 10 Solid Rocket Booster Ignition Overpressure Simulations for the Space Launch System; 11 CFD Simulations to Support the Next Generation of Launch Pads; 12 Modeling and Simulation Support for NASA's Next-Generation Space Launch System; 13 Simulating Planetary Entry Environments for Space Exploration Vehicles; 14 NASA Center for Climate Simulation Highlights; 15 Ultrascale Climate Data Visualization and Analysis; 16 NASA Climate Simulations and Observations for the IPCC and Beyond; 17 Next-Generation Climate Data Services: MERRA Analytics; 18 Recent Advances in High-Resolution Global Atmospheric Modeling; 19 Causes and Consequences of Turbulence in the Earths Protective Shield; 20 NASA Earth Exchange (NEX): A Collaborative Supercomputing Platform; 21 Powering Deep Space Missions: Thermoelectric Properties of Complex Materials; 22 Meeting NASA's High-End Computing Goals Through Innovation; 23 Continuous Enhancements to the Pleiades Supercomputer for Maximum Uptime; 24 Live Demonstrations of 100-Gbps File Transfers Across LANs and WANs; 25 Untangling the Computing Landscape for Climate Simulations; 26 Simulating Galaxies and the Universe; 27 The Mysterious Origin of Stellar Masses; 28 Hot-Plasma Geysers on the Sun; 29 Turbulent Life of Kepler Stars; 30 Modeling Weather on the Sun; 31 Weather on Mars: The Meteorology of Gale Crater; 32 Enhancing Performance of NASAs High-End Computing Applications; 33 Designing Curiosity's Perfect Landing on Mars; 34 The Search Continues: Kepler's Quest for Habitable Earth-Sized Planets.

Sources of spurious force oscillations from an immersed boundary method for moving-body problems

NASA Astrophysics Data System (ADS)

Lee, Jongho; Kim, Jungwoo; Choi, Haecheon; Yang, Kyung-Soo

2011-04-01

When a discrete-forcing immersed boundary method is applied to moving-body problems, it produces spurious force oscillations on a solid body. In the present study, we identify two sources of these force oscillations. One source is from the spatial discontinuity in the pressure across the immersed boundary when a grid point located inside a solid body becomes that of fluid with a body motion. The addition of mass source/sink together with momentum forcing proposed by Kim et al. [J. Kim, D. Kim, H. Choi, An immersed-boundary finite volume method for simulations of flow in complex geometries, Journal of Computational Physics 171 (2001) 132-150] reduces the spurious force oscillations by alleviating this pressure discontinuity. The other source is from the temporal discontinuity in the velocity at the grid points where fluid becomes solid with a body motion. The magnitude of velocity discontinuity decreases with decreasing the grid spacing near the immersed boundary. Four moving-body problems are simulated by varying the grid spacing at a fixed computational time step and at a constant CFL number, respectively. It is found that the spurious force oscillations decrease with decreasing the grid spacing and increasing the computational time step size, but they depend more on the grid spacing than on the computational time step size.

Rapid Ice-Sheet Changes and Mechanical Coupling to Solid-Earth/Sea-Level and Space Geodetic Observation

NASA Astrophysics Data System (ADS)

Adhikari, S.; Ivins, E. R.; Larour, E. Y.

2015-12-01

Perturbations in gravitational and rotational potentials caused by climate driven mass redistribution on the earth's surface, such as ice sheet melting and terrestrial water storage, affect the spatiotemporal variability in global and regional sea level. Here we present a numerically accurate, computationally efficient, high-resolution model for sea level. Unlike contemporary models that are based on spherical-harmonic formulation, the model can operate efficiently in a flexible embedded finite-element mesh system, thus capturing the physics operating at km-scale yet capable of simulating geophysical quantities that are inherently of global scale with minimal computational cost. One obvious application is to compute evolution of sea level fingerprints and associated geodetic and astronomical observables (e.g., geoid height, gravity anomaly, solid-earth deformation, polar motion, and geocentric motion) as a companion to a numerical 3-D thermo-mechanical ice sheet simulation, thus capturing global signatures of climate driven mass redistribution. We evaluate some important time-varying signatures of GRACE inferred ice sheet mass balance and continental hydrological budget; for example, we identify dominant sources of ongoing sea-level change at the selected tide gauge stations, and explain the relative contribution of different sources to the observed polar drift. We also report our progress on ice-sheet/solid-earth/sea-level model coupling efforts toward realistic simulation of Pine Island Glacier over the past several hundred years.

Development of automation and robotics for space via computer graphic simulation methods

NASA Technical Reports Server (NTRS)

Fernandez, Ken

1988-01-01

A robot simulation system, has been developed to perform automation and robotics system design studies. The system uses a procedure-oriented solid modeling language to produce a model of the robotic mechanism. The simulator generates the kinematics, inverse kinematics, dynamics, control, and real-time graphic simulations needed to evaluate the performance of the model. Simulation examples are presented, including simulation of the Space Station and the design of telerobotics for the Orbital Maneuvering Vehicle.

Utility of an emulation and simulation computer model for air revitalization system hardware design, development, and test

NASA Technical Reports Server (NTRS)

Yanosy, J. L.; Rowell, L. F.

1985-01-01

Efforts to make increasingly use of suitable computer programs in the design of hardware have the potential to reduce expenditures. In this context, NASA has evaluated the benefits provided by software tools through an application to the Environmental Control and Life Support (ECLS) system. The present paper is concerned with the benefits obtained by an employment of simulation tools in the case of the Air Revitalization System (ARS) of a Space Station life support system. Attention is given to the ARS functions and components, a computer program overview, a SAND (solid amine water desorbed) bed model description, a model validation, and details regarding the simulation benefits.

The Australian Computational Earth Systems Simulator

NASA Astrophysics Data System (ADS)

Mora, P.; Muhlhaus, H.; Lister, G.; Dyskin, A.; Place, D.; Appelbe, B.; Nimmervoll, N.; Abramson, D.

2001-12-01

Numerical simulation of the physics and dynamics of the entire earth system offers an outstanding opportunity for advancing earth system science and technology but represents a major challenge due to the range of scales and physical processes involved, as well as the magnitude of the software engineering effort required. However, new simulation and computer technologies are bringing this objective within reach. Under a special competitive national funding scheme to establish new Major National Research Facilities (MNRF), the Australian government together with a consortium of Universities and research institutions have funded construction of the Australian Computational Earth Systems Simulator (ACcESS). The Simulator or computational virtual earth will provide the research infrastructure to the Australian earth systems science community required for simulations of dynamical earth processes at scales ranging from microscopic to global. It will consist of thematic supercomputer infrastructure and an earth systems simulation software system. The Simulator models and software will be constructed over a five year period by a multi-disciplinary team of computational scientists, mathematicians, earth scientists, civil engineers and software engineers. The construction team will integrate numerical simulation models (3D discrete elements/lattice solid model, particle-in-cell large deformation finite-element method, stress reconstruction models, multi-scale continuum models etc) with geophysical, geological and tectonic models, through advanced software engineering and visualization technologies. When fully constructed, the Simulator aims to provide the software and hardware infrastructure needed to model solid earth phenomena including global scale dynamics and mineralisation processes, crustal scale processes including plate tectonics, mountain building, interacting fault system dynamics, and micro-scale processes that control the geological, physical and dynamic behaviour of earth systems. ACcESS represents a part of Australia's contribution to the APEC Cooperation for Earthquake Simulation (ACES) international initiative. Together with other national earth systems science initiatives including the Japanese Earth Simulator and US General Earthquake Model projects, ACcESS aims to provide a driver for scientific advancement and technological breakthroughs including: quantum leaps in understanding of earth evolution at global, crustal, regional and microscopic scales; new knowledge of the physics of crustal fault systems required to underpin the grand challenge of earthquake prediction; new understanding and predictive capabilities of geological processes such as tectonics and mineralisation.

Visualization and processing of computed solid-state NMR parameters: MagresView and MagresPython.

PubMed

Sturniolo, Simone; Green, Timothy F G; Hanson, Robert M; Zilka, Miri; Refson, Keith; Hodgkinson, Paul; Brown, Steven P; Yates, Jonathan R

2016-09-01

We introduce two open source tools to aid the processing and visualisation of ab-initio computed solid-state NMR parameters. The Magres file format for computed NMR parameters (as implemented in CASTEP v8.0 and QuantumEspresso v5.0.0) is implemented. MagresView is built upon the widely used Jmol crystal viewer, and provides an intuitive environment to display computed NMR parameters. It can provide simple pictorial representation of one- and two-dimensional NMR spectra as well as output a selected spin-system for exact simulations with dedicated spin-dynamics software. MagresPython provides a simple scripting environment to manipulate large numbers of computed NMR parameters to search for structural correlations. Copyright © 2016 The Authors. Published by Elsevier Inc. All rights reserved.

Edible fat structures at high solid fat concentrations: Evidence for the existence of oil-filled nanospaces

NASA Astrophysics Data System (ADS)

Peyronel, Fernanda; Quinn, Bonnie; Marangoni, Alejandro G.; Pink, David A.

2015-01-01

We have characterized the surfaces of grain boundaries in edible oils with high solid fat content by combining ultra-small angle x-ray scattering (USAXS) with theoretical modelling and computer simulation. Our results will lead to understand the solid structures formed at the time of manufacturing fats like confectionery fats as well as pave the way for the engineering of innovative fat products. Edible fats are complex semi-solid materials where a solid structure entraps liquid oil. It was not until USAXS combined with modelling was used that the nano- to meso-structures for systems with less than 20% solids were understood. The interpretation of those results utilized models of crystalline nanoplatelets represented by rigid close-packed flat aggregates made of spheres and was allowed to aggregate using the Metropolis Monte Carlo technique. Here, we report on systems containing between 50% and 90% solids. We modelled the solid phase as being formed from seeds onto which solids condensed thereby giving rise to oil-filled nanospaces. The models predicted that the system (a) exhibits structures with fractal dimensions approximately 2, (b) a broad peak somewhat masking that slope, and (c) for smaller values of q, indications that the structures with fractal dimension approximately 2 are uniformly distributed in space. The interpretation of the experimental data was completely driven by these results. The computer simulation predictions were used in conjunction with the USAXS observations to conclude that the systems studied scattered from oil-cavities with sizes between ˜800 and ˜16 000 Å and possessed rough 2-dimensional walls.

The simulation and experimental validation on gas-solid two phase flow in the riser of a dense fluidized bed

NASA Astrophysics Data System (ADS)

Wang, Xue-Yao; Jiang, Fan; Xu, Xiang; Wang, Sheng-Dian; Fan, Bao-Guo; Xiao, Yun-Han

2009-06-01

Gas-solid flow in dense CFB (circulating fluidized bed)) riser under the operating condition, superficial gas 15.5 m/s and solid flux 140 kg/m2s using Geldart B particles (sand) was investigated by experiments and CFD (computational fluid dynamics) simulation. The overall and local flow characteristics are determined using the axial pressure profiles and solid concentration profiles. The cold experimental results indicate that the axial solid concentration distribution contains a dilute region towards the up-middle zone and a dense region near the bottom and the top exit zones. The typical core-annulus structure and the back-mixing phenomenon near the wall of the riser can be observed. In addition, owing to the key role of the drag force of gas-solid phase, a revised drag force coefficient, based on the EMMS (energy-minimization multi-scale) model which can depict the heterogeneous character of gas-solid two phase flow, was proposed and coupled into the CFD control equations. In order to find an appropriate drag force model for the simulation of dense CFB riser, not only the revised drag force model but some other kinds of drag force model were used in the CFD. The flow structure, solid concentration, clusters phenomenon, fluctuation of two phases and axial pressure drop were analyzed. By comparing the experiment with the simulation, the results predicted by the EMMS drag model showed a better agreement with the experimental axial average pressure drop and apparent solid volume fraction, which proves that the revised drag force based on the EMMS model is an appropriate model for the dense CFB simulation.

Shear-induced aggregation or disaggregation in edible oils: Models, computer simulation, and USAXS measurements

NASA Astrophysics Data System (ADS)

Townsend, B.; Peyronel, F.; Callaghan-Patrachar, N.; Quinn, B.; Marangoni, A. G.; Pink, D. A.

2017-12-01

The effects of shear upon the aggregation of solid objects formed from solid triacylglycerols (TAGs) immersed in liquid TAG oils were modeled using Dissipative Particle Dynamics (DPD) and the predictions compared to experimental data using Ultra-Small Angle X-ray Scattering (USAXS). The solid components were represented by spheres interacting via attractive van der Waals forces and short range repulsive forces. A velocity was applied to the liquid particles nearest to the boundary, and Lees-Edwards boundary conditions were used to transmit this motion to non-boundary layers via dissipative interactions. The shear was created through the dissipative forces acting between liquid particles. Translational diffusion was simulated, and the Stokes-Einstein equation was used to relate DPD length and time scales to SI units for comparison with USAXS results. The SI values depended on how large the spherical particles were (250 nm vs. 25 nm). Aggregation was studied by (a) computing the Structure Function and (b) quantifying the number of pairs of solid spheres formed. Solid aggregation was found to be enhanced by low shear rates. As the shear rate was increased, a transition shear region was manifested in which aggregation was inhibited and shear banding was observed. Aggregation was inhibited, and eventually eliminated, by further increases in the shear rate. The magnitude of the transition region shear, γ˙ t, depended on the size of the solid particles, which was confirmed experimentally.

Simulation of reactive polydisperse sprays strongly coupled to unsteady flows in solid rocket motors: Efficient strategy using Eulerian Multi-Fluid methods

NASA Astrophysics Data System (ADS)

Sibra, A.; Dupays, J.; Murrone, A.; Laurent, F.; Massot, M.

2017-06-01

In this paper, we tackle the issue of the accurate simulation of evaporating and reactive polydisperse sprays strongly coupled to unsteady gaseous flows. In solid propulsion, aluminum particles are included in the propellant to improve the global performances but the distributed combustion of these droplets in the chamber is suspected to be a driving mechanism of hydrodynamic and acoustic instabilities. The faithful prediction of two-phase interactions is a determining step for future solid rocket motor optimization. When looking at saving computational ressources as required for industrial applications, performing reliable simulations of two-phase flow instabilities appears as a challenge for both modeling and scientific computing. The size polydispersity, which conditions the droplet dynamics, is a key parameter that has to be accounted for. For moderately dense sprays, a kinetic approach based on a statistical point of view is particularly appropriate. The spray is described by a number density function and its evolution follows a Williams-Boltzmann transport equation. To solve it, we use Eulerian Multi-Fluid methods, based on a continuous discretization of the size phase space into sections, which offer an accurate treatment of the polydispersion. The objective of this paper is threefold: first to derive a new Two Size Moment Multi-Fluid model that is able to tackle evaporating polydisperse sprays at low cost while accurately describing the main driving mechanisms, second to develop a dedicated evaporation scheme to treat simultaneously mass, moment and energy exchanges with the gas and between the sections. Finally, to design a time splitting operator strategy respecting both reactive two-phase flow physics and cost/accuracy ratio required for industrial computations. Using a research code, we provide 0D validations of the new scheme before assessing the splitting technique's ability on a reference two-phase flow acoustic case. Implemented in the industrial-oriented CEDRE code, all developments allow to simulate realistic solid rocket motor configurations featuring the first polydisperse reactive computations with a fully Eulerian method.

Simulations of solid-fluid coupling with application to crystal entrainment in vigorous convection

NASA Astrophysics Data System (ADS)

Suckale, J.; Elkins-Tanton, L. T.; Sethian, J.; Yu, J.

2009-12-01

Many problems in computational geophysics require the accurate coupling of a solid body to viscous flow. Examples range from understanding the role of highly crystalline magma for the dynamic of volcanic eruptions to crystal entrainment in magmatic flow and the emplacement of xenoliths. In this paper, we present and validate a numerical method for solid-fluid coupling. The algorithm relies on a two-step projection scheme: In the first step, we solve the multiple-phase Navier-Stokes or Stokes equation in both domains. In the second step, we project the velocity field in the solid domain onto a rigid-body motion by enforcing that the deformation tensor in the respective domain is zero. This procedure is also used to enforce the no-slip boundary condition on the solid-fluid interface. We perform several benchmark computations to validate our computations. More precisely, we investigate the formation of a wake behind both fixed and mobile cylinders and cuboids with and without imposed velocity fields in the fluid. These preliminary tests indicate that our code is able to simulate solid-fluid coupling for Reynolds numbers of up to 1000. Finally, we apply our method to the problem of crystal entrainment in vigorous convection. The interplay between sedimentation and re-entrainment of crystals in convective flow is of fundamental importance for understanding the compositional evolution of magmatic reservoirs of various sizes from small lava ponds to magma oceans at the planetary scale. Previous studies of this problem have focused primarily on laboratory experiments, often with conflicting conclusions. Our work is complementary to these prior studies as we model the competing processes of gravitational sedimentation and entrainment of crystals at the length scale of the size of the crystals.

Experimental and Modeling Studies of Plasma Injection by an Electrothermal Igniter Into a Solid Propellant Gun Charge

DTIC Science & Technology

2006-06-01

computed and measured pressure traces show significant pressure wave action and oscillations at early times. The simulations seem to overprotect ...significant pressure wave action and oscillations at early times. The simulations seem to overprotect both the early-time peak pressure at the rear

Extension of a coarse grained particle method to simulate heat transfer in fluidized beds

DOE PAGES

Lu, Liqiang; Morris, Aaron; Li, Tingwen; ...

2017-04-18

The heat transfer in a gas-solids fluidized bed is simulated with computational fluid dynamic-discrete element method (CFD-DEM) and coarse grained particle method (CGPM). In CGPM fewer numerical particles and their collisions are tracked by lumping several real particles into a computational parcel. Here, the assumption is that the real particles inside a coarse grained particle (CGP) are made from same species and share identical physical properties including density, diameter and temperature. The parcel-fluid convection term in CGPM is calculated using the same method as in DEM. For all other heat transfer mechanisms, we derive in this study mathematical expressions thatmore » relate the new heat transfer terms for CGPM to those traditionally derived in DEM. This newly derived CGPM model is verified and validated by comparing the results with CFD-DEM simulation results and experiment data. The numerical results compare well with experimental data for both hydrodynamics and temperature profiles. Finally, the proposed CGPM model can be used for fast and accurate simulations of heat transfer in large scale gas-solids fluidized beds.« less

Extension of a coarse grained particle method to simulate heat transfer in fluidized beds

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

Lu, Liqiang; Morris, Aaron; Li, Tingwen

The heat transfer in a gas-solids fluidized bed is simulated with computational fluid dynamic-discrete element method (CFD-DEM) and coarse grained particle method (CGPM). In CGPM fewer numerical particles and their collisions are tracked by lumping several real particles into a computational parcel. Here, the assumption is that the real particles inside a coarse grained particle (CGP) are made from same species and share identical physical properties including density, diameter and temperature. The parcel-fluid convection term in CGPM is calculated using the same method as in DEM. For all other heat transfer mechanisms, we derive in this study mathematical expressions thatmore » relate the new heat transfer terms for CGPM to those traditionally derived in DEM. This newly derived CGPM model is verified and validated by comparing the results with CFD-DEM simulation results and experiment data. The numerical results compare well with experimental data for both hydrodynamics and temperature profiles. Finally, the proposed CGPM model can be used for fast and accurate simulations of heat transfer in large scale gas-solids fluidized beds.« less

gpuSPHASE-A shared memory caching implementation for 2D SPH using CUDA

NASA Astrophysics Data System (ADS)

Winkler, Daniel; Meister, Michael; Rezavand, Massoud; Rauch, Wolfgang

2017-04-01

Smoothed particle hydrodynamics (SPH) is a meshless Lagrangian method that has been successfully applied to computational fluid dynamics (CFD), solid mechanics and many other multi-physics problems. Using the method to solve transport phenomena in process engineering requires the simulation of several days to weeks of physical time. Based on the high computational demand of CFD such simulations in 3D need a computation time of years so that a reduction to a 2D domain is inevitable. In this paper gpuSPHASE, a new open-source 2D SPH solver implementation for graphics devices, is developed. It is optimized for simulations that must be executed with thousands of frames per second to be computed in reasonable time. A novel caching algorithm for Compute Unified Device Architecture (CUDA) shared memory is proposed and implemented. The software is validated and the performance is evaluated for the well established dambreak test case.

Elastic constants from microscopic strain fluctuations

PubMed

Sengupta; Nielaba; Rao; Binder

2000-02-01

Fluctuations of the instantaneous local Lagrangian strain epsilon(ij)(r,t), measured with respect to a static "reference" lattice, are used to obtain accurate estimates of the elastic constants of model solids from atomistic computer simulations. The measured strains are systematically coarse-grained by averaging them within subsystems (of size L(b)) of a system (of total size L) in the canonical ensemble. Using a simple finite size scaling theory we predict the behavior of the fluctuations as a function of L(b)/L and extract elastic constants of the system in the thermodynamic limit at nonzero temperature. Our method is simple to implement, efficient, and general enough to be able to handle a wide class of model systems, including those with singular potentials without any essential modification. We illustrate the technique by computing isothermal elastic constants of "hard" and "soft" disk triangular solids in two dimensions from Monte Carlo and molecular dynamics simulations. We compare our results with those from earlier simulations and theory.

Numerical simulation of a full-loop circulating fluidized bed under different operating conditions

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

Xu, Yupeng; Musser, Jordan M.; Li, Tingwen

Both experimental and computational studies of the fluidization of high-density polyethylene (HDPE) particles in a small-scale full-loop circulating fluidized bed are conducted. Experimental measurements of pressure drop are taken at different locations along the bed. The solids circulation rate is measured with an advanced Particle Image Velocimetry (PIV) technique. The bed height of the quasi-static region in the standpipe is also measured. Comparative numerical simulations are performed with a Computational Fluid Dynamics solver utilizing a Discrete Element Method (CFD-DEM). This paper reports a detailed and direct comparison between CFD-DEM results and experimental data for realistic gas-solid fluidization in a full-loopmore » circulating fluidized bed system. The comparison reveals good agreement with respect to system component pressure drop and inventory height in the standpipe. In addition, the effect of different drag laws applied within the CFD simulation is examined and compared with experimental results.« less

Wide-angle x-ray scattering and solid-state nuclear magnetic resonance data combined to test models for cellulose microfibrils in mung bean cell walls.

PubMed

Newman, Roger H; Hill, Stefan J; Harris, Philip J

2013-12-01

A synchrotron wide-angle x-ray scattering study of mung bean (Vigna radiata) primary cell walls was combined with published solid-state nuclear magnetic resonance data to test models for packing of (1→4)-β-glucan chains in cellulose microfibrils. Computer-simulated peak shapes, calculated for 36-chain microfibrils with perfect order or uncorrelated disorder, were sharper than those in the experimental diffractogram. Introducing correlated disorder into the models broaden the simulated peaks but only when the disorder was increased to unrealistic magnitudes. Computer-simulated diffractograms, calculated for 24- and 18-chain models, showed good fits to experimental data. Particularly good fits to both x-ray and nuclear magnetic resonance data were obtained for collections of 18-chain models with mixed cross-sectional shapes and occasional twinning. Synthesis of 18-chain microfibrils is consistent with a model for cellulose-synthesizing complexes in which three cellulose synthase polypeptides form a particle and six particles form a rosette.

Computational studies of physical properties of Nb-Si based alloys

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

Ouyang, Lizhi

2015-04-16

The overall goal is to provide physical properties data supplementing experiments for thermodynamic modeling and other simulations such as phase filed simulation for microstructure and continuum simulations for mechanical properties. These predictive computational modeling and simulations may yield insights that can be used to guide materials design, processing, and manufacture. Ultimately, they may lead to usable Nb-Si based alloy which could play an important role in current plight towards greener energy. The main objectives of the proposed projects are: (1) developing a first principles method based supercell approach for calculating thermodynamic and mechanic properties of ordered crystals and disordered latticesmore » including solid solution; (2) application of the supercell approach to Nb-Si base alloy to compute physical properties data that can be used for thermodynamic modeling and other simulations to guide the optimal design of Nb-Si based alloy.« less

A model for including thermal conduction in molecular dynamics simulations

NASA Technical Reports Server (NTRS)

Wu, Yue; Friauf, Robert J.

1989-01-01

A technique is introduced for including thermal conduction in molecular dynamics simulations for solids. A model is developed to allow energy flow between the computational cell and the bulk of the solid when periodic boundary conditions cannot be used. Thermal conduction is achieved by scaling the velocities of atoms in a transitional boundary layer. The scaling factor is obtained from the thermal diffusivity, and the results show good agreement with the solution for a continuous medium at long times. The effects of different temperature and size of the system, and of variations in strength parameter, atomic mass, and thermal diffusivity were investigated. In all cases, no significant change in simulation results has been found.

Parallel Simulation of Three-Dimensional Free Surface Fluid Flow Problems

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

BAER,THOMAS A.; SACKINGER,PHILIP A.; SUBIA,SAMUEL R.

1999-10-14

Simulation of viscous three-dimensional fluid flow typically involves a large number of unknowns. When free surfaces are included, the number of unknowns increases dramatically. Consequently, this class of problem is an obvious application of parallel high performance computing. We describe parallel computation of viscous, incompressible, free surface, Newtonian fluid flow problems that include dynamic contact fines. The Galerkin finite element method was used to discretize the fully-coupled governing conservation equations and a ''pseudo-solid'' mesh mapping approach was used to determine the shape of the free surface. In this approach, the finite element mesh is allowed to deform to satisfy quasi-staticmore » solid mechanics equations subject to geometric or kinematic constraints on the boundaries. As a result, nodal displacements must be included in the set of unknowns. Other issues discussed are the proper constraints appearing along the dynamic contact line in three dimensions. Issues affecting efficient parallel simulations include problem decomposition to equally distribute computational work among a SPMD computer and determination of robust, scalable preconditioners for the distributed matrix systems that must be solved. Solution continuation strategies important for serial simulations have an enhanced relevance in a parallel coquting environment due to the difficulty of solving large scale systems. Parallel computations will be demonstrated on an example taken from the coating flow industry: flow in the vicinity of a slot coater edge. This is a three dimensional free surface problem possessing a contact line that advances at the web speed in one region but transitions to static behavior in another region. As such, a significant fraction of the computational time is devoted to processing boundary data. Discussion focuses on parallel speed ups for fixed problem size, a class of problems of immediate practical importance.« less

Random walk on lattices: Graph-theoretic approach to simulating long-range diffusion-attachment growth models

NASA Astrophysics Data System (ADS)

Limkumnerd, Surachate

2014-03-01

Interest in thin-film fabrication for industrial applications have driven both theoretical and computational aspects of modeling its growth. One of the earliest attempts toward understanding the morphological structure of a film's surface is through a class of solid-on-solid limited-mobility growth models such as the Family, Wolf-Villain, or Das Sarma-Tamborenea models, which have produced fascinating surface roughening behaviors. These models, however, restrict the motion of an incidence atom to be within the neighborhood of its landing site, which renders them inept for simulating long-distance surface diffusion such as that observed in thin-film growth using a molecular-beam epitaxy technique. Naive extension of these models by repeatedly applying the local diffusion rules for each hop to simulate large diffusion length can be computationally very costly when certain statistical aspects are demanded. We present a graph-theoretic approach to simulating a long-range diffusion-attachment growth model. Using the Markovian assumption and given a local diffusion bias, we derive the transition probabilities for a random walker to traverse from one lattice site to the others after a large, possibly infinite, number of steps. Only computation with linear-time complexity is required for the surface morphology calculation without other probabilistic measures. The formalism is applied, as illustrations, to simulate surface growth on a two-dimensional flat substrate and around a screw dislocation under the modified Wolf-Villain diffusion rule. A rectangular spiral ridge is observed in the latter case with a smooth front feature similar to that obtained from simulations using the well-known multiple registration technique. An algorithm for computing the inverse of a class of substochastic matrices is derived as a corollary.

Incorporating contact angles in the surface tension force with the ACES interface curvature scheme

NASA Astrophysics Data System (ADS)

Owkes, Mark

2017-11-01

In simulations of gas-liquid flows interacting with solid boundaries, the contact line dynamics effect the interface motion and flow field through the surface tension force. The surface tension force is directly proportional to the interface curvature and the problem of accurately imposing a contact angle must be incorporated into the interface curvature calculation. Many commonly used algorithms to compute interface curvatures (e.g., height function method) require extrapolating the interface, with defined contact angle, into the solid to allow for the calculation of a curvature near a wall. Extrapolating can be an ill-posed problem, especially in three-dimensions or when multiple contact lines are near each other. We have developed an accurate methodology to compute interface curvatures that allows for contact angles to be easily incorporated while avoiding extrapolation and the associated challenges. The method, known as Adjustable Curvature Evaluation Scale (ACES), leverages a least squares fit of a polynomial to points computed on the volume-of-fluid (VOF) representation of the gas-liquid interface. The method is tested by simulating canonical test cases and then applied to simulate the injection and motion of water droplets in a channel (relevant to PEM fuel cells).

A DMPA Langmuir monolayer study: from gas to solid phase. An atomistic description by molecular dynamics Simulation.

PubMed

Giner-Casares, J J; Camacho, L; Martín-Romero, M T; Cascales, J J López

2008-03-04

In this work, a DMPA Langmuir monolayer at the air/water interface was studied by molecular dynamics simulations. Thus, an atomistic picture of a Langmuir monolayer was drawn from its expanded gas phase to its final solid condensed one. In this sense, some properties of monolayers that were traditionally poorly or even not reproduced in computer simulations, such as lipid domain formation or pressure-area per lipid isotherm, were properly reproduced in this work. Thus, the physical laws that control the lipid domain formation in the gas phase and the structure of lipid monolayers from the gas to solid condensed phase were studied. Thanks to the atomistic information provided by the molecular dynamics simulations, we were able to add valuable information to the experimental description of these processes and to access experimental data related to the lipid monolayers in their expanded phase, which is difficult or inaccessible to study by experimental techniques. In this sense, properties such as lipids head hydration and lipid structure were studied.

A computer simulation of the afterburning processes occurring within solid rocket motor plumes in the troposphere

NASA Technical Reports Server (NTRS)

Gomberg, R. I.; Stewart, R. B.

1976-01-01

As part of a continuing study of the environmental effects of solid rocket motor (SRM) operations in the troposphere, a numerical model was used to simulate the afterburning processes occurring in solid rocket motor plumes and to predict the quantities of potentially harmful chemical species which are created. The calculations include the effects of finite-rate chemistry and turbulent mixing. It is found that the amount of NO produced is much less than the amount of HCl present in the plume, that chlorine will appear predominantly in the form of HCl although some molecular chlorine is present, and that combustion is complete as is evident from the predominance of carbon dioxide over carbon monoxide.

Solid H2 in the interstellar medium

NASA Astrophysics Data System (ADS)

Füglistaler, A.; Pfenniger, D.

2018-06-01

Context. Condensation of H2 in the interstellar medium (ISM) has long been seen as a possibility, either by deposition on dust grains or thanks to a phase transition combined with self-gravity. H2 condensation might explain the observed low efficiency of star formation and might help to hide baryons in spiral galaxies. Aims: Our aim is to quantify the solid fraction of H2 in the ISM due to a phase transition including self-gravity for different densities and temperatures in order to use the results in more complex simulations of the ISM as subgrid physics. Methods: We used molecular dynamics simulations of fluids at different temperatures and densities to study the formation of solids. Once the simulations reached a steady state, we calculated the solid mass fraction, energy increase, and timescales. By determining the power laws measured over several orders of magnitude, we extrapolated to lower densities the higher density fluids that can be simulated with current computers. Results: The solid fraction and energy increase of fluids in a phase transition are above 0.1 and do not follow a power law. Fluids out of a phase transition are still forming a small amount of solids due to chance encounters of molecules. The solid mass fraction and energy increase of these fluids are linearly dependent on density and can easily be extrapolated. The timescale is below one second, the condensation can be considered instantaneous. Conclusions: The presence of solid H2 grains has important dynamic implications on the ISM as they may be the building blocks for larger solid bodies when gravity is included. We provide the solid mass fraction, energy increase, and timescales for high density fluids and extrapolation laws for lower densities.

A 2.5D Computational Method to Simulate Cylindrical Fluidized Beds

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

Li, Tingwen; Benyahia, Sofiane; Dietiker, Jeff

2015-02-17

In this paper, the limitations of axisymmetric and Cartesian two-dimensional (2D) simulations of cylindrical gas-solid fluidized beds are discussed. A new method has been proposed to carry out pseudo-two-dimensional (2.5D) simulations of a cylindrical fluidized bed by appropriately combining computational domains of Cartesian 2D and axisymmetric simulations. The proposed method was implemented in the open-source code MFIX and applied to the simulation of a lab-scale bubbling fluidized bed with necessary sensitivity study. After a careful grid study to ensure the numerical results are grid independent, detailed comparisons of the flow hydrodynamics were presented against axisymmetric and Cartesian 2D simulations. Furthermore,more » the 2.5D simulation results have been compared to the three-dimensional (3D) simulation for evaluation. This new approach yields better agreement with the 3D simulation results than with axisymmetric and Cartesian 2D simulations.« less

Consider a non-spherical elephant: computational fluid dynamics simulations of heat transfer coefficients and drag verified using wind tunnel experiments.

PubMed

Dudley, Peter N; Bonazza, Riccardo; Porter, Warren P

2013-07-01

Animal momentum and heat transfer analysis has historically used direct animal measurements or approximations to calculate drag and heat transfer coefficients. Research can now use modern 3D rendering and computational fluid dynamics software to simulate animal-fluid interactions. Key questions are the level of agreement between simulations and experiments and how superior they are to classical approximations. In this paper we compared experimental and simulated heat transfer and drag calculations on a scale model solid aluminum African elephant casting. We found good agreement between experimental and simulated data and large differences from classical approximations. We used the simulation results to calculate coefficients for heat transfer and drag of the elephant geometry. Copyright © 2013 Wiley Periodicals, Inc.

Droplet flow along the wall of rectangular channel with gradient of wettability

NASA Astrophysics Data System (ADS)

Kupershtokh, A. L.

2018-03-01

The lattice Boltzmann equations (LBE) method (LBM) is applicable for simulating the multiphysics problems of fluid flows with free boundaries, taking into account the viscosity, surface tension, evaporation and wetting degree of a solid surface. Modeling of the nonstationary motion of a drop of liquid along a solid surface with a variable level of wettability is carried out. For the computer simulation of such a problem, the three-dimensional lattice Boltzmann equations method D3Q19 is used. The LBE method allows us to parallelize the calculations on multiprocessor graphics accelerators using the CUDA programming technology.

Thermal Simulation of Switching Pulses in an Insulated Gate Bipolar Transistor (IGBT) Power Module

DTIC Science & Technology

2015-02-01

executed with SolidWorks Flow Simulation , a computational fluid-dynamics code. The graph in Fig. 2 shows the timing and amplitudes of power pulses...defined a convective flow of air perpendicular to the bottom surface of the mounting plate, with a velocity of 10 ft/s. The thermal simulations were...Thermal Simulation of Switching Pulses in an Insulated Gate Bipolar Transistor (IGBT) Power Module by Gregory K Ovrebo ARL-TR-7210

Phase-field modeling of diffusional phase behaviors of solid surfaces: A case study of phase-separating Li XFePO 4 electrode particles

DOE PAGES

Heo, Tae Wook; Chen, Long-Qing; Wood, Brandon C.

2015-04-08

In this paper, we present a comprehensive phase-field model for simulating diffusion-mediated kinetic phase behaviors near the surface of a solid particle. The model incorporates elastic inhomogeneity and anisotropy, diffusion mobility anisotropy, interfacial energy anisotropy, and Cahn–Hilliard diffusion kinetics. The free energy density function is formulated based on the regular solution model taking into account the possible solute-surface interaction near the surface. The coherency strain energy is computed using the Fourier-spectral iterative-perturbation method due to the strong elastic inhomogeneity with a zero surface traction boundary condition. Employing a phase-separating Li XFePO 4 electrode particle for Li-ion batteries as a modelmore » system, we perform parametric three-dimensional computer simulations. The model permits the observation of surface phase behaviors that are different from the bulk counterpart. For instance, it reproduces the theoretically well-established surface modes of spinodal decomposition of an unstable solid solution: the surface mode of coherent spinodal decomposition and the surface-directed spinodal decomposition mode. We systematically investigate the influences of major factors on the kinetic surface phase behaviors during the diffusional process. Finally, our simulation study provides insights for tailoring the internal phase microstructure of a particle by controlling the surface phase morphology.« less

Fast Photon Monte Carlo for Water Cherenkov Detectors

NASA Astrophysics Data System (ADS)

Latorre, Anthony; Seibert, Stanley

2012-03-01

We present Chroma, a high performance optical photon simulation for large particle physics detectors, such as the water Cerenkov far detector option for LBNE. This software takes advantage of the CUDA parallel computing platform to propagate photons using modern graphics processing units. In a computer model of a 200 kiloton water Cerenkov detector with 29,000 photomultiplier tubes, Chroma can propagate 2.5 million photons per second, around 200 times faster than the same simulation with Geant4. Chroma uses a surface based approach to modeling geometry which offers many benefits over a solid based modelling approach which is used in other simulations like Geant4.

Coupled circuit numerical analysis of eddy currents in an open MRI system.

PubMed

Akram, Md Shahadat Hossain; Terada, Yasuhiko; Keiichiro, Ishi; Kose, Katsumi

2014-08-01

We performed a new coupled circuit numerical simulation of eddy currents in an open compact magnetic resonance imaging (MRI) system. Following the coupled circuit approach, the conducting structures were divided into subdomains along the length (or width) and the thickness, and by implementing coupled circuit concepts we have simulated transient responses of eddy currents for subdomains in different locations. We implemented the Eigen matrix technique to solve the network of coupled differential equations to speed up our simulation program. On the other hand, to compute the coupling relations between the biplanar gradient coil and any other conducting structure, we implemented the solid angle form of Ampere's law. We have also calculated the solid angle for three dimensions to compute inductive couplings in any subdomain of the conducting structures. Details of the temporal and spatial distribution of the eddy currents were then implemented in the secondary magnetic field calculation by the Biot-Savart law. In a desktop computer (Programming platform: Wolfram Mathematica 8.0®, Processor: Intel(R) Core(TM)2 Duo E7500 @ 2.93GHz; OS: Windows 7 Professional; Memory (RAM): 4.00GB), it took less than 3min to simulate the entire calculation of eddy currents and fields, and approximately 6min for X-gradient coil. The results are given in the time-space domain for both the direct and the cross-terms of the eddy current magnetic fields generated by the Z-gradient coil. We have also conducted free induction decay (FID) experiments of eddy fields using a nuclear magnetic resonance (NMR) probe to verify our simulation results. The simulation results were found to be in good agreement with the experimental results. In this study we have also conducted simulations for transient and spatial responses of secondary magnetic field induced by X-gradient coil. Our approach is fast and has much less computational complexity than the conventional electromagnetic numerical simulation methods. Copyright © 2014 Elsevier Inc. All rights reserved.

Fluid-solid coupled simulation of the ignition transient of solid rocket motor

NASA Astrophysics Data System (ADS)

Li, Qiang; Liu, Peijin; He, Guoqiang

2015-05-01

The first period of the solid rocket motor operation is the ignition transient, which involves complex processes and, according to chronological sequence, can be divided into several stages, namely, igniter jet injection, propellant heating and ignition, flame spreading, chamber pressurization and solid propellant deformation. The ignition transient should be comprehensively analyzed because it significantly influences the overall performance of the solid rocket motor. A numerical approach is presented in this paper for simulating the fluid-solid interaction problems in the ignition transient of the solid rocket motor. In the proposed procedure, the time-dependent numerical solutions of the governing equations of internal compressible fluid flow are loosely coupled with those of the geometrical nonlinearity problems to determine the propellant mechanical response and deformation. The well-known Zeldovich-Novozhilov model was employed to model propellant ignition and combustion. The fluid-solid coupling interface data interpolation scheme and coupling instance for different computational agents were also reported. Finally, numerical validation was performed, and the proposed approach was applied to the ignition transient of one laboratory-scale solid rocket motor. For the application, the internal ballistics were obtained from the ground hot firing test, and comparisons were made. Results show that the integrated framework allows us to perform coupled simulations of the propellant ignition, strong unsteady internal fluid flow, and propellant mechanical response in SRMs with satisfactory stability and efficiency and presents a reliable and accurate solution to complex multi-physics problems.

Structure identification methods for atomistic simulations of crystalline materials

DOE PAGES

Stukowski, Alexander

2012-05-28

Here, we discuss existing and new computational analysis techniques to classify local atomic arrangements in large-scale atomistic computer simulations of crystalline solids. This article includes a performance comparison of typical analysis algorithms such as common neighbor analysis (CNA), centrosymmetry analysis, bond angle analysis, bond order analysis and Voronoi analysis. In addition we propose a simple extension to the CNA method that makes it suitable for multi-phase systems. Finally, we introduce a new structure identification algorithm, the neighbor distance analysis, which is designed to identify atomic structure units in grain boundaries.

A Review of Computational Methods in Materials Science: Examples from Shock-Wave and Polymer Physics

PubMed Central

Steinhauser, Martin O.; Hiermaier, Stefan

2009-01-01

This review discusses several computational methods used on different length and time scales for the simulation of material behavior. First, the importance of physical modeling and its relation to computer simulation on multiscales is discussed. Then, computational methods used on different scales are shortly reviewed, before we focus on the molecular dynamics (MD) method. Here we survey in a tutorial-like fashion some key issues including several MD optimization techniques. Thereafter, computational examples for the capabilities of numerical simulations in materials research are discussed. We focus on recent results of shock wave simulations of a solid which are based on two different modeling approaches and we discuss their respective assets and drawbacks with a view to their application on multiscales. Then, the prospects of computer simulations on the molecular length scale using coarse-grained MD methods are covered by means of examples pertaining to complex topological polymer structures including star-polymers, biomacromolecules such as polyelectrolytes and polymers with intrinsic stiffness. This review ends by highlighting new emerging interdisciplinary applications of computational methods in the field of medical engineering where the application of concepts of polymer physics and of shock waves to biological systems holds a lot of promise for improving medical applications such as extracorporeal shock wave lithotripsy or tumor treatment. PMID:20054467

Experimental Adiabatic Quantum Factorization under Ambient Conditions Based on a Solid-State Single Spin System.

PubMed

Xu, Kebiao; Xie, Tianyu; Li, Zhaokai; Xu, Xiangkun; Wang, Mengqi; Ye, Xiangyu; Kong, Fei; Geng, Jianpei; Duan, Changkui; Shi, Fazhan; Du, Jiangfeng

2017-03-31

The adiabatic quantum computation is a universal and robust method of quantum computing. In this architecture, the problem can be solved by adiabatically evolving the quantum processor from the ground state of a simple initial Hamiltonian to that of a final one, which encodes the solution of the problem. Adiabatic quantum computation has been proved to be a compatible candidate for scalable quantum computation. In this Letter, we report on the experimental realization of an adiabatic quantum algorithm on a single solid spin system under ambient conditions. All elements of adiabatic quantum computation, including initial state preparation, adiabatic evolution (simulated by optimal control), and final state read-out, are realized experimentally. As an example, we found the ground state of the problem Hamiltonian S_{z}I_{z} on our adiabatic quantum processor, which can be mapped to the factorization of 35 into its prime factors 5 and 7.

Experimental Adiabatic Quantum Factorization under Ambient Conditions Based on a Solid-State Single Spin System

NASA Astrophysics Data System (ADS)

Xu, Kebiao; Xie, Tianyu; Li, Zhaokai; Xu, Xiangkun; Wang, Mengqi; Ye, Xiangyu; Kong, Fei; Geng, Jianpei; Duan, Changkui; Shi, Fazhan; Du, Jiangfeng

2017-03-01

The adiabatic quantum computation is a universal and robust method of quantum computing. In this architecture, the problem can be solved by adiabatically evolving the quantum processor from the ground state of a simple initial Hamiltonian to that of a final one, which encodes the solution of the problem. Adiabatic quantum computation has been proved to be a compatible candidate for scalable quantum computation. In this Letter, we report on the experimental realization of an adiabatic quantum algorithm on a single solid spin system under ambient conditions. All elements of adiabatic quantum computation, including initial state preparation, adiabatic evolution (simulated by optimal control), and final state read-out, are realized experimentally. As an example, we found the ground state of the problem Hamiltonian SzIz on our adiabatic quantum processor, which can be mapped to the factorization of 35 into its prime factors 5 and 7.

CFD simulation of a dry scroll vacuum pump with clearances, solid heating and thermal deformation

NASA Astrophysics Data System (ADS)

Spille-Kohoff, A.; Hesse, J.; Andres, R.; Hetze, F.

2017-08-01

Although dry scroll vacuum pumps (DSPV) are essential devices in many different industrial processes, the CFD simulation of such pumps is not widely used and often restricted to simplified cases due to its complexity: The working principle with a fixed and an orbiting scroll leads to working chambers that are changing in time and are connected through moving small radial and axial clearances in the range of 10 to 100 μm. Due to the low densities and low mass flow rates in vacuum pumps, it is important to include heat transfer towards and inside the solid components. Solid heating is very slow compared to the scroll revolution speed and the gas behaviour, thus a special workflow is necessary to reach the working conditions in reasonable simulation times. The resulting solid temperature is then used to compute the thermal deformation, which usually results in gap size changes that influence leakage flows. In this paper, setup steps and results for the simulation of a DSVP are shown and compared to theoretical and experimental results. The time-varying working chambers are meshed with TwinMesh, a hexahedral meshing programme for positive displacement machines. The CFD simulation with ANSYS CFX accounts for gas flow with compressibility and turbulence effects, conjugate heat transfer between gas and solids, and leakage flows through the clearances. Time-resolved results for torques, chamber pressure, mass flow, and heat flow between gas and solids are shown, as well as time- and space-resolved results for pressure, velocity, and temperature for different operating conditions of the DSVP.

Application of parallel distributed Lagrange multiplier technique to simulate coupled Fluid-Granular flows in pipes with varying Cross-Sectional area

DOE PAGES

Kanarska, Yuliya; Walton, Otis

2015-11-30

Fluid-granular flows are common phenomena in nature and industry. Here, an efficient computational technique based on the distributed Lagrange multiplier method is utilized to simulate complex fluid-granular flows. Each particle is explicitly resolved on an Eulerian grid as a separate domain, using solid volume fractions. The fluid equations are solved through the entire computational domain, however, Lagrange multiplier constrains are applied inside the particle domain such that the fluid within any volume associated with a solid particle moves as an incompressible rigid body. The particle–particle interactions are implemented using explicit force-displacement interactions for frictional inelastic particles similar to the DEMmore » method with some modifications using the volume of an overlapping region as an input to the contact forces. Here, a parallel implementation of the method is based on the SAMRAI (Structured Adaptive Mesh Refinement Application Infrastructure) library.« less

Hybrid Seminumerical Simulation Scheme to Predict Transducer Outputs of Acoustic Microscopes.

PubMed

Nierla, Michael; Rupitsch, Stefan J

2016-02-01

We present a seminumerical simulation method called SIRFEM, which enables the efficient prediction of high-frequency transducer outputs. In particular, this is important for acoustic microscopy where the specimen under investigation is immersed in a coupling fluid. Conventional finite-element (FE) simulations for such applications would consume too much computational power due to the required spatial and temporal discretization, especially for the coupling fluid between ultrasonic transducer and specimen. However, FE simulations are in most cases essential to consider the mode conversion at and inside the solid specimen as well as the wave propagation in its interior. SIRFEM reduces the computational effort of pure FE simulations by treating only the solid specimen and a small part of the fluid layer with FE. The propagation in the coupling fluid from transducer to specimen and back is processed by the so-called spatial impulse response (SIR). Through this hybrid approach, the number of elements as well as the number of time steps for the FE simulation can be reduced significantly, as it is presented for an axis-symmetric setup. Three B-mode images of a plane 2-D setup-computed at a transducer center frequency of 20 MHz-show that SIRFEM is, furthermore, able to predict reflections at inner structures as well as multiple reflections between those structures and the specimen's surface. For the purpose of a pure 2-D setup, the SIR of a curved-line transducer is derived and compared to the response function of a cylindrically focused aperture of negligible extend in the third spatial dimension.

Quantitative computer simulations of extraterrestrial processing operations

NASA Technical Reports Server (NTRS)

Vincent, T. L.; Nikravesh, P. E.

1989-01-01

The automation of a small, solid propellant mixer was studied. Temperature control is under investigation. A numerical simulation of the system is under development and will be tested using different control options. Control system hardware is currently being put into place. The construction of mathematical models and simulation techniques for understanding various engineering processes is also studied. Computer graphics packages were utilized for better visualization of the simulation results. The mechanical mixing of propellants is examined. Simulation of the mixing process is being done to study how one can control for chaotic behavior to meet specified mixing requirements. An experimental mixing chamber is also being built. It will allow visual tracking of particles under mixing. The experimental unit will be used to test ideas from chaos theory, as well as to verify simulation results. This project has applications to extraterrestrial propellant quality and reliability.

Application of process tomography in gas-solid fluidised beds in different scales and structures

NASA Astrophysics Data System (ADS)

Wang, H. G.; Che, H. Q.; Ye, J. M.; Tu, Q. Y.; Wu, Z. P.; Yang, W. Q.; Ocone, R.

2018-04-01

Gas-solid fluidised beds are commonly used in particle-related processes, e.g. for coal combustion and gasification in the power industry, and the coating and granulation process in the pharmaceutical industry. Because the operation efficiency depends on the gas-solid flow characteristics, it is necessary to investigate the flow behaviour. This paper is about the application of process tomography, including electrical capacitance tomography (ECT) and microwave tomography (MWT), in multi-scale gas-solid fluidisation processes in the pharmaceutical and power industries. This is the first time that both ECT and MWT have been applied for this purpose in multi-scale and complex structure. To evaluate the sensor design and image reconstruction and to investigate the effects of sensor structure and dimension on the image quality, a normalised sensitivity coefficient is introduced. In the meantime, computational fluid dynamic (CFD) analysis based on a computational particle fluid dynamic (CPFD) model and a two-phase fluid model (TFM) is used. Part of the CPFD-TFM simulation results are compared and validated by experimental results from ECT and/or MWT. By both simulation and experiment, the complex flow hydrodynamic behaviour in different scales is analysed. Time-series capacitance data are analysed both in time and frequency domains to reveal the flow characteristics.

Theory of amorphous ices.

PubMed

Limmer, David T; Chandler, David

2014-07-01

We derive a phase diagram for amorphous solids and liquid supercooled water and explain why the amorphous solids of water exist in several different forms. Application of large-deviation theory allows us to prepare such phases in computer simulations. Along with nonequilibrium transitions between the ergodic liquid and two distinct amorphous solids, we establish coexistence between these two amorphous solids. The phase diagram we predict includes a nonequilibrium triple point where two amorphous phases and the liquid coexist. Whereas the amorphous solids are long-lived and slowly aging glasses, their melting can lead quickly to the formation of crystalline ice. Further, melting of the higher density amorphous solid at low pressures takes place in steps, transitioning to the lower-density glass before accessing a nonequilibrium liquid from which ice coarsens.

A variational approach to multi-phase motion of gas, liquid and solid based on the level set method

NASA Astrophysics Data System (ADS)

Yokoi, Kensuke

2009-07-01

We propose a simple and robust numerical algorithm to deal with multi-phase motion of gas, liquid and solid based on the level set method [S. Osher, J.A. Sethian, Front propagating with curvature-dependent speed: Algorithms based on Hamilton-Jacobi formulation, J. Comput. Phys. 79 (1988) 12; M. Sussman, P. Smereka, S. Osher, A level set approach for capturing solution to incompressible two-phase flow, J. Comput. Phys. 114 (1994) 146; J.A. Sethian, Level Set Methods and Fast Marching Methods, Cambridge University Press, 1999; S. Osher, R. Fedkiw, Level Set Methods and Dynamics Implicit Surface, Applied Mathematical Sciences, vol. 153, Springer, 2003]. In Eulerian framework, to simulate interaction between a moving solid object and an interfacial flow, we need to define at least two functions (level set functions) to distinguish three materials. In such simulations, in general two functions overlap and/or disagree due to numerical errors such as numerical diffusion. In this paper, we resolved the problem using the idea of the active contour model [M. Kass, A. Witkin, D. Terzopoulos, Snakes: active contour models, International Journal of Computer Vision 1 (1988) 321; V. Caselles, R. Kimmel, G. Sapiro, Geodesic active contours, International Journal of Computer Vision 22 (1997) 61; G. Sapiro, Geometric Partial Differential Equations and Image Analysis, Cambridge University Press, 2001; R. Kimmel, Numerical Geometry of Images: Theory, Algorithms, and Applications, Springer-Verlag, 2003] introduced in the field of image processing.

electromagnetics, eddy current, computer codes

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

Gartling, David

TORO Version 4 is designed for finite element analysis of steady, transient and time-harmonic, multi-dimensional, quasi-static problems in electromagnetics. The code allows simulation of electrostatic fields, steady current flows, magnetostatics and eddy current problems in plane or axisymmetric, two-dimensional geometries. TORO is easily coupled to heat conduction and solid mechanics codes to allow multi-physics simulations to be performed.

Discrete Particle Method for Simulating Hypervelocity Impact Phenomena.

PubMed

Watson, Erkai; Steinhauser, Martin O

2017-04-02

In this paper, we introduce a computational model for the simulation of hypervelocity impact (HVI) phenomena which is based on the Discrete Element Method (DEM). Our paper constitutes the first application of DEM to the modeling and simulating of impact events for velocities beyond 5 kms -1 . We present here the results of a systematic numerical study on HVI of solids. For modeling the solids, we use discrete spherical particles that interact with each other via potentials. In our numerical investigations we are particularly interested in the dynamics of material fragmentation upon impact. We model a typical HVI experiment configuration where a sphere strikes a thin plate and investigate the properties of the resulting debris cloud. We provide a quantitative computational analysis of the resulting debris cloud caused by impact and a comprehensive parameter study by varying key parameters of our model. We compare our findings from the simulations with recent HVI experiments performed at our institute. Our findings are that the DEM method leads to very stable, energy-conserving simulations of HVI scenarios that map the experimental setup where a sphere strikes a thin plate at hypervelocity speed. Our chosen interaction model works particularly well in the velocity range where the local stresses caused by impact shock waves markedly exceed the ultimate material strength.

Discrete Particle Method for Simulating Hypervelocity Impact Phenomena

PubMed Central

Watson, Erkai; Steinhauser, Martin O.

2017-01-01

In this paper, we introduce a computational model for the simulation of hypervelocity impact (HVI) phenomena which is based on the Discrete Element Method (DEM). Our paper constitutes the first application of DEM to the modeling and simulating of impact events for velocities beyond 5 kms−1. We present here the results of a systematic numerical study on HVI of solids. For modeling the solids, we use discrete spherical particles that interact with each other via potentials. In our numerical investigations we are particularly interested in the dynamics of material fragmentation upon impact. We model a typical HVI experiment configuration where a sphere strikes a thin plate and investigate the properties of the resulting debris cloud. We provide a quantitative computational analysis of the resulting debris cloud caused by impact and a comprehensive parameter study by varying key parameters of our model. We compare our findings from the simulations with recent HVI experiments performed at our institute. Our findings are that the DEM method leads to very stable, energy–conserving simulations of HVI scenarios that map the experimental setup where a sphere strikes a thin plate at hypervelocity speed. Our chosen interaction model works particularly well in the velocity range where the local stresses caused by impact shock waves markedly exceed the ultimate material strength. PMID:28772739

A method of solid-solid phase equilibrium calculation by molecular dynamics

NASA Astrophysics Data System (ADS)

Karavaev, A. V.; Dremov, V. V.

2016-12-01

A method for evaluation of solid-solid phase equilibrium curves in molecular dynamics simulation for a given model of interatomic interaction is proposed. The method allows to calculate entropies of crystal phases and provides an accuracy comparable with that of the thermodynamic integration method by Frenkel and Ladd while it is much simpler in realization and less intense computationally. The accuracy of the proposed method was demonstrated in MD calculations of entropies for EAM potential for iron and for MEAM potential for beryllium. The bcc-hcp equilibrium curves for iron calculated for the EAM potential by the thermodynamic integration method and by the proposed one agree quite well.

Wide-Angle X-Ray Scattering and Solid-State Nuclear Magnetic Resonance Data Combined to Test Models for Cellulose Microfibrils in Mung Bean Cell Walls1

PubMed Central

Newman, Roger H.; Hill, Stefan J.; Harris, Philip J.

2013-01-01

A synchrotron wide-angle x-ray scattering study of mung bean (Vigna radiata) primary cell walls was combined with published solid-state nuclear magnetic resonance data to test models for packing of (1→4)-β-glucan chains in cellulose microfibrils. Computer-simulated peak shapes, calculated for 36-chain microfibrils with perfect order or uncorrelated disorder, were sharper than those in the experimental diffractogram. Introducing correlated disorder into the models broaden the simulated peaks but only when the disorder was increased to unrealistic magnitudes. Computer-simulated diffractograms, calculated for 24- and 18-chain models, showed good fits to experimental data. Particularly good fits to both x-ray and nuclear magnetic resonance data were obtained for collections of 18-chain models with mixed cross-sectional shapes and occasional twinning. Synthesis of 18-chain microfibrils is consistent with a model for cellulose-synthesizing complexes in which three cellulose synthase polypeptides form a particle and six particles form a rosette. PMID:24154621

Simulation of granular and gas-solid flows using discrete element method

NASA Astrophysics Data System (ADS)

Boyalakuntla, Dhanunjay S.

2003-10-01

In recent years there has been increased research activity in the experimental and numerical study of gas-solid flows. Flows of this type have numerous applications in the energy, pharmaceuticals, and chemicals process industries. Typical applications include pulverized coal combustion, flow and heat transfer in bubbling and circulating fluidized beds, hopper and chute flows, pneumatic transport of pharmaceutical powders and pellets, and many more. The present work addresses the study of gas-solid flows using computational fluid dynamics (CFD) techniques and discrete element simulation methods (DES) combined. Many previous studies of coupled gas-solid flows have been performed assuming the solid phase as a continuum with averaged properties and treating the gas-solid flow as constituting of interpenetrating continua. Instead, in the present work, the gas phase flow is simulated using continuum theory and the solid phase flow is simulated using DES. DES treats each solid particle individually, thus accounting for its dynamics due to particle-particle interactions, particle-wall interactions as well as fluid drag and buoyancy. The present work involves developing efficient DES methods for dense granular flow and coupling this simulation to continuum simulations of the gas phase flow. Simulations have been performed to observe pure granular behavior in vibrating beds. Benchmark cases have been simulated and the results obtained match the published literature. The dimensionless acceleration amplitude and the bed height are the parameters governing bed behavior. Various interesting behaviors such as heaping, round and cusp surface standing waves, as well as kinks, have been observed for different values of the acceleration amplitude for a given bed height. Furthermore, binary granular mixtures (granular mixtures with two particle sizes) in a vibrated bed have also been studied. Gas-solid flow simulations have been performed to study fluidized beds. Benchmark 2D fluidized bed simulations have been performed and the results have been shown to satisfactorily compare with those published in the literature. A comprehensive study of the effect of drag correlations on the simulation of fluidized beds has been performed. It has been found that nearly all the drag correlations studied make similar predictions of global quantities such as the time-dependent pressure drop, bubbling frequency and growth. In conclusion, discrete element simulation has been successfully coupled to continuum gas-phase. Though all the results presented in the thesis are two-dimensional, the present implementation is completely three dimensional and can be used to study 3D fluidized beds to aid in better design and understanding. Other industrially important phenomena like particle coating, coal gasification etc., and applications in emerging areas such as nano-particle/fluid mixtures can also be studied through this type of simulation. (Abstract shortened by UMI.)

Unraveling the electrolyte properties of Na3SbS4 through computation and experiment

NASA Astrophysics Data System (ADS)

Rush, Larry E.; Hood, Zachary D.; Holzwarth, N. A. W.

2017-12-01

Solid-state sodium electrolytes are expected to improve next-generation batteries on the basis of favorable energy density and reduced cost. Na3SbS4 represents a new solid-state ion conductor with high ionic conductivities in the mS/cm range. Here, we explore the tetragonal phase of Na3SbS4 and its interface with metallic sodium anode using a combination of experiments and first-principles calculations. The computed Na-ion vacancy migration energies of 0.1 eV are smaller than the value inferred from experiment, suggesting that grain boundaries or other factors dominate the experimental systems. Analysis of symmetric cells of the electrolyte—Na/Na 3SbS4/Na —show that a conductive solid electrolyte interphase forms. Computer simulations infer that the interface is likely to be related to Na3SbS3 , involving the conversion of the tetrahedral SbS43 - ions of the bulk electrolyte into trigonal pyramidal SbS33 - ions at the interface.

Solid liquid interfacial free energies of benzene

NASA Astrophysics Data System (ADS)

Azreg-Aı¨nou, M.

2007-02-01

In this work we determine for the range of melting temperatures 284.6⩽T⩽306.7 K, corresponding to equilibrium pressures 20.6⩽P⩽102.9 MPa, the benzene solid-liquid interfacial free energy by a cognitive approach including theoretical and experimental physics, mathematics, computer algebra (MATLAB), and some results from molecular dynamics computer simulations. From a theoretical and mathematical points of view, we deal with the elaboration of an analytical expression for the internal energy derived from a unified solid-liquid-vapor equation of state and with the elaboration of an existing statistical model for the entropy drop of the melt near the solid-liquid interface. From an experimental point of view, we will use our results obtained in collaboration with colleagues concerning the supercooled liquid benzene. Of particular interest for this work is the existing center-of-mass radial distribution function of benzene at 298 K obtained by computer simulation. Crystal-orientation-independent and minimum interfacial free energies are calculated and shown to increase slightly with the above temperatures. Both crystal-orientation-independent and minimum free energies agree with existing calculations and with rare existing experimental data. Taking into account the fact that the extent of supercooling is generally admitted as a constant, we determine the limits of supercooling by which we explore the behavior of the critical nucleus radius which is shown to decrease in terms of the above temperatures. The radius of the, and the number of molecules per, critical nucleus are shown to assume the average values of 20.2 A˚ and 175 with standard deviations of 0.16 Å and 4.5, respectively.

Modeling of convection phenomena in Bridgman-Stockbarger crystal growth

NASA Technical Reports Server (NTRS)

Carlson, F. M.; Eraslan, A. H.; Sheu, J. Z.

1985-01-01

Thermal convection phenomena in a vertically oriented Bridgman-Stockbarger apparatus were modeled by computer simulations for different gravity conditions, ranging from earth conditions to extremely low gravity, approximate space conditions. The modeling results were obtained by the application of a state-of-the art, transient, multi-dimensional, completely densimetrically coupled, discrete-element computational model which was specifically developed for the simulation of flow, temperature, and species concentration conditions in two-phase (solid-liquid) systems. The computational model was applied to the simulation of the flow and the thermal conditions associated with the convection phenomena in a modified Germanium-Silicon charge enclosed in a stationary fused-silica ampoule. The results clearly indicated that the gravitational field strength influences the characteristics of the coherent vortical flow patterns, interface shape and position, maximum melt velocity, and interfacial normal temperature gradient.

Effect of Mesoscale and Multiscale Modeling on the Performance of Kevlar Woven Fabric Subjected to Ballistic Impact: A Numerical Study

NASA Astrophysics Data System (ADS)

Jia, Xin; Huang, Zhengxiang; Zu, Xudong; Gu, Xiaohui; Xiao, Qiangqiang

2013-12-01

In this study, an optimal finite element model of Kevlar woven fabric that is more computational efficient compared with existing models was developed to simulate ballistic impact onto fabric. Kevlar woven fabric was modeled to yarn level architecture by using the hybrid elements analysis (HEA), which uses solid elements in modeling the yarns at the impact region and uses shell elements in modeling the yarns away from the impact region. Three HEA configurations were constructed, in which the solid element region was set as about one, two, and three times that of the projectile's diameter with impact velocities of 30 m/s (non-perforation case) and 200 m/s (perforation case) to determine the optimal ratio between the solid element region and the shell element region. To further reduce computational time and to maintain the necessary accuracy, three multiscale models were presented also. These multiscale models combine the local region with the yarn level architecture by using the HEA approach and the global region with homogenous level architecture. The effect of the varying ratios of the local and global area on the ballistic performance of fabric was discussed. The deformation and damage mechanisms of fabric were analyzed and compared among numerical models. Simulation results indicate that the multiscale model based on HEA accurately reproduces the baseline results and obviously decreases computational time.

Editorial

NASA Astrophysics Data System (ADS)

Caturla, M. J.; Abril, I.; Denton, C.; Martín-Bragado, I.

2015-06-01

The 12th edition of the International Conference on Computer Simulation of Radiation Effects in Solids (COSIRES2014) was held in Alicante (Alacant), Spain on June 8-13, organized by the University of Alacant. This conference series, which started in 1992 in Berlin, Germany, and that is held every two years, is now a well-established meeting where the latest developments in computer modeling of all forms of irradiation of materials are discussed.

Deformation of Surface Nanobubbles Induced by Substrate Hydrophobicity.

PubMed

Wei, Jiachen; Zhang, Xianren; Song, Fan

2016-12-13

Recent experimental measurements have shown that there exists a population of nanobubbles with different curvature radii, whereas both computer simulations and theoretical analysis indicated that the curvature radii of different nanobubbles should be the same at a given supersaturation. To resolve such inconsistency, we perform molecular dynamics simulations on surface nanobubbles that are stabilized by heterogeneous substrates either in the geometrical heterogeneity model (GHM) or in the chemical heterogeneity model (CHM) and propose that the inconsistency could be ascribed to the substrate-induced nanobubble deformation. We find that, as expected from theory and computer simulation, for either the GHM or the CHM, there exists a universal upper limit of contact angle for the nanobubbles, which is determined by the degree of supersaturation alone. By analyzing the evolution of the shape of nanobubbles as a function of substrate hydrophobicity that is controlled here by the liquid-solid interaction, two different origins of nanobubble deformation are identified. For substrates in the GHM, where the contact line is pinned by surface roughness, variation in the liquid-solid interaction changes only the location of the contact line and the measured contact angle, without causing a change in the nanobubble curvature. For substrates in the CHM, however, the liquid-solid interaction exerted by the bottom substrate can deform the vapor-liquid interface, resulting in variations in both the curvature of the vapor-liquid interface and the contact angle.

Three dimensional electrochemical simulation of solid oxide fuel cell cathode based on microstructure reconstructed by marching cubes method

NASA Astrophysics Data System (ADS)

He, An; Gong, Jiaming; Shikazono, Naoki

2018-05-01

In the present study, a model is introduced to correlate the electrochemical performance of solid oxide fuel cell (SOFC) with the 3D microstructure reconstructed by focused ion beam scanning electron microscopy (FIB-SEM) in which the solid surface is modeled by the marching cubes (MC) method. Lattice Boltzmann method (LBM) is used to solve the governing equations. In order to maintain the geometries reconstructed by the MC method, local effective diffusivities and conductivities computed based on the MC geometries are applied in each grid, and partial bounce-back scheme is applied according to the boundary predicted by the MC method. From the tortuosity factor and overpotential calculation results, it is concluded that the MC geometry drastically improves the computational accuracy by giving more precise topology information.

Quantum chemical calculations of interatomic potentials for computer simulation of solids

NASA Technical Reports Server (NTRS)

1977-01-01

A comprehensive mathematical model by which the collective behavior of a very large number of atoms within a metal or alloy can accurately be simulated was developed. Work was done in order to predict and modify the strength of materials to suit our technological needs. The method developed is useful in studying atomic interactions related to dislocation motion and crack extension.

Development of a Solid-Oxide Fuel Cell/Gas Turbine Hybrid System Model for Aerospace Applications

NASA Technical Reports Server (NTRS)

Freeh, Joshua E.; Pratt, Joseph W.; Brouwer, Jacob

2004-01-01

Recent interest in fuel cell-gas turbine hybrid applications for the aerospace industry has led to the need for accurate computer simulation models to aid in system design and performance evaluation. To meet this requirement, solid oxide fuel cell (SOFC) and fuel processor models have been developed and incorporated into the Numerical Propulsion Systems Simulation (NPSS) software package. The SOFC and reformer models solve systems of equations governing steady-state performance using common theoretical and semi-empirical terms. An example hybrid configuration is presented that demonstrates the new capability as well as the interaction with pre-existing gas turbine and heat exchanger models. Finally, a comparison of calculated SOFC performance with experimental data is presented to demonstrate model validity. Keywords: Solid Oxide Fuel Cell, Reformer, System Model, Aerospace, Hybrid System, NPSS

Theory of amorphous ices

PubMed Central

Limmer, David T.; Chandler, David

2014-01-01

We derive a phase diagram for amorphous solids and liquid supercooled water and explain why the amorphous solids of water exist in several different forms. Application of large-deviation theory allows us to prepare such phases in computer simulations. Along with nonequilibrium transitions between the ergodic liquid and two distinct amorphous solids, we establish coexistence between these two amorphous solids. The phase diagram we predict includes a nonequilibrium triple point where two amorphous phases and the liquid coexist. Whereas the amorphous solids are long-lived and slowly aging glasses, their melting can lead quickly to the formation of crystalline ice. Further, melting of the higher density amorphous solid at low pressures takes place in steps, transitioning to the lower-density glass before accessing a nonequilibrium liquid from which ice coarsens. PMID:24858957

Structure and transport properties of a plastic crystal ion conductor: diethyl(methyl)(isobutyl)phosphonium hexafluorophosphate.

PubMed

Jin, Liyu; Nairn, Kate M; Forsyth, Craig M; Seeber, Aaron J; MacFarlane, Douglas R; Howlett, Patrick C; Forsyth, Maria; Pringle, Jennifer M

2012-06-13

Understanding the ion transport behavior of organic ionic plastic crystals (OIPCs) is crucial for their potential application as solid electrolytes in various electrochemical devices such as lithium batteries. In the present work, the ion transport mechanism is elucidated by analyzing experimental data (single-crystal XRD, multinuclear solid-state NMR, DSC, ionic conductivity, and SEM) as well as the theoretical simulations (second moment-based solid static NMR line width simulations) for the OIPC diethyl(methyl)(isobutyl)phosphonium hexafluorophosphate ([P(1,2,2,4)][PF(6)]). This material displays rich phase behavior and advantageous ionic conductivities, with three solid-solid phase transitions and a highly "plastic" and conductive final solid phase in which the conductivity reaches 10(-3) S cm(-1). The crystal structure shows unique channel-like packing of the cations, which may allow the anions to diffuse more easily than the cations at lower temperatures. The strongly phase-dependent static NMR line widths of the (1)H, (19)F, and (31)P nuclei in this material have been well simulated by different levels of molecular motions in different phases. Thus, drawing together of the analytical and computational techniques has allowed the construction of a transport mechanism for [P(1,2,2,4)][PF(6)]. It is also anticipated that utilization of these techniques will allow a more detailed understanding of the transport mechanisms of other plastic crystal electrolyte materials.

Free energy of steps using atomistic simulations

NASA Astrophysics Data System (ADS)

Freitas, Rodrigo; Frolov, Timofey; Asta, Mark

The properties of solid-liquid interfaces are known to play critical roles in solidification processes. Particularly special importance is given to thermodynamic quantities that describe the equilibrium state of these surfaces. For example, on the solid-liquid-vapor heteroepitaxial growth of semiconductor nanowires the crystal nucleation process on the faceted solid-liquid interface is influenced by the solid-liquid and vapor-solid interfacial free energies, and also by the free energies of associated steps at these faceted interfaces. Crystal-growth theories and mesoscale simulation methods depend on quantitative information about these properties, which are often poorly characterized from experimental measurements. In this work we propose an extension of the capillary fluctuation method for calculation of the free energy of steps on faceted crystal surfaces. From equilibrium atomistic simulations of steps on (111) surfaces of Copper we computed accurately the step free energy for different step orientations. We show that the step free energy remains finite at all temperature up to the melting point and that the results obtained agree with the more well established method of thermodynamic integration if finite size effects are taken into account. The research of RF and MA at UC Berkeley were supported by the US National Science Foundation (Grant No. DMR-1105409). TF acknowledges support through a postdoctoral fellowship from the Miller Institute for Basic Research in Science.

Elastic wave field computation in multilayered nonplanar solid structures: a mesh-free semianalytical approach.

PubMed

Banerjee, Sourav; Kundu, Tribikram

2008-03-01

Multilayered solid structures made of isotropic, transversely isotropic, or general anisotropic materials are frequently used in aerospace, mechanical, and civil structures. Ultrasonic fields developed in such structures by finite size transducers simulating actual experiments in laboratories or in the field have not been rigorously studied. Several attempts to compute the ultrasonic field inside solid media have been made based on approximate paraxial methods like the classical ray tracing and multi-Gaussian beam models. These approximate methods have several limitations. A new semianalytical method is adopted in this article to model elastic wave field in multilayered solid structures with planar or nonplanar interfaces generated by finite size transducers. A general formulation good for both isotropic and anisotropic solids is presented in this article. A variety of conditions have been incorporated in the formulation including irregularities at the interfaces. The method presented here requires frequency domain displacement and stress Green's functions. Due to the presence of different materials in the problem geometry various elastodynamic Green's functions for different materials are used in the formulation. Expressions of displacement and stress Green's functions for isotropic and anisotropic solids as well as for the fluid media are presented. Computed results are verified by checking the stress and displacement continuity conditions across the interface of two different solids of a bimetal plate and investigating if the results for a corrugated plate with very small corrugation match with the flat plate results.

Applying the Coupled-Cluster Ansatz to Solids and Surfaces in the Thermodynamic Limit

NASA Astrophysics Data System (ADS)

Gruber, Thomas; Liao, Ke; Tsatsoulis, Theodoros; Hummel, Felix; Grüneis, Andreas

2018-04-01

Modern electronic structure theories can predict and simulate a wealth of phenomena in surface science and solid-state physics. In order to allow for a direct comparison with experiment, such ab initio predictions have to be made in the thermodynamic limit, substantially increasing the computational cost of many-electron wave-function theories. Here, we present a method that achieves thermodynamic limit results for solids and surfaces using the "gold standard" coupled cluster ansatz of quantum chemistry with unprecedented efficiency. We study the energy difference between carbon diamond and graphite crystals, adsorption energies of water on h -BN, as well as the cohesive energy of the Ne solid, demonstrating the increased efficiency and accuracy of coupled cluster theory for solids and surfaces.

Friction at ice-Ih / water interfaces

NASA Astrophysics Data System (ADS)

Louden, Patrick B.; Gezelter, J. Daniel

We present evidence that the prismatic and secondary prism facets of ice-Ih crystals possess structural features that alter the effective hydrophilicity of the ice / water interface. This is shown through molecular dynamics simulations of solid-liquid friction, where the prismatic { 10 1 0 } , secondary prism { 11 2 0 } , basal { 0001 } , and pyramidal { 20 2 1 } facets are drawn through liquid water. We find that the two prismatic facets exhibit differential solid-liquid friction coefficients when compared with the basal and pyramidal facets. These results are complemented by a model solid/liquid interface with tunable hydrophilicity. These simulations provide evidence that the two prismatic faces have a significantly smaller effective surface area in contact with the liquid water. The ice / water interfacial widths for all four crystal facets are similar (using both structural and dynamic measures), and were found to be independent of the shear rate. Additionally, decomposition of orientational time correlation functions show position-dependence for the short- and longer-time decay components close to the interface. Support for this project was provided by the National Science Foundation under Grant CHE-1362211. Computational time was provided by the Center for Research Computing (CRC) at the University of Notre Dame.

Solid state phase change materials for thermal energy storage in passive solar heated buildings

NASA Astrophysics Data System (ADS)

Benson, D. K.; Christensen, C.

1983-11-01

A set of solid state phase change materials was evaluated for possible use in passive solar thermal energy storage systems. The most promising materials are organic solid solutions of pentaerythritol, pentaglycerine and neopentyl glycol. Solid solution mixtures of these compounds can be tailored so that they exhibit solid-to-solid phase transformations at any desired temperature within the range from less than 25 deg to 188 deg. Thermophysical properties such as thermal conductivity, density and volumetric expansion were measured. Computer simulations were used to predict the performance of various Trombe wall designs incorporating solid state phase change materials. Optimum performance was found to be sensitive to the choice of phase change temperatures and to the thermal conductivity of the phase change material. A molecular mechanism of the solid state phase transition is proposed and supported by infrared spectroscopic evidence.

Atomistic simulation of mineral-melt trace-element partitioning

NASA Astrophysics Data System (ADS)

Allan, Neil L.; Du, Zhimei; Lavrentiev, Mikhail Yu.; Blundy, Jon D.; Purton, John A.; van Westrenen, Wim

2003-09-01

We discuss recent advances in computational approaches to trace-element incorporation in minerals and melts. It is crucial to take explicit account of the local structural environment of each ion in the solid and the change in this environment following the introduction of a foreign atom or atoms. Particular attention is paid to models using relaxation (strain) energies and solution energies, and the use of these different models for isovalent and heterovalent substitution in diopside and forsterite. Solution energies are also evaluated for pyrope and grossular garnets, and pyrope-grossular solid solutions. Unfavourable interactions between dodecahedral sites containing ions of the same size and connected by an intervening tetrahedron lead to larger solubilities of trace elements in the garnet solid solution than in either end member compound and to the failure of Goldschmidt's first rule. Our final two examples are the partitioning behaviour of noble gases, which behave as 'ions of zero charge' and the direct calculation of high-temperature partition coefficients between CaO solid and melt via Monte Carlo simulations.

Computer simulation of thermal and fluid systems for MIUS integration and subsystems test /MIST/ laboratory. [Modular Integrated Utility System

NASA Technical Reports Server (NTRS)

Rochelle, W. C.; Liu, D. K.; Nunnery, W. J., Jr.; Brandli, A. E.

1975-01-01

This paper describes the application of the SINDA (systems improved numerical differencing analyzer) computer program to simulate the operation of the NASA/JSC MIUS integration and subsystems test (MIST) laboratory. The MIST laboratory is designed to test the integration capability of the following subsystems of a modular integrated utility system (MIUS): (1) electric power generation, (2) space heating and cooling, (3) solid waste disposal, (4) potable water supply, and (5) waste water treatment. The SINDA/MIST computer model is designed to simulate the response of these subsystems to externally impressed loads. The computer model determines the amount of recovered waste heat from the prime mover exhaust, water jacket and oil/aftercooler and from the incinerator. This recovered waste heat is used in the model to heat potable water, for space heating, absorption air conditioning, waste water sterilization, and to provide for thermal storage. The details of the thermal and fluid simulation of MIST including the system configuration, modes of operation modeled, SINDA model characteristics and the results of several analyses are described.

Computing fluid-particle interaction forces for nano-suspension droplet spreading: molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Zhou, Weizhou; Shi, Baiou; Webb, Edmund

2017-11-01

Recently, there are many experimental and theoretical studies to understand and control the dynamic spreading of nano-suspension droplets on solid surfaces. However, fundamental understanding of driving forces dictating the kinetics of nano-suspension wetting and spreading, especially capillary forces that manifest during the process, is lacking. Here, we present results from atomic scale simulations that were used to compute forces between suspended particles and advancing liquid fronts. The role of nano-particle size, particle loading, and interaction strength on forces computed from simulations will be discussed. Results demonstrate that increasing the particle size dramatically changes observed wetting behavior from depinning to pinning. From simulations on varying particle size, a relationship between computed forces and particle size is advanced and compared to existing expressions in the literature. High particle loading significantly slowed spreading kinetics, by introducing tortuous transport paths for liquid delivery to the advancing contact line. Lastly, we show how weakening the interaction between the particle and the underlying substrate can change a system from exhibiting pinning behavior to de-pinning.

Modelling low Reynolds number vortex-induced vibration problems with a fixed mesh fluid-solid interaction formulation

NASA Astrophysics Data System (ADS)

González Cornejo, Felipe A.; Cruchaga, Marcela A.; Celentano, Diego J.

2017-11-01

The present work reports a fluid-rigid solid interaction formulation described within the framework of a fixed-mesh technique. The numerical analysis is focussed on the study of a vortex-induced vibration (VIV) of a circular cylinder at low Reynolds number. The proposed numerical scheme encompasses the fluid dynamics computation in an Eulerian domain where the body is embedded using a collection of markers to describe its shape, and the rigid solid's motion is obtained with the well-known Newton's law. The body's velocity is imposed on the fluid domain through a penalty technique on the embedded fluid-solid interface. The fluid tractions acting on the solid are computed from the fluid dynamic solution of the flow around the body. The resulting forces are considered to solve the solid motion. The numerical code is validated by contrasting the obtained results with those reported in the literature using different approaches for simulating the flow past a fixed circular cylinder as a benchmark problem. Moreover, a mesh convergence analysis is also done providing a satisfactory response. In particular, a VIV problem is analyzed, emphasizing the description of the synchronization phenomenon.

A transonic wind tunnel wall interference prediction code

NASA Technical Reports Server (NTRS)

Phillips, Pamela S.; Waggoner, Edgar G.

1988-01-01

A small disturbance transonic wall interference prediction code has been developed that is capable of modeling solid, open, perforated, and slotted walls as well as slotted and solid walls with viscous effects. This code was developed by modifying the outer boundary conditions of an existing aerodynamic wing-body-pod-pylon-winglet analysis code. The boundary conditions are presented in the form of equations which simulate the flow at the wall, as well as finite difference approximations to the equations. Comparisons are presented at transonic flow conditions between computational results and experimental data for a wing alone in a solid wall wind tunnel and wing-body configurations in both slotted and solid wind tunnels.

Numerical simulation of biofilm growth in flow channels using a cellular automaton approach coupled with a macro flow computation.

PubMed

Yamamoto, Takehiro; Ueda, Shuya

2013-01-01

Biofilm is a slime-like complex aggregate of microorganisms and their products, extracellular polymer substances, that grows on a solid surface. The growth phenomenon of biofilm is relevant to the corrosion and clogging of water pipes, the chemical processes in a bioreactor, and bioremediation. In these phenomena, the behavior of the biofilm under flow has an important role. Therefore, controlling the biofilm behavior in each process is important. To provide a computational tool for analyzing biofilm growth, the present study proposes a computational model for the simulation of biofilm growth in flows. This model accounts for the growth, decay, detachment and adhesion of biofilms. The proposed model couples the computation of the surrounding fluid flow, using the finite volume method, with the simulation of biofilm growth, using the cellular automaton approach, a relatively low-computational-cost method. Furthermore, a stochastic approach for considering the adhesion process is proposed. Numerical simulations for the biofilm growth on a planar wall and that in an L-shaped rectangular channel were carried out. A variety of biofilm structures were observed depending on the strength of the flow. Moreover, the importance of the detachment and adhesion processes was confirmed.

Utility of Emulation and Simulation Computer Modeling of Space Station Environmental Control and Life Support Systems

NASA Technical Reports Server (NTRS)

Yanosy, James L.

1988-01-01

Over the years, computer modeling has been used extensively in many disciplines to solve engineering problems. A set of computer program tools is proposed to assist the engineer in the various phases of the Space Station program from technology selection through flight operations. The development and application of emulation and simulation transient performance modeling tools for life support systems are examined. The results of the development and the demonstration of the utility of three computer models are presented. The first model is a detailed computer model (emulation) of a solid amine water desorbed (SAWD) CO2 removal subsystem combined with much less detailed models (simulations) of a cabin, crew, and heat exchangers. This model was used in parallel with the hardware design and test of this CO2 removal subsystem. The second model is a simulation of an air revitalization system combined with a wastewater processing system to demonstrate the capabilities to study subsystem integration. The third model is that of a Space Station total air revitalization system. The station configuration consists of a habitat module, a lab module, two crews, and four connecting nodes.

Shuttle Systems 3-D Applications: Application of 3-D Graphics in Engineering Training for Shuttle Ground Processing

NASA Technical Reports Server (NTRS)

Godfrey, Gary S.

2003-01-01

This project illustrates an animation of the orbiter mate to the external tank, an animation of the OMS POD installation to the orbiter, and a simulation of the landing gear mechanism at the Kennedy Space Center. A detailed storyboard was created to reflect each animation or simulation. Solid models were collected and translated into Pro/Engineer's prt and asm formats. These solid models included computer files of the: orbiter, external tank, solid rocket booster, mobile launch platform, transporter, vehicle assembly building, OMS POD fixture, and landing gear. A depository of the above solid models was established. These solid models were translated into several formats. This depository contained the following files: stl for sterolithography, stp for neutral file work, shrinkwrap for compression, tiff for photoshop work, jpeg for Internet use, and prt and asm for Pro/Engineer use. Solid models were created of the material handling sling, bay 3 platforms, and orbiter contact points. Animations were developed using mechanisms to reflect each storyboard. Every effort was made to build all models technically correct for engineering use. The result was an animated routine that could be used by NASA for training material handlers and uncovering engineering safety issues.

A Model to Simulate Titanium Behavior in the Iron Blast Furnace Hearth

NASA Astrophysics Data System (ADS)

Guo, Bao-Yu; Zulli, Paul; Maldonado, Daniel; Yu, Ai-Bing

2010-08-01

The erosion of hearth refractory is a major limitation to the campaign life of a blast furnace. Titanium from titania addition in the burden or tuyere injection can react with carbon and nitrogen in molten pig iron to form titanium carbonitride, giving the so-called titanium-rich scaffold or buildup on the hearth surface, to protect the hearth from subsequent erosion. In the current article, a mathematical model based on computational fluid dynamics is proposed to simulate the behavior of solid particles in the liquid iron. The model considers the fluid/solid particle flow through a packed bed, conjugated heat transfer, species transport, and thermodynamic of key chemical reactions. A region of high solid concentration is predicted at the hearth bottom surface. Regions of solid formation and dissolution can be identified, which depend on the local temperature and chemical equilibrium. The sensitivity to the key model parameters for the solid phase is analyzed. The model provides an insight into the fundamental mechanism of solid particle formation, and it may form a basic model for subsequent development to study the formation of titanium scaffold in the blast furnace hearth.

Defects Associated with Soldification of Melt Processed Superalloys for the Aerospace Industry

DTIC Science & Technology

2008-07-23

resulting computational model will be in a form that is usable in their efforts to design new alloys and processing routes. Given the broad research...thermodynamics modeling by Asta and Woodward. The permeability of dendritic arrays in superalloys has been determined using three-dimensional reconstructions of...the solid-liquid mush and finite-element fluid simulations by Pollock and Spowart. Close interaction with industry ensured that computational

Numerical Simulations of Single Flow Element in a Nuclear Thermal Thrust Chamber

NASA Technical Reports Server (NTRS)

Cheng, Gary; Ito, Yasushi; Ross, Doug; Chen, Yen-Sen; Wang, Ten-See

2007-01-01

The objective of this effort is to develop an efficient and accurate computational methodology to predict both detailed and global thermo-fluid environments of a single now element in a hypothetical solid-core nuclear thermal thrust chamber assembly, Several numerical and multi-physics thermo-fluid models, such as chemical reactions, turbulence, conjugate heat transfer, porosity, and power generation, were incorporated into an unstructured-grid, pressure-based computational fluid dynamics solver. The numerical simulations of a single now element provide a detailed thermo-fluid environment for thermal stress estimation and insight for possible occurrence of mid-section corrosion. In addition, detailed conjugate heat transfer simulations were employed to develop the porosity models for efficient pressure drop and thermal load calculations.

Multi-phase CFD modeling of solid sorbent carbon capture system

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

Ryan, E. M.; DeCroix, D.; Breault, R.

2013-07-01

Computational fluid dynamics (CFD) simulations are used to investigate a low temperature post-combustion carbon capture reactor. The CFD models are based on a small scale solid sorbent carbon capture reactor design from ADA-ES and Southern Company. The reactor is a fluidized bed design based on a silica-supported amine sorbent. CFD models using both Eulerian–Eulerian and Eulerian–Lagrangian multi-phase modeling methods are developed to investigate the hydrodynamics and adsorption of carbon dioxide in the reactor. Models developed in both FLUENT® and BARRACUDA are presented to explore the strengths and weaknesses of state of the art CFD codes for modeling multi-phase carbon capturemore » reactors. The results of the simulations show that the FLUENT® Eulerian–Lagrangian simulations (DDPM) are unstable for the given reactor design; while the BARRACUDA Eulerian–Lagrangian model is able to simulate the system given appropriate simplifying assumptions. FLUENT® Eulerian–Eulerian simulations also provide a stable solution for the carbon capture reactor given the appropriate simplifying assumptions.« less

Multi-Phase CFD Modeling of Solid Sorbent Carbon Capture System

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

Ryan, Emily M.; DeCroix, David; Breault, Ronald W.

2013-07-30

Computational fluid dynamics (CFD) simulations are used to investigate a low temperature post-combustion carbon capture reactor. The CFD models are based on a small scale solid sorbent carbon capture reactor design from ADA-ES and Southern Company. The reactor is a fluidized bed design based on a silica-supported amine sorbent. CFD models using both Eulerian-Eulerian and Eulerian-Lagrangian multi-phase modeling methods are developed to investigate the hydrodynamics and adsorption of carbon dioxide in the reactor. Models developed in both FLUENT® and BARRACUDA are presented to explore the strengths and weaknesses of state of the art CFD codes for modeling multi-phase carbon capturemore » reactors. The results of the simulations show that the FLUENT® Eulerian-Lagrangian simulations (DDPM) are unstable for the given reactor design; while the BARRACUDA Eulerian-Lagrangian model is able to simulate the system given appropriate simplifying assumptions. FLUENT® Eulerian-Eulerian simulations also provide a stable solution for the carbon capture reactor given the appropriate simplifying assumptions.« less

Adaptive particle-based pore-level modeling of incompressible fluid flow in porous media: a direct and parallel approach

NASA Astrophysics Data System (ADS)

Ovaysi, S.; Piri, M.

2009-12-01

We present a three-dimensional fully dynamic parallel particle-based model for direct pore-level simulation of incompressible viscous fluid flow in disordered porous media. The model was developed from scratch and is capable of simulating flow directly in three-dimensional high-resolution microtomography images of naturally occurring or man-made porous systems. It reads the images as input where the position of the solid walls are given. The entire medium, i.e., solid and fluid, is then discretized using particles. The model is based on Moving Particle Semi-implicit (MPS) technique. We modify this technique in order to improve its stability. The model handles highly irregular fluid-solid boundaries effectively. It takes into account viscous pressure drop in addition to the gravity forces. It conserves mass and can automatically detect any false connectivity with fluid particles in the neighboring pores and throats. It includes a sophisticated algorithm to automatically split and merge particles to maintain hydraulic connectivity of extremely narrow conduits. Furthermore, it uses novel methods to handle particle inconsistencies and open boundaries. To handle the computational load, we present a fully parallel version of the model that runs on distributed memory computer clusters and exhibits excellent scalability. The model is used to simulate unsteady-state flow problems under different conditions starting from straight noncircular capillary tubes with different cross-sectional shapes, i.e., circular/elliptical, square/rectangular and triangular cross-sections. We compare the predicted dimensionless hydraulic conductances with the data available in the literature and observe an excellent agreement. We then test the scalability of our parallel model with two samples of an artificial sandstone, samples A and B, with different volumes and different distributions (non-uniform and uniform) of solid particles among the processors. An excellent linear scalability is obtained for sample B that has more uniform distribution of solid particles leading to a superior load balancing. The model is then used to simulate fluid flow directly in REV size three-dimensional x-ray images of a naturally occurring sandstone. We analyze the quality and consistency of the predicted flow behavior and calculate absolute permeability, which compares well with the available network modeling and Lattice-Boltzmann permeabilities available in the literature for the same sandstone. We show that the model conserves mass very well and is stable computationally even at very narrow fluid conduits. The transient- and the steady-state fluid flow patterns are presented as well as the steady-state flow rates to compute absolute permeability. Furthermore, we discuss the vital role of our adaptive particle resolution scheme in preserving the original pore connectivity of the samples and their narrow channels through splitting and merging of fluid particles.

Preferential Concentration Of Solid Particles In Turbulent Horizontal Circular Pipe Flow

NASA Astrophysics Data System (ADS)

Kim, Jaehee; Yang, Kyung-Soo

2017-11-01

In particle-laden turbulent pipe flow, turbophoresis can lead to a preferential concentration of particles near the wall. To investigate this phenomenon, one-way coupled Direct Numerical Simulation (DNS) has been performed. Fully-developed turbulent pipe flow of the carrier fluid (air) is at Reτ = 200 based on the pipe radius and the mean friction velocity, whereas the Stokes numbers of the particles (solid) are St+ = 0.1 , 1 , 10 based on the mean friction velocity and the kinematic viscosity of the fluid. The computational domain for particle simulation is extended along the axial direction by duplicating the domain of the fluid simulation. By doing so, particle statistics in the spatially developing region as well as in the fully-developed region can be obtained. Accumulation of particles has been noticed at St+ = 1 and 10 mostly in the viscous sublayer, more intensive in the latter case. Compared with other authors' previous results, our results suggest that drag force on the particles should be computed by using an empirical correlation and a higher-order interpolation scheme even in a low-Re regime in order to improve the accuracy of particle simulation. This work was supported by the National Research Foundation of Korea (NRF) Grant funded by the Korea government (MSIP) (No. 2015R1A2A2A01002981).

Pressure gradients fail to predict diffusio-osmosis

NASA Astrophysics Data System (ADS)

Liu, Yawei; Ganti, Raman; Frenkel, Daan

2018-05-01

We present numerical simulations of diffusio-osmotic flow, i.e. the fluid flow generated by a concentration gradient along a solid-fluid interface. In our study, we compare a number of distinct approaches that have been proposed for computing such flows and compare them with a reference calculation based on direct, non-equilibrium molecular dynamics simulations. As alternatives, we consider schemes that compute diffusio-osmotic flow from the gradient of the chemical potentials of the constituent species and from the gradient of the component of the pressure tensor parallel to the interface. We find that the approach based on treating chemical potential gradients as external forces acting on various species agrees with the direct simulations, thereby supporting the approach of Marbach et al (2017 J. Chem. Phys. 146 194701). In contrast, an approach based on computing the gradients of the microscopic pressure tensor does not reproduce the direct non-equilibrium results.

Computational aeroacoustics and numerical simulation of supersonic jets

NASA Technical Reports Server (NTRS)

Morris, Philip J.; Long, Lyle N.

1996-01-01

The research project has been a computational study of computational aeroacoustics algorithms and numerical simulations of the flow and noise of supersonic jets. During this study a new method for the implementation of solid wall boundary conditions for complex geometries in three dimensions has been developed. In addition, a detailed study of the simulation of the flow in and noise from supersonic circular and rectangular jets has been conducted. Extensive comparisons have been made with experimental measurements. A summary of the results of the research program are attached as the main body of this report in the form of two publications. Also, the report lists the names of the students who were supported by this grant, their degrees, and the titles of their dissertations. In addition, a list of presentations and publications made by the Principal Investigators and the research students is also included.

Two transducer formula for more precise determination of ultrasonic phase velocity from standing wave measurements

NASA Technical Reports Server (NTRS)

Ringermacher, H. I.; Moerner, W. E.; Miller, J. G.

1974-01-01

A two transducer correction formula valid for both solid and liquid specimens is presented. Using computer simulations of velocity measurements, the accuracy and range of validity of the results are discussed and are compared with previous approximations.

Dissolved-Solids Load in Henrys Fork Upstream from the Confluence with Antelope Wash, Wyoming, Water Years 1970-2009

USGS Publications Warehouse

Foster, Katharine; Kenney, Terry A.

2010-01-01

Annual dissolved-solids load at the mouth of Henrys Fork was estimated by using data from U.S. Geological Survey streamflow-gaging station 09229500, Henrys Fork near Manila, Utah. The annual dissolved-solids load for water years 1970-2009 ranged from 18,300 tons in 1977 to 123,300 tons in 1983. Annual streamflows for this period ranged from 14,100 acre-feet in 1977 to 197,500 acre-feet in 1983. The 25-percent trimmed mean dissolved-solids load for water years 1970-2009 was 44,300 tons per year at Henrys Fork near Manila, Utah. Previous simulations using a SPAtially Referenced Regression On Watershed attributes (SPARROW) model for dissolved solids specific to water year 1991 conditions in the Upper Colorado River Basin predicted an annual dissolved-solids load of 25,000 tons for the Henrys Fork Basin upstream from Antelope Wash. On the basis of computed dissolved-solids load data from Henrys Fork near Manila, Utah, together with estimated annual dissolved-solids load from Antelope Wash and Peoples Canal, this prediction was adjusted to 37,200 tons. As determined by simulations with the Upper Colorado River Basin SPARROW model, approximately 56 percent (14,000 tons per year) of the dissolved-solids load at Henrys Fork upstream from Antelope Wash is associated with the 21,500 acres of irrigated agricultural lands in the upper Henrys Fork Basin.

Atomistic study of mixing at high Z / low Z interfaces at Warm Dense Matter Conditions

NASA Astrophysics Data System (ADS)

Haxhimali, Tomorr; Glosli, James; Rudd, Robert; Lawrence Livermore National Laboratory Team

2016-10-01

We use atomistic simulations to study different aspects of mixing occurring at an initially sharp interface of high Z and low Z plasmas in the Warm/Hot Dense Matter regime. We consider a system of Diamond (the low Z component) in contact with Ag (the high Z component), which undergoes rapid isochoric heating from room temperature up to 10 eV, rapidly changing the solids into warm dense matter at solid density. We simulate the motion of ions via the screened Coulomb potential. The electric field, the electron density and ionizations level are computed on the fly by solving Poisson equation. The spatially varying screening lengths computed from the electron cloud are included in this effective interaction; the electrons are not simulated explicitly. We compute the electric field generated at the Ag-C interface as well as the dynamics of the ions during the mixing process occurring at the plasma interface. Preliminary results indicate an anomalous transport of high Z ions (Ag) into the low Z component (C); a phenomenon that is partially related to the enhanced transport of ions due to the generated electric field. These results are in agreement with recent experimental observation on Au-diamond plasma interface. This work was performed under the auspices of the US Dept. of Energy by Lawrence Livermore National Security, LLC under Contract DE-AC52-07NA27344.

Usefulness of computed tomography in pre-surgical evaluation of maxillo-facial pathology with rapid prototyping and surgical pre-planning by virtual reality.

PubMed

Toso, Francesco; Zuiani, Chiara; Vergendo, Maurizio; Salvo, Iolanda; Robiony, Massimo; Politi, Massimo; Bazzocchi, Massimo

2005-01-01

To validate a protocol for creating virtual models to be used in the construction of solid prototypes useful for the planning-simulation of maxillo-facial surgery, in particular for very complex anatomic and pathologic problems. To optimize communications between the radiology, engineering and surgical laboratories. We studied 16 patients with different clinical problems of the maxillo-facial district. Exams were performed with multidetector computed tomography (MDCT) and single slice computed tomography (SDCT) with axial scans and collimation of 0.5-2 mm, and reconstruction interval of 1 mm. Subsequently we performed 2D multiplanar reconstructions and 3D volume-rendering reconstructions. We exported the DICOM images to the engineering laboratory, to recognize and isolate the bony structures by software. With these data the solid prototypes were generated using stereolitography. To date, surgery has been preformed on 12 patients after simulation of the procedure on the stereolithographyc model. The solid prototypes constructed in the difficult cases were sufficiently detailed despite problems related to the artefacts generated by dental fillings an d prostheses. In the remaining cases the MPR/3D images were sufficiently detailed for surgical planning. The surgical results were excellent in all patients who underwent surgery, and the surgeons were satisfied with the improvement in quality and the reduction in time required for the procedure. MDCT enables rapid prototyping using solid replication, which was very helpful in maxillo-facial surgery, despite problems related to artifacts due to dental fillings and prosthesis within the acquisition field; solutions for this problem are work in progress. The protocol used for communication between the different laboratories was valid and reproducible.

Strand Plasticity Governs Fatigue in Colloidal Gels

NASA Astrophysics Data System (ADS)

van Doorn, Jan Maarten; Verweij, Joanne E.; Sprakel, Joris; van der Gucht, Jasper

2018-05-01

The repeated loading of a solid leads to microstructural damage that ultimately results in catastrophic material failure. While posing a major threat to the stability of virtually all materials, the microscopic origins of fatigue, especially for soft solids, remain elusive. Here we explore fatigue in colloidal gels as prototypical inhomogeneous soft solids by combining experiments and computer simulations. Our results reveal how mechanical loading leads to irreversible strand stretching, which builds slack into the network that softens the solid at small strains and causes strain hardening at larger deformations. We thus find that microscopic plasticity governs fatigue at much larger scales. This gives rise to a new picture of fatigue in soft thermal solids and calls for new theoretical descriptions of soft gel mechanics in which local plasticity is taken into account.

A 2D-3D strategy for resolving tsunami-generated debris flow in urban environments

NASA Astrophysics Data System (ADS)

Birjukovs Canelas, Ricardo; Conde, Daniel; Garcia-Feal, Orlando; João Telhado, Maria; Ferreira, Rui M. L.

2017-04-01

The incorporation of solids, either sediment from the natural environment or remains from buildings or infrastructures is a relevant feature of tsunami run-up in urban environments, greatly increasing the destructive potential of tsunami propagation. Two-dimensional (2D) models have been used to assess the propagation of the bore, even in dense urban fronts. Computational advances are introduced in this work, namely a fully lagrangian, 3D description of the fluid-solid flow, coupled with a high performance meshless implementation capable of dealing with large domains and fine discretizations. A Smoothed Particle Hydrodynamics (SPH) Navier-Stokes discretization and a Distributed Contact Discrete Element Method (DCDEM) description of solid-solid interactions provide a state-of the-art fluid-solid flow description. Together with support for arbitrary geometries, centimetre scale resolution simulations of a city section in Lisbon downtown are presented. 2D results are used as boundary conditions for the 3D model, characterizing the incoming wave as it approaches the coast. It is shown that the incoming bore is able to mobilize and incorporate standing vehicles and other urban hardware. Such fully featured simulation provides explicit description of the interactions among fluid, floating debris (vehicles and urban furniture), the buildings and the pavement. The proposed model presents both an innovative research tool for the study of these flows and a powerful and robust approach to study, design and test mitigation solutions at the local scale. At the same time, due to the high time and space resolution of these methodologies, new questions are raised: scenario-building and initial configurations play a crucial role but they do not univocally determine the final configuration of the simulation, as the solution of the Navier-Stokes equations for high Reynolds numbers possesses a high number of degrees of freedom. This calls for conducting the simulations in a statistical framework, involving both initial conditions generation and interpretation of results, which is only attainable under very high standards of computational efficiency. This research as partially supported by Portuguese and European funds, within programs COMPETE2020 and PORL-FEDER, through project PTDC/ECM-HID/6387/2014 granted by the National Foundation for Science and Technology (FCT).

A basis for solid modeling of gear teeth with application in design and manufacture

NASA Technical Reports Server (NTRS)

Huston, Ronald L.; Mavriplis, Dimitrios; Oswald, Fred B.; Liu, Yung Sheng

1992-01-01

A new approach to modeling gear tooth surfaces is discussed. A computer graphics solid modeling procedure is used to simulate the tooth fabrication process. This procedure is based on the principles of differential geometry that pertain to envelopes of curves and surfaces. The procedure is illustrated with the modeling of spur, helical, bevel, spiral bevel, and hypoid gear teeth. Applications in design and manufacturing are discussed. Extensions to nonstandard tooth forms, to cams, and to rolling element bearings are proposed.

A Basis for Solid Modeling of Gear Teeth with Application in Design and Manufacture

NASA Technical Reports Server (NTRS)

Huston, Ronald L.; Mavriplis, Dimitrios; Oswald, Fred B.; Liu, Yung Sheng

1994-01-01

This paper discusses a new approach to modeling gear tooth surfaces. A computer graphics solid modeling procedure is used to simulate the tooth fabrication processes. This procedure is based on the principles of differential geometry that pertain to envelopes of curves and surfaces. The procedure is illustrated with the modeling of spur, helical, bevel, spiral bevel and hypoid gear teeth. Applications in design and manufacturing arc discussed. Extensions to nonstandard tooth forms, to cams, and to rolling element hearings are proposed.

Investigation of Small-Caliber Primer Function Using a Multiphase Computational Model

DTIC Science & Technology

2008-07-01

all solid walls along with specified inflow at the primer orifice (0.102 cm < Y < 0.102 cm at X = 0). Initially , the entire flowfield is filled...to explicitly treat both the gas and solid phase. The model is based on the One Dimensional Turbulence modeling approach that has recently emerged as...a powerful tool in multiphase simulations. Initial results are shown for the model run as a stand-alone code and are compared to recent experiments

The global phase diagram of the Gay-Berne model

NASA Astrophysics Data System (ADS)

de Miguel, Enrique; Vega, Carlos

2002-10-01

The phase diagram of the Gay-Berne model with anisotropy parameters κ=3, κ'=5 has been evaluated by means of computer simulations. For a number of temperatures, NPT simulations were performed for the solid phase leading to the determination of the free energy of the solid at a reference density. Using the equation of state and free energies of the isotropic and nematic phases available in the existing literature the fluid-solid equilibrium was calculated for the temperatures selected. Taking these fluid-solid equilibrium results as the starting points, the fluid-solid equilibrium curve was determined for a wide range of temperatures using Gibbs-Duhem integration. At high temperatures the sequence of phases encountered on compression is isotropic to nematic, and then nematic to solid. For reduced temperatures below T=0.85 the sequence is from the isotropic phase directly to the solid state. In view of this we locate the isotropic-nematic-solid triple point at TINS=0.85. The present results suggest that the high-density phase designated smectic B in previous simulations of the model is in fact a molecular solid and not a smectic liquid crystal. It seems that no thermodynamically stable smectic phase appears for the Gay-Berne model with the choice of parameters used in this work. We locate the vapor-isotropic liquid-solid triple point at a temperature TVIS=0.445. Considering that the critical temperatures is Tc=0.473, the Gay-Berne model used in this work presents vapor-liquid separation over a rather narrow range of temperatures. It is suggested that the strong lateral attractive interactions present in the Gay-Berne model stabilizes the layers found in the solid phase. The large stability of the solid phase, particularly at low temperatures, would explain the unexpectedly small liquid range observed in the vapor-liquid region.

Towards building a robust computational framework to simulate multi-physics problems - a solution technique for three-phase (gas-liquid-solid) interactions

NASA Astrophysics Data System (ADS)

Zhang, Lucy

In this talk, we show a robust numerical framework to model and simulate gas-liquid-solid three-phase flows. The overall algorithm adopts a non-boundary-fitted approach that avoids frequent mesh-updating procedures by defining independent meshes and explicit interfacial points to represent each phase. In this framework, we couple the immersed finite element method (IFEM) and the connectivity-free front tracking (CFFT) method that model fluid-solid and gas-liquid interactions, respectively, for the three-phase models. The CFFT is used here to simulate gas-liquid multi-fluid flows that uses explicit interfacial points to represent the gas-liquid interface and for its easy handling of interface topology changes. Instead of defining different levels simultaneously as used in level sets, an indicator function naturally couples the two methods together to represent and track each of the three phases. Several 2-D and 3-D testing cases are performed to demonstrate the robustness and capability of the coupled numerical framework in dealing with complex three-phase problems, in particular free surfaces interacting with deformable solids. The solution technique offers accuracy and stability, which provides a means to simulate various engineering applications. The author would like to acknowledge the supports from NIH/DHHS R01-2R01DC005642-10A1 and the National Natural Science Foundation of China (NSFC) 11550110185.

NETL - Chemical Looping Reactor

ScienceCinema

None

2018-02-14

NETL's Chemical Looping Reactor unit is a high-temperature integrated CLC process with extensive instrumentation to improve computational simulations. A non-reacting test unit is also used to study solids flow at ambient temperature. The CLR unit circulates approximately 1,000 pounds per hour at temperatures around 1,800 degrees Fahrenheit.

Computational designing and screening of solid materials for CO2capture

NASA Astrophysics Data System (ADS)

Duan, Yuhua

In this presentation, we will update our progress on computational designing and screening of solid materials for CO2 capture. By combining thermodynamic database mining with first principles density functional theory and phonon lattice dynamics calculations, a theoretical screening methodology to identify the most promising CO2 sorbent candidates from the vast array of possible solid materials have been proposed and validated at NETL. The advantage of this method is that it identifies the thermodynamic properties of the CO2 capture reaction as a function of temperature and pressure without any experimental input beyond crystallographic structural information of the solid phases involved. The calculated thermodynamic properties of different classes of solid materials versus temperature and pressure changes were further used to evaluate the equilibrium properties for the CO2 adsorption/desorption cycles. According to the requirements imposed by the pre- and post- combustion technologies and based on our calculated thermodynamic properties for the CO2 capture reactions by the solids of interest, we were able to identify only those solid materials for which lower capture energy costs are expected at the desired working conditions. In addition, we present a simulation scheme to increase and decrease the turnover temperature (Tt) of solid capturing CO2 reaction by mixing other solids. Our results also show that some solid sorbents can serve as bi-functional materials: CO2 sorbent and CO oxidation catalyst. Such dual functionality could be used for removing both CO and CO2 after water-gas-shift to obtain pure H2.

Thermal conductance at the interface between crystals using equilibrium and nonequilibrium molecular dynamics

NASA Astrophysics Data System (ADS)

Merabia, Samy; Termentzidis, Konstantinos

2012-09-01

In this article, we compare the results of nonequilibrium (NEMD) and equilibrium (EMD) molecular dynamics methods to compute the thermal conductance at the interface between solids. We propose to probe the thermal conductance using equilibrium simulations measuring the decay of the thermally induced energy fluctuations of each solid. We also show that NEMD and EMD give generally speaking inconsistent results for the thermal conductance: Green-Kubo simulations probe the Landauer conductance between two solids which assumes phonons on both sides of the interface to be at equilibrium. On the other hand, we show that NEMD give access to the out-of-equilibrium interfacial conductance consistent with the interfacial flux describing phonon transport in each solid. The difference may be large and reaches typically a factor 5 for interfaces between usual semiconductors. We analyze finite size effects for the two determinations of the interfacial thermal conductance, and show that the equilibrium simulations suffer from severe size effects as compared to NEMD. We also compare the predictions of the two above-mentioned methods—EMD and NEMD—regarding the interfacial conductance of a series of mass mismatched Lennard-Jones solids. We show that the Kapitza conductance obtained with EMD can be well described using the classical diffuse mismatch model (DMM). On the other hand, NEMD simulation results are consistent with an out-of-equilibrium generalization of the acoustic mismatch model (AMM). These considerations are important in rationalizing previous results obtained using molecular dynamics, and help in pinpointing the physical scattering mechanisms taking place at atomically perfect interfaces between solids, which is a prerequisite to understand interfacial heat transfer across real interfaces.

Fully vectorial laser resonator modeling of continuous-wave solid-state lasers including rate equations, thermal lensing and stress-induced birefringence.

PubMed

Asoubar, Daniel; Wyrowski, Frank

2015-07-27

The computer-aided design of high quality mono-mode, continuous-wave solid-state lasers requires fast, flexible and accurate simulation algorithms. Therefore in this work a model for the calculation of the transversal dominant mode structure is introduced. It is based on the generalization of the scalar Fox and Li algorithm to a fully-vectorial light representation. To provide a flexible modeling concept of different resonator geometries containing various optical elements, rigorous and approximative solutions of Maxwell's equations are combined in different subdomains of the resonator. This approach allows the simulation of plenty of different passive intracavity components as well as active media. For the numerically efficient simulation of nonlinear gain, thermal lensing and stress-induced birefringence effects in solid-state active crystals a semi-analytical vectorial beam propagation method is discussed in detail. As a numerical example the beam quality and output power of a flash-lamp-pumped Nd:YAG laser are improved. To that end we compensate the influence of stress-induced birefringence and thermal lensing by an aspherical mirror and a 90° quartz polarization rotator.

Microscopic Structure and Solubility Predictions of Multifunctional Solids in Supercritical Carbon Dioxide: A Molecular Simulation Study.

PubMed

Noroozi, Javad; Paluch, Andrew S

2017-02-23

Molecular dynamics simulations were employed to both estimate the solubility of nonelectrolyte solids, such as acetanilide, acetaminophen, phenacetin, methylparaben, and lidocaine, in supercritical carbon dioxide and understand the underlying molecular-level driving forces. The solubility calculations involve the estimation of the solute's limiting activity coefficient, which may be computed using conventional staged free-energy calculations. For the case of lidocaine, wherein the infinite dilution approximation is not appropriate, we demonstrate how the activity coefficient at finite concentrations may be estimated without additional effort using the dilute solution approximation and how this may be used to further understand the solvation process. Combining with experimental pure-solid properties, namely, the normal melting point and enthalpy of fusion, solubilities were estimated. The results are in good quantitative agreement with available experimental data, suggesting that molecular simulations may be a powerful tool for understanding supercritical processes and the design of carbon dioxide-philic molecular systems. Structural analyses were performed to shed light on the microscopic details of the solvation of different functional groups by carbon dioxide and the observed solubility trends.

Numerical simulation of water evaporation inside vertical circular tubes

NASA Astrophysics Data System (ADS)

Ocłoń, Paweł; Nowak, Marzena; Majewski, Karol

2013-10-01

In this paper the results of simplified numerical analysis of water evaporation in vertical circular tubes are presented. The heat transfer in fluid domain (water or wet steam) and solid domain (tube wall) is analyzed. For the fluid domain the temperature field is calculated solving energy equation using the Control Volume Method and for the solid domain using the Finite Element Method. The heat transfer between fluid and solid domains is conjugated using the value of heat transfer coefficient from evaporating liquid to the tube wall. It is determined using the analytical Steiner-Taborek correlation. The pressure changes in fluid are computed using Friedel model.

On Structure and Properties of Amorphous Materials

PubMed Central

Stachurski, Zbigniew H.

2011-01-01

Mechanical, optical, magnetic and electronic properties of amorphous materials hold great promise towards current and emergent technologies. We distinguish at least four categories of amorphous (glassy) materials: (i) metallic; (ii) thin films; (iii) organic and inorganic thermoplastics; and (iv) amorphous permanent networks. Some fundamental questions about the atomic arrangements remain unresolved. This paper focuses on the models of atomic arrangements in amorphous materials. The earliest ideas of Bernal on the structure of liquids were followed by experiments and computer models for the packing of spheres. Modern approach is to carry out computer simulations with prediction that can be tested by experiments. A geometrical concept of an ideal amorphous solid is presented as a novel contribution to the understanding of atomic arrangements in amorphous solids. PMID:28824158

Computationally efficient method for optical simulation of solar cells and their applications

NASA Astrophysics Data System (ADS)

Semenikhin, I.; Zanuccoli, M.; Fiegna, C.; Vyurkov, V.; Sangiorgi, E.

2013-01-01

This paper presents two novel implementations of the Differential method to solve the Maxwell equations in nanostructured optoelectronic solid state devices. The first proposed implementation is based on an improved and computationally efficient T-matrix formulation that adopts multiple-precision arithmetic to tackle the numerical instability problem which arises due to evanescent modes. The second implementation adopts the iterative approach that allows to achieve low computational complexity O(N logN) or better. The proposed algorithms may work with structures with arbitrary spatial variation of the permittivity. The developed two-dimensional numerical simulator is applied to analyze the dependence of the absorption characteristics of a thin silicon slab on the morphology of the front interface and on the angle of incidence of the radiation with respect to the device surface.

Heat transfer in suspensions of rigid particles

NASA Astrophysics Data System (ADS)

Brandt, Luca; Niazi Ardekani, Mehdi; Abouali, Omid

2016-11-01

We study the heat transfer in laminar Couette flow of suspensions of rigid neutrally buoyant particles by means of numerical simulations. An Immersed Boundary Method is coupled with a VOF approach to simulate the heat transfer in the fluid and solid phase, enabling us to fully resolve the heat diffusion. First, we consider spherical particles and show that the proposed algorithm is able to reproduce the correlations between heat flux across the channel, the particle volume fraction and the heat diffusivity obtained in laboratory experiments and recently proposed in the literature, results valid in the limit of vanishing inertia. We then investigate the role of inertia on the heat transfer and show an increase of the suspension diffusivity at finite particle Reynolds numbers. Finally, we vary the relativity diffusivity of the fluid and solid phase and investigate its effect on the effective heat flux across the channel. The data are analyzed by considering the ensemble averaged energy equation and decomposing the heat flux in 4 different contributions, related to diffusion in the solid and fluid phase, and the correlations between wall-normal velocity and temperature fluctuations. Results for non-spherical particles will be examined before the meeting. Supported by the European Research Council Grant No. ERC-2013- CoG-616186, TRITOS. The authors acknowledge computer time provided by SNIC (Swedish National Infrastructure for Computing).

Hierarchical calibration and validation of computational fluid dynamics models for solid sorbent-based carbon capture

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

Lai, Canhai; Xu, Zhijie; Pan, Wenxiao

2016-01-01

To quantify the predictive confidence of a solid sorbent-based carbon capture design, a hierarchical validation methodology—consisting of basic unit problems with increasing physical complexity coupled with filtered model-based geometric upscaling has been developed and implemented. This paper describes the computational fluid dynamics (CFD) multi-phase reactive flow simulations and the associated data flows among different unit problems performed within the said hierarchical validation approach. The bench-top experiments used in this calibration and validation effort were carefully designed to follow the desired simple-to-complex unit problem hierarchy, with corresponding data acquisition to support model parameters calibrations at each unit problem level. A Bayesianmore » calibration procedure is employed and the posterior model parameter distributions obtained at one unit-problem level are used as prior distributions for the same parameters in the next-tier simulations. Overall, the results have demonstrated that the multiphase reactive flow models within MFIX can be used to capture the bed pressure, temperature, CO2 capture capacity, and kinetics with quantitative accuracy. The CFD modeling methodology and associated uncertainty quantification techniques presented herein offer a solid framework for estimating the predictive confidence in the virtual scale up of a larger carbon capture device.« less

Development of a Reduced-Order Model for Reacting Gas-Solids Flow using Proper Orthogonal Decomposition

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

McDaniel, Dwayne; Dulikravich, George; Cizmas, Paul

2017-11-27

This report summarizes the objectives, tasks and accomplishments made during the three year duration of this research project. The report presents the results obtained by applying advanced computational techniques to develop reduced-order models (ROMs) in the case of reacting multiphase flows based on high fidelity numerical simulation of gas-solids flow structures in risers and vertical columns obtained by the Multiphase Flow with Interphase eXchanges (MFIX) software. The research includes a numerical investigation of reacting and non-reacting gas-solids flow systems and computational analysis that will involve model development to accelerate the scale-up process for the design of fluidization systems by providingmore » accurate solutions that match the full-scale models. The computational work contributes to the development of a methodology for obtaining ROMs that is applicable to the system of gas-solid flows. Finally, the validity of the developed ROMs is evaluated by comparing the results against those obtained using the MFIX code. Additionally, the robustness of existing POD-based ROMs for multiphase flows is improved by avoiding non-physical solutions of the gas void fraction and ensuring that the reduced kinetics models used for reactive flows in fluidized beds are thermodynamically consistent.« less

Simulation of ceramic materials relevant for nuclear waste management: Case of La1-xEuxPO4 solid solution

NASA Astrophysics Data System (ADS)

Kowalski, Piotr M.; Ji, Yaqi; Li, Yan; Arinicheva, Yulia; Beridze, George; Neumeier, Stefan; Bukaemskiy, Andrey; Bosbach, Dirk

2017-02-01

Using powerful computational resources and state-of-the-art methods of computational chemistry we contribute to the research on novel nuclear waste forms by providing atomic scale description of processes that govern the structural incorporation and the interactions of radionuclides in host materials. Here we present various results of combined computational and experimental studies on La1-xEuxPO4 monazite-type solid solution. We discuss the performance of DFT + U method with the Hubbard U parameter value derived ab initio, and the derivation of various structural, thermodynamic and radiation-damage related properties. We show a correlation between the cation displacement probabilities and the solubility data, indicating that the binding of cations is the driving factor behind both processes. The combined atomistic modeling and experimental studies result in a superior characterization of the investigated material.

First principles calculations of thermal conductivity with out of equilibrium molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Puligheddu, Marcello; Gygi, Francois; Galli, Giulia

The prediction of the thermal properties of solids and liquids is central to numerous problems in condensed matter physics and materials science, including the study of thermal management of opto-electronic and energy conversion devices. We present a method to compute the thermal conductivity of solids by performing ab initio molecular dynamics at non equilibrium conditions. Our formulation is based on a generalization of the approach to equilibrium technique, using sinusoidal temperature gradients, and it only requires calculations of first principles trajectories and atomic forces. We discuss results and computational requirements for a representative, simple oxide, MgO, and compare with experiments and data obtained with classical potentials. This work was supported by MICCoM as part of the Computational Materials Science Program funded by the U.S. Department of Energy (DOE), Office of Science , Basic Energy Sciences (BES), Materials Sciences and Engineering Division under Grant DOE/BES 5J-30.

Comparison of competing segmentation standards for X-ray computed topographic imaging using Lattice Boltzmann techniques

NASA Astrophysics Data System (ADS)

Larsen, J. D.; Schaap, M. G.

2013-12-01

Recent advances in computing technology and experimental techniques have made it possible to observe and characterize fluid dynamics at the micro-scale. Many computational methods exist that can adequately simulate fluid flow in porous media. Lattice Boltzmann methods provide the distinct advantage of tracking particles at the microscopic level and returning macroscopic observations. While experimental methods can accurately measure macroscopic fluid dynamics, computational efforts can be used to predict and gain insight into fluid dynamics by utilizing thin sections or computed micro-tomography (CMT) images of core sections. Although substantial effort have been made to advance non-invasive imaging methods such as CMT, fluid dynamics simulations, and microscale analysis, a true three dimensional image segmentation technique has not been developed until recently. Many competing segmentation techniques are utilized in industry and research settings with varying results. In this study lattice Boltzmann method is used to simulate stokes flow in a macroporous soil column. Two dimensional CMT images were used to reconstruct a three dimensional representation of the original sample. Six competing segmentation standards were used to binarize the CMT volumes which provide distinction between solid phase and pore space. The permeability of the reconstructed samples was calculated, with Darcy's Law, from lattice Boltzmann simulations of fluid flow in the samples. We compare simulated permeability from differing segmentation algorithms to experimental findings.

A 3D coupled hydro-mechanical granular model for the prediction of hot tearing formation

NASA Astrophysics Data System (ADS)

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

2012-07-01

A new 3D coupled hydro-mechanical granular model that simulates hot tearing formation in metallic alloys is presented. The hydro-mechanical model consists of four separate 3D modules. (I) The Solidification Module (SM) is used for generating the initial solid-liquid geometry. Based on a Voronoi tessellation of randomly distributed nucleation centers, this module computes solidification within each polyhedron using a finite element based solute diffusion calculation for each element within the tessellation. (II) The Fluid Flow Module (FFM) calculates the solidification shrinkage and deformation-induced pressure drop within the intergranular liquid. (III) The Semi-solid Deformation Module (SDM) is used to simulate deformation of the granular structure via a combined finite element / discrete element method. In this module, deformation of the solid grains is modeled using an elasto-viscoplastic constitutive law. (IV) The Failure Module (FM) is used to simulate crack initiation and propagation with the fracture criterion estimated from the overpressure required to overcome the capillary forces at the liquid-gas interface. The FFM, SDM, and FM are coupled processes since solid deformation, intergranular flow, and crack initiation are deeply linked together. The granular model predictions have been validated against bulk data measured experimentally and calculated with averaging techniques.

Study of ceramic products and processing techniques in space. [using computerized simulation

NASA Technical Reports Server (NTRS)

Markworth, A. J.; Oldfield, W.

1974-01-01

An analysis of the solidification kinetics of beta alumina in a zero-gravity environment was carried out, using computer-simulation techniques, in order to assess the feasibility of producing high-quality single crystals of this material in space. The two coupled transport processes included were movement of the solid-liquid interface and diffusion of sodium atoms in the melt. Results of the simulation indicate that appreciable crystal-growth rates can be attained in space. Considerations were also made of the advantages offered by high-quality single crystals of beta alumina for use as a solid electrolyte; these clearly indicate that space-grown materials are superior in many respects to analogous terrestrially-grown crystals. Likewise, economic considerations, based on the rapidly expanding technological applications for beta alumina and related fast ionic conductors, reveal that the many superior qualities of space-grown material justify the added expense and experimental detail associated with space processing.

Computational modeling to predict mechanical function of joints: application to the lower leg with simulation of two cadaver studies.

PubMed

Liacouras, Peter C; Wayne, Jennifer S

2007-12-01

Computational models of musculoskeletal joints and limbs can provide useful information about joint mechanics. Validated models can be used as predictive devices for understanding joint function and serve as clinical tools for predicting the outcome of surgical procedures. A new computational modeling approach was developed for simulating joint kinematics that are dictated by bone/joint anatomy, ligamentous constraints, and applied loading. Three-dimensional computational models of the lower leg were created to illustrate the application of this new approach. Model development began with generating three-dimensional surfaces of each bone from CT images and then importing into the three-dimensional solid modeling software SOLIDWORKS and motion simulation package COSMOSMOTION. Through SOLIDWORKS and COSMOSMOTION, each bone surface file was filled to create a solid object and positioned necessary components added, and simulations executed. Three-dimensional contacts were added to inhibit intersection of the bones during motion. Ligaments were represented as linear springs. Model predictions were then validated by comparison to two different cadaver studies, syndesmotic injury and repair and ankle inversion following ligament transection. The syndesmotic injury model was able to predict tibial rotation, fibular rotation, and anterior/posterior displacement. In the inversion simulation, calcaneofibular ligament extension and angles of inversion compared well. Some experimental data proved harder to simulate accurately, due to certain software limitations and lack of complete experimental data. Other parameters that could not be easily obtained experimentally can be predicted and analyzed by the computational simulations. In the syndesmotic injury study, the force generated in the tibionavicular and calcaneofibular ligaments reduced with the insertion of the staple, indicating how this repair technique changes joint function. After transection of the calcaneofibular ligament in the inversion stability study, a major increase in force was seen in several of the ligaments on the lateral aspect of the foot and ankle, indicating the recruitment of other structures to permit function after injury. Overall, the computational models were able to predict joint kinematics of the lower leg with particular focus on the ankle complex. This same approach can be taken to create models of other limb segments such as the elbow and wrist. Additional parameters can be calculated in the models that are not easily obtained experimentally such as ligament forces, force transmission across joints, and three-dimensional movement of all bones. Muscle activation can be incorporated in the model through the action of applied forces within the software for future studies.

Model of lidar range-Doppler signatures of solid rocket fuel plumes

NASA Astrophysics Data System (ADS)

Bankman, Isaac N.; Giles, John W.; Chan, Stephen C.; Reed, Robert A.

2004-09-01

The analysis of particles produced by solid rocket motor fuels relates to two types of studies: the effect of these particles on the Earth's ozone layer, and the dynamic flight behavior of solid fuel boosters used by the NASA Space Shuttle. Since laser backscatter depends on the particle size and concentration, a lidar system can be used to analyze the particle distributions inside a solid rocket plume in flight. We present an analytical model that simulates the lidar returns from solid rocket plumes including effects of beam profile, spot size, polarization and sensing geometry. The backscatter and extinction coefficients of alumina particles are computed with the T-matrix method that can address non-spherical particles. The outputs of the model include time-resolved return pulses and range-Doppler signatures. Presented examples illustrate the effects of sensing geometry.

An added-mass partition algorithm for fluid–structure interactions of compressible fluids and nonlinear solids

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

Banks, J.W., E-mail: banksj3@rpi.edu; Henshaw, W.D., E-mail: henshw@rpi.edu; Kapila, A.K., E-mail: kapila@rpi.edu

We describe an added-mass partitioned (AMP) algorithm for solving fluid–structure interaction (FSI) problems involving inviscid compressible fluids interacting with nonlinear solids that undergo large rotations and displacements. The computational approach is a mixed Eulerian–Lagrangian scheme that makes use of deforming composite grids (DCG) to treat large changes in the geometry in an accurate, flexible, and robust manner. The current work extends the AMP algorithm developed in Banks et al. [1] for linearly elasticity to the case of nonlinear solids. To ensure stability for the case of light solids, the new AMP algorithm embeds an approximate solution of a nonlinear fluid–solidmore » Riemann (FSR) problem into the interface treatment. The solution to the FSR problem is derived and shown to be of a similar form to that derived for linear solids: the state on the interface being fundamentally an impedance-weighted average of the fluid and solid states. Numerical simulations demonstrate that the AMP algorithm is stable even for light solids when added-mass effects are large. The accuracy and stability of the AMP scheme is verified by comparison to an exact solution using the method of analytical solutions and to a semi-analytical solution that is obtained for a rotating solid disk immersed in a fluid. The scheme is applied to the simulation of a planar shock impacting a light elliptical-shaped solid, and comparisons are made between solutions of the FSI problem for a neo-Hookean solid, a linearly elastic solid, and a rigid solid. The ability of the approach to handle large deformations is demonstrated for a problem of a high-speed flow past a light, thin, and flexible solid beam.« less

Modeling Dissolved Solids in the Rincon Valley, New Mexico Using RiverWare

NASA Astrophysics Data System (ADS)

Abudu, S.; Ahn, S. R.; Sheng, Z.

2017-12-01

Simulating transport and storage of dissolved solids in surface water and underlying alluvial aquifer is essential to evaluate the impacts of surface water operations, groundwater pumping, and climate variability on the spatial and temporal variability of salinity in the Rio Grande Basin. In this study, we developed a monthly RiverWare water quantity and quality model to simulate the both concentration and loads of dissolved solids for the Rincon Valley, New Mexico from Caballo Reservoir to Leasburg Dam segment of the Rio Grande. The measured flows, concentration and loads of dissolved solids in the main stream and drains were used to develop RiveWare model using 1980-1988 data for calibration, and 1989-1995 data for validation. The transport of salt is tracked using discretized salt and post-process approaches. Flow and salt exchange between the surface water and adjacent groundwater objects is computed using "soil moisture salt with supplemental flow" method in the RiverWare. In the groundwater objects, the "layered salt" method is used to simulate concentration of the dissolved solids in the shallow groundwater storage. In addition, the estimated local inflows under different weather conditions by using a calibrated Soil Water Assessment Tool (SWAT) were fed into the RiverWare to refine the simulation of the flow and dissolved solids. The results show the salt concentration and loads increased at Leasburg Dam, which indicates the river collects salts from the agricultural return flow and the underlying aquifer. The RiverWare model with the local inflow fed by SWAT delivered the better quantification of temporal and spatial salt exchange patterns between the river and the underlying aquifer. The results from the proposed modeling approach can be used to refine the current mass-balance budgets for dissolved-solids transport in the Rio Grande, and provide guidelines for planning and decision-making to control salinity in arid river environment.

Benchmarking of Computational Models for NDE and SHM of Composites

NASA Technical Reports Server (NTRS)

Wheeler, Kevin; Leckey, Cara; Hafiychuk, Vasyl; Juarez, Peter; Timucin, Dogan; Schuet, Stefan; Hafiychuk, Halyna

2016-01-01

Ultrasonic wave phenomena constitute the leading physical mechanism for nondestructive evaluation (NDE) and structural health monitoring (SHM) of solid composite materials such as carbon-fiber-reinforced polymer (CFRP) laminates. Computational models of ultrasonic guided-wave excitation, propagation, scattering, and detection in quasi-isotropic laminates can be extremely valuable in designing practically realizable NDE and SHM hardware and software with desired accuracy, reliability, efficiency, and coverage. This paper presents comparisons of guided-wave simulations for CFRP composites implemented using three different simulation codes: two commercial finite-element analysis packages, COMSOL and ABAQUS, and a custom code implementing the Elastodynamic Finite Integration Technique (EFIT). Comparisons are also made to experimental laser Doppler vibrometry data and theoretical dispersion curves.

Vectorization for Molecular Dynamics on Intel Xeon Phi Corpocessors

NASA Astrophysics Data System (ADS)

Yi, Hongsuk

2014-03-01

Many modern processors are capable of exploiting data-level parallelism through the use of single instruction multiple data (SIMD) execution. The new Intel Xeon Phi coprocessor supports 512 bit vector registers for the high performance computing. In this paper, we have developed a hierarchical parallelization scheme for accelerated molecular dynamics simulations with the Terfoff potentials for covalent bond solid crystals on Intel Xeon Phi coprocessor systems. The scheme exploits multi-level parallelism computing. We combine thread-level parallelism using a tightly coupled thread-level and task-level parallelism with 512-bit vector register. The simulation results show that the parallel performance of SIMD implementations on Xeon Phi is apparently superior to their x86 CPU architecture.

Moose: An Open-Source Framework to Enable Rapid Development of Collaborative, Multi-Scale, Multi-Physics Simulation Tools

NASA Astrophysics Data System (ADS)

Slaughter, A. E.; Permann, C.; Peterson, J. W.; Gaston, D.; Andrs, D.; Miller, J.

2014-12-01

The Idaho National Laboratory (INL)-developed Multiphysics Object Oriented Simulation Environment (MOOSE; www.mooseframework.org), is an open-source, parallel computational framework for enabling the solution of complex, fully implicit multiphysics systems. MOOSE provides a set of computational tools that scientists and engineers can use to create sophisticated multiphysics simulations. Applications built using MOOSE have computed solutions for chemical reaction and transport equations, computational fluid dynamics, solid mechanics, heat conduction, mesoscale materials modeling, geomechanics, and others. To facilitate the coupling of diverse and highly-coupled physical systems, MOOSE employs the Jacobian-free Newton-Krylov (JFNK) method when solving the coupled nonlinear systems of equations arising in multiphysics applications. The MOOSE framework is written in C++, and leverages other high-quality, open-source scientific software packages such as LibMesh, Hypre, and PETSc. MOOSE uses a "hybrid parallel" model which combines both shared memory (thread-based) and distributed memory (MPI-based) parallelism to ensure efficient resource utilization on a wide range of computational hardware. MOOSE-based applications are inherently modular, which allows for simulation expansion (via coupling of additional physics modules) and the creation of multi-scale simulations. Any application developed with MOOSE supports running (in parallel) any other MOOSE-based application. Each application can be developed independently, yet easily communicate with other applications (e.g., conductivity in a slope-scale model could be a constant input, or a complete phase-field micro-structure simulation) without additional code being written. This method of development has proven effective at INL and expedites the development of sophisticated, sustainable, and collaborative simulation tools.

How to identify dislocations in molecular dynamics simulations?

NASA Astrophysics Data System (ADS)

Li, Duo; Wang, FengChao; Yang, ZhenYu; Zhao, YaPu

2014-12-01

Dislocations are of great importance in revealing the underlying mechanisms of deformed solid crystals. With the development of computational facilities and technologies, the observations of dislocations at atomic level through numerical simulations are permitted. Molecular dynamics (MD) simulation suggests itself as a powerful tool for understanding and visualizing the creation of dislocations as well as the evolution of crystal defects. However, the numerical results from the large-scale MD simulations are not very illuminating by themselves and there exist various techniques for analyzing dislocations and the deformed crystal structures. Thus, it is a big challenge for the beginners in this community to choose a proper method to start their investigations. In this review, we summarized and discussed up to twelve existing structure characterization methods in MD simulations of deformed crystal solids. A comprehensive comparison was made between the advantages and disadvantages of these typical techniques. We also examined some of the recent advances in the dynamics of dislocations related to the hydraulic fracturing. It was found that the dislocation emission has a significant effect on the propagation and bifurcation of the crack tip in the hydraulic fracturing.

Pressure Oscillations and Structural Vibrations in Space Shuttle RSRM and ETM-3 Motors

NASA Technical Reports Server (NTRS)

Mason, D. R.; Morstadt, R. A.; Cannon, S. M.; Gross, E. G.; Nielsen, D. B.

2004-01-01

The complex interactions between internal motor pressure oscillations resulting from vortex shedding, the motor's internal acoustic modes, and the motor's structural vibration modes were assessed for the Space Shuttle four-segment booster Reusable Solid Rocket Motor and for the five-segment engineering test motor ETM-3. Two approaches were applied 1) a predictive procedure based on numerically solving modal representations of a solid rocket motor s acoustic equations of motion and 2) a computational fluid dynamics two-dimensional axi-symmetric large eddy simulation at discrete motor burn times.

Computer simulation of concentrated solid solution strengthening

NASA Technical Reports Server (NTRS)

Kuo, C. T. K.; Arsenault, R. J.

1976-01-01

The interaction forces between a straight edge dislocation moving through a three-dimensional block containing a random array of solute atoms were determined. The yield stress at 0 K was obtained by determining the average maximum solute-dislocation interaction force that is encountered by edge dislocation, and an expression relating the yield stress to the length of the dislocation and the solute concentration is provided. The magnitude of the solid solution strengthening due to solute atoms can be determined directly from the numerical results, provided the dislocation line length that moves as a unit is specified.

Benchmark tests for a Formula SAE Student car prototyping

NASA Astrophysics Data System (ADS)

Mariasiu, Florin

2011-12-01

Aerodynamic characteristics of a vehicle are important elements in its design and construction. A low drag coefficient brings significant fuel savings and increased engine power efficiency. In designing and developing vehicles trough computer simulation process to determine the vehicles aerodynamic characteristics are using dedicated CFD (Computer Fluid Dynamics) software packages. However, the results obtained by this faster and cheaper method, are validated by experiments in wind tunnels tests, which are expensive and were complex testing equipment are used in relatively high costs. Therefore, the emergence and development of new low-cost testing methods to validate CFD simulation results would bring great economic benefits for auto vehicles prototyping process. This paper presents the initial development process of a Formula SAE Student race-car prototype using CFD simulation and also present a measurement system based on low-cost sensors through which CFD simulation results were experimentally validated. CFD software package used for simulation was Solid Works with the FloXpress add-on and experimental measurement system was built using four piezoresistive force sensors FlexiForce type.

Numerical Simulation of Flow Through an Artificial Heart

NASA Technical Reports Server (NTRS)

Rogers, Stuart E.; Kutler, Paul; Kwak, Dochan; Kiris, Cetin

1989-01-01

A solution procedure was developed that solves the unsteady, incompressible Navier-Stokes equations, and was used to numerically simulate viscous incompressible flow through a model of the Pennsylvania State artificial heart. The solution algorithm is based on the artificial compressibility method, and uses flux-difference splitting to upwind the convective terms; a line-relaxation scheme is used to solve the equations. The time-accuracy of the method is obtained by iteratively solving the equations at each physical time step. The artificial heart geometry involves a piston-type action with a moving solid wall. A single H-grid is fit inside the heart chamber. The grid is continuously compressed and expanded with a constant number of grid points to accommodate the moving piston. The computational domain ends at the valve openings where nonreflective boundary conditions based on the method of characteristics are applied. Although a number of simplifing assumptions were made regarding the geometry, the computational results agreed reasonably well with an experimental picture. The computer time requirements for this flow simulation, however, are quite extensive. Computational study of this type of geometry would benefit greatly from improvements in computer hardware speed and algorithm efficiency enhancements.

Stochastic four-way coupling of gas-solid flows for Large Eddy Simulations

NASA Astrophysics Data System (ADS)

Curran, Thomas; Denner, Fabian; van Wachem, Berend

2017-11-01

The interaction of solid particles with turbulence has for long been a topic of interest for predicting the behavior of industrially relevant flows. For the turbulent fluid phase, Large Eddy Simulation (LES) methods are widely used for their low computational cost, leaving only the sub-grid scales (SGS) of turbulence to be modelled. Although LES has seen great success in predicting the behavior of turbulent single-phase flows, the development of LES for turbulent gas-solid flows is still in its infancy. This contribution aims at constructing a model to describe the four-way coupling of particles in an LES framework, by considering the role particles play in the transport of turbulent kinetic energy across the scales. Firstly, a stochastic model reconstructing the sub-grid velocities for the particle tracking is presented. Secondly, to solve particle-particle interaction, most models involve a deterministic treatment of the collisions. We finally introduce a stochastic model for estimating the collision probability. All results are validated against fully resolved DNS-DPS simulations. The final goal of this contribution is to propose a global stochastic method adapted to two-phase LES simulation where the number of particles considered can be significantly increased. Financial support from PetroBras is gratefully acknowledged.

From in silica to in silico: retention thermodynamics at solid-liquid interfaces.

PubMed

El Hage, Krystel; Bemish, Raymond J; Meuwly, Markus

2018-06-28

The dynamics of solvated molecules at the solid/liquid interface is essential for a molecular-level understanding for the solution thermodynamics in reversed phase liquid chromatography (RPLC). The heterogeneous nature of the systems and the competing intermolecular interactions makes solute retention in RPLC a surprisingly challenging problem which benefits greatly from modelling at atomistic resolution. However, the quality of the underlying computational model needs to be sufficiently accurate to provide a realistic description of the energetics and dynamics of systems, especially for solution-phase simulations. Here, the retention thermodynamics and the retention mechanism of a range of benzene-derivatives in C18 stationary-phase chains in contact with water/methanol mixtures is studied using point charge (PC) and multipole (MTP) electrostatic models. The results demonstrate that free energy simulations with a faithful MTP representation of the computational model provide quantitative and molecular level insight into the thermodynamics of adsorption/desorption in chromatographic systems while a conventional PC representation fails in doing so. This provides a rational basis to develop more quantitative and validated models for the optimization of separation systems.

Mermin-Wagner fluctuations in 2D amorphous solids.

PubMed

Illing, Bernd; Fritschi, Sebastian; Kaiser, Herbert; Klix, Christian L; Maret, Georg; Keim, Peter

2017-02-21

In a recent commentary, J. M. Kosterlitz described how D. Thouless and he got motivated to investigate melting and suprafluidity in two dimensions [Kosterlitz JM (2016) J Phys Condens Matter 28:481001]. It was due to the lack of broken translational symmetry in two dimensions-doubting the existence of 2D crystals-and the first computer simulations foretelling 2D crystals (at least in tiny systems). The lack of broken symmetries proposed by D. Mermin and H. Wagner is caused by long wavelength density fluctuations. Those fluctuations do not only have structural impact, but additionally a dynamical one: They cause the Lindemann criterion to fail in 2D in the sense that the mean squared displacement of atoms is not limited. Comparing experimental data from 3D and 2D amorphous solids with 2D crystals, we disentangle Mermin-Wagner fluctuations from glassy structural relaxations. Furthermore, we demonstrate with computer simulations the logarithmic increase of displacements with system size: Periodicity is not a requirement for Mermin-Wagner fluctuations, which conserve the homogeneity of space on long scales.

Mermin-Wagner fluctuations in 2D amorphous solids

NASA Astrophysics Data System (ADS)

Illing, Bernd; Fritschi, Sebastian; Kaiser, Herbert; Klix, Christian L.; Maret, Georg; Keim, Peter

2017-02-01

In a recent commentary, J. M. Kosterlitz described how D. Thouless and he got motivated to investigate melting and suprafluidity in two dimensions [Kosterlitz JM (2016) J Phys Condens Matter 28:481001]. It was due to the lack of broken translational symmetry in two dimensions—doubting the existence of 2D crystals—and the first computer simulations foretelling 2D crystals (at least in tiny systems). The lack of broken symmetries proposed by D. Mermin and H. Wagner is caused by long wavelength density fluctuations. Those fluctuations do not only have structural impact, but additionally a dynamical one: They cause the Lindemann criterion to fail in 2D in the sense that the mean squared displacement of atoms is not limited. Comparing experimental data from 3D and 2D amorphous solids with 2D crystals, we disentangle Mermin-Wagner fluctuations from glassy structural relaxations. Furthermore, we demonstrate with computer simulations the logarithmic increase of displacements with system size: Periodicity is not a requirement for Mermin-Wagner fluctuations, which conserve the homogeneity of space on long scales.

Elastic properties of dense solid phases of hard cyclic pentamers and heptamers in two dimensions.

PubMed

Wojciechowski, K W; Tretiakov, K V; Kowalik, M

2003-03-01

Systems of model planar, nonconvex, hard-body "molecules" of fivefold and sevenfold symmetry axes are studied by constant pressure Monte Carlo simulations with variable shape of the periodic box. The molecules, referred to as pentamers (heptamers), are composed of five (seven) identical hard disks "atoms" with centers forming regular pentagons (heptagons) of sides equal to the disk diameter. The elastic compliances of defect-free solid phases are computed by analysis of strain fluctuations and the reference (equilibrium) state is determined within the same run in which the elastic properties are computed. Results obtained by using pseudorandom number generators based on the idea proposed by Holian and co-workers [Holian et al., Phys. Rev. E 50, 1607 (1994)] are in good agreement with the results generated by DRAND48. It is shown that singular behavior of the elastic constants near close packing is in agreement with the free volume approximation; the coefficients of the leading singularities are estimated. The simulations prove that the highest density structures of heptamers (in which the molecules cannot rotate) are auxetic, i.e., show negative Poisson ratios.

Mermin–Wagner fluctuations in 2D amorphous solids

PubMed Central

Illing, Bernd; Fritschi, Sebastian; Kaiser, Herbert; Klix, Christian L.; Maret, Georg; Keim, Peter

2017-01-01

In a recent commentary, J. M. Kosterlitz described how D. Thouless and he got motivated to investigate melting and suprafluidity in two dimensions [Kosterlitz JM (2016) J Phys Condens Matter 28:481001]. It was due to the lack of broken translational symmetry in two dimensions—doubting the existence of 2D crystals—and the first computer simulations foretelling 2D crystals (at least in tiny systems). The lack of broken symmetries proposed by D. Mermin and H. Wagner is caused by long wavelength density fluctuations. Those fluctuations do not only have structural impact, but additionally a dynamical one: They cause the Lindemann criterion to fail in 2D in the sense that the mean squared displacement of atoms is not limited. Comparing experimental data from 3D and 2D amorphous solids with 2D crystals, we disentangle Mermin–Wagner fluctuations from glassy structural relaxations. Furthermore, we demonstrate with computer simulations the logarithmic increase of displacements with system size: Periodicity is not a requirement for Mermin–Wagner fluctuations, which conserve the homogeneity of space on long scales. PMID:28137872

Mass transfer effect of the stalk contraction-relaxation cycle of Vorticella convallaria

NASA Astrophysics Data System (ADS)

Zhou, Jiazhong; Admiraal, David; Ryu, Sangjin

2014-11-01

Vorticella convallaria is a genus of protozoa living in freshwater. Its stalk contracts and coil pulling the cell body towards the substrate at a remarkable speed, and then relaxes to its extended state much more slowly than the contraction. However, the reason for Vorticella's stalk contraction is still unknown. It is presumed that water flow induced by the stalk contraction-relaxation cycle may augment mass transfer near the substrate. We investigated this hypothesis using an experimental model with particle tracking velocimetry and a computational fluid dynamics model. In both approaches, Vorticella was modeled as a solid sphere translating perpendicular to a solid surface in water. After having been validated by the experimental model and verified by grid convergence index test, the computational model simulated water flow during the cycle based on the measured time course of stalk length changes of Vorticella. Based on the simulated flow field, we calculated trajectories of particles near the model Vorticella, and then evaluated the mass transfer effect of Vorticella's stalk contraction based on the particles' motion. We acknowlege support from Laymann Seed Grant of the University of Nebraska-Lincoln.

Leaching of heavy metals from E-waste in simulated landfill columns

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

Li Yadong; Richardson, Jay B.; Mark Bricka, R.

2009-07-15

In recent history the volume of electronic products purchased by consumers has dramatically escalated. As a result this has produced an ever-increasing electronic waste (E-waste) stream, which has generated concerns regarding the E-waste's potential for adversely impacting the environment. The leaching of toxic substances from obsolete personal computers (PCs) and cathode ray tubes (CRTs) of televisions and monitors, which are the most significant components in E-waste stream, was studied using landfill simulation in columns. Five columns were employed. One column served as a control which was filled with municipal solid waste (MSW), two columns were filled with a mixture ofmore » MSW and CRTs, and the other two were filled with MSW and computer components including printed wire boards, hard disc drives, floppy disc drives, CD/DVD drives, and power supply units. The leachate generated from the columns was monitored for toxic materials throughout the two-year duration of the study. Results indicate that lead (Pb) and various other heavy metals that were of environmental and health concern were not detected in the leachate from the simulators. When the samples of the solids were collected from underneath the E-waste in the columns and were analyzed, significant amount of Pb was detected. This indicates that Pb could readily leach from the E-waste, but was absorbed by the solids around the E-waste materials. While Pb was not observed in the leachate in this study, it is likely that the Pb would eventually enter the leachate after a long term transport.« less

Calculation of Electronic Structure and Field Induced Magnetic Collapse in Ferroic Materials

NASA Astrophysics Data System (ADS)

Entel, Peter; Arróyave, Raymundo; Singh, Navdeep; Sokolovskiy, Vladimir V.; Buchelnikov, Vasiliy D.

We have performed ab inito electronic structure calculations and Monte Carlo simulations of FeRh, Mn3GaC and Heusler intermetallics alloys such as Ni-Co-Cr-Mn-(Ga, In, Sn) which are of interest for solid refrigeration and energy systems, an emerging technology involving such solid-solid systems. The calculations reveal that the important magnetic phase diagrams of these alloys which show the magnetic collapse and allow predictions of the related magnetocaloric effect (MCE) which they exhibit at finite temperatures, can be obtained by ab inito and Monte Carlo computations in qualitatively good agreement with experimental data. This is a one-step procedure from theory to alloy design of ferroic functional devices.

Thermocapillary flow and melt/solid interfaces in floating-zone crystal growth under microgravity

NASA Technical Reports Server (NTRS)

Lan, C. W.; Kou, Sindo

1990-01-01

Computer simulation of steady-state axisymmetrical heat transfer and fluid flow was conducted to study thermocapillary flow and melt/solid interfaces in floating-zone crystal growth under microgravity. The effects of key variables on the extent of thermocapillary flow in the melt zone, the shapes of melt/solid interfaces and the length of the melt zone were discussed. These variables are: (1) the temperature coefficient of surface tension (or the Marangoni number), (2) the pulling speed (or the Peclet number), (3) the feed rod radius, (4) the ambient temperature distribution, (5) the heat transfer coefficient (or the Biot number), and (6) the thermal diffusivity of the material (or the Prandtl number).

Wetting Hysteresis at the Molecular Scale

NASA Technical Reports Server (NTRS)

Jin, Wei; Koplik, Joel; Banavar, Jayanth R.

1996-01-01

The motion of a fluid-fluid-solid contact line on a rough surface is well known to display hysteresis in the contact angle vs. velocity relationship. In order to understand the phenomenon at a fundamental microscopic level, we have conducted molecular dynamics computer simulations of a Wilhelmy plate experiment in which a solid surface is dipped into a liquid bath, and the force-velocity characteristics are measured. We directly observe a systematic variation of force and contact angle with velocity, which is single-valued for the case of an atomically smooth solid surface. In the microscopically rough case, however, we find (as intuitively expected) an open hysteresis loop. Further characterization of the interface dynamics is in progress.

ALEGRA -- A massively parallel h-adaptive code for solid dynamics

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

Summers, R.M.; Wong, M.K.; Boucheron, E.A.

1997-12-31

ALEGRA is a multi-material, arbitrary-Lagrangian-Eulerian (ALE) code for solid dynamics designed to run on massively parallel (MP) computers. It combines the features of modern Eulerian shock codes, such as CTH, with modern Lagrangian structural analysis codes using an unstructured grid. ALEGRA is being developed for use on the teraflop supercomputers to conduct advanced three-dimensional (3D) simulations of shock phenomena important to a variety of systems. ALEGRA was designed with the Single Program Multiple Data (SPMD) paradigm, in which the mesh is decomposed into sub-meshes so that each processor gets a single sub-mesh with approximately the same number of elements. Usingmore » this approach the authors have been able to produce a single code that can scale from one processor to thousands of processors. A current major effort is to develop efficient, high precision simulation capabilities for ALEGRA, without the computational cost of using a global highly resolved mesh, through flexible, robust h-adaptivity of finite elements. H-adaptivity is the dynamic refinement of the mesh by subdividing elements, thus changing the characteristic element size and reducing numerical error. The authors are working on several major technical challenges that must be met to make effective use of HAMMER on MP computers.« less

High-Performance First-Principles Molecular Dynamics for Predictive Theory and Modeling

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

Gygi, Francois; Galli, Giulia; Schwegler, Eric

This project focused on developing high-performance software tools for First-Principles Molecular Dynamics (FPMD) simulations, and applying them in investigations of materials relevant to energy conversion processes. FPMD is an atomistic simulation method that combines a quantum-mechanical description of electronic structure with the statistical description provided by molecular dynamics (MD) simulations. This reliance on fundamental principles allows FPMD simulations to provide a consistent description of structural, dynamical and electronic properties of a material. This is particularly useful in systems for which reliable empirical models are lacking. FPMD simulations are increasingly used as a predictive tool for applications such as batteries, solarmore » energy conversion, light-emitting devices, electro-chemical energy conversion devices and other materials. During the course of the project, several new features were developed and added to the open-source Qbox FPMD code. The code was further optimized for scalable operation of large-scale, Leadership-Class DOE computers. When combined with Many-Body Perturbation Theory (MBPT) calculations, this infrastructure was used to investigate structural and electronic properties of liquid water, ice, aqueous solutions, nanoparticles and solid-liquid interfaces. Computing both ionic trajectories and electronic structure in a consistent manner enabled the simulation of several spectroscopic properties, such as Raman spectra, infrared spectra, and sum-frequency generation spectra. The accuracy of the approximations used allowed for direct comparisons of results with experimental data such as optical spectra, X-ray and neutron diffraction spectra. The software infrastructure developed in this project, as applied to various investigations of solids, liquids and interfaces, demonstrates that FPMD simulations can provide a detailed, atomic-scale picture of structural, vibrational and electronic properties of complex systems relevant to energy conversion devices.« less

Numerical simulation of the interaction of biological cells with an ice front during freezing

NASA Astrophysics Data System (ADS)

Carin, M.; Jaeger, M.

2001-12-01

The goal of this study is a better understanding of the interaction between cells and a solidification front during a cryopreservation process. This technique of freezing is commonly used to conserve biological material for long periods at low temperatures. However the biophysical mechanisms of cell injuries during freezing are difficult to understand because a cell is a very sophisticated microstructure interacting with its environment. We have developed a finite element model to simulate the response of cells to an advancing solidification front. A special front-tracking technique is used to compute the motion of the cell membrane and the ice front during freezing. The model solves the conductive heat transfer equation and the diffusion equation of a solute on a domain containing three phases: one or more cells, the extra-cellular solution and the growing ice. This solid phase growing from a binary salt solution rejects the solute in the liquid phase and increases the solute gradient around the cell. This induces the shrinkage of the cell. The model is used to simulate the engulfment of one cell modelling a red blood cell by an advancing solidification front initially planar or not is computed. We compare the incorporation of a cell with that of a solid particle.

Inviscid and Viscous CFD Analysis of Booster Separation for the Space Launch System Vehicle

NASA Technical Reports Server (NTRS)

Dalle, Derek J.; Rogers, Stuart E.; Chan, William M.; Lee, Henry C.

2016-01-01

This paper presents details of Computational Fluid Dynamic (CFD) simulations of the Space Launch System during solid-rocket booster separation using the Cart3D inviscid and Overflow viscous CFD codes. The discussion addresses the use of multiple data sources of computational aerodynamics, experimental aerodynamics, and trajectory simulations for this critical phase of flight. Comparisons are shown between Cart3D simulations and a wind tunnel test performed at NASA Langley Research Center's Unitary Plan Wind Tunnel, and further comparisons are shown between Cart3D and viscous Overflow solutions for the flight vehicle. The Space Launch System (SLS) is a new exploration-class launch vehicle currently in development that includes two Solid Rocket Boosters (SRBs) modified from Space Shuttle hardware. These SRBs must separate from the SLS core during a phase of flight where aerodynamic loads are nontrivial. The main challenges for creating a separation aerodynamic database are the large number of independent variables (including orientation of the core, relative position and orientation of the boosters, and rocket thrust levels) and the complex flow caused by exhaust plumes of the booster separation motors (BSMs), which are small rockets designed to push the boosters away from the core by firing partially in the direction opposite to the motion of the vehicle.

A Twist on the Richtmyer-Meshkov Instability

NASA Astrophysics Data System (ADS)

Rollin, Bertrand; Koneru, Rahul; Ouellet, Frederick

2017-11-01

The Richtmyer-Meshkov instability is caused by the interaction of a shock wave with a perturbed interface between two fluids of different densities. Typical contexts in which it plays a key role include inertial confinement fusion, supernovae or scramjets. However, little is known of the phenomenology of this instability if one of the interacting media is a dense solid-particle phase. In the context of an explosive dispersal of particles, this gas-particle variant of the Richtmyer-Meshkov instability may play a role in the late time formation of aerodynamically stable particle jets. Thus, this numerical experiment aims at shedding some light on this phenomenon with the help of high fidelity numerical simulations. Using a Eulerian-Lagrangian approach, we track trajectories of computational particles composing an initially corrugated solid particle curtain, in a two-dimensional planar geometry. This study explores the effects of the initial shape (designed using single mode and multimode perturbations) and volume fraction of the particle curtain on its subsequent evolution. Complexities associated with compaction of the curtain of particles to the random close packing limit are avoided by constraining simulations to modest initial volume fraction of particles. This work was supported by the U.S. DoE, NNSA, Advanced Simulation and Computing Program, as a Cooperative Agreement under the Predictive Science Academic Alliance Program, under Contract No. DE-NA0002378.

Modeling of electron-specimen interaction in scanning electron microscope for e-beam metrology and inspection: challenges and perspectives

NASA Astrophysics Data System (ADS)

Suzuki, Makoto; Kameda, Toshimasa; Doi, Ayumi; Borisov, Sergey; Babin, Sergey

2018-03-01

The interpretation of scanning electron microscopy (SEM) images of the latest semiconductor devices is not intuitive and requires comparison with computed images based on theoretical modeling and simulations. For quantitative image prediction and geometrical reconstruction of the specimen structure, the accuracy of the physical model is essential. In this paper, we review the current models of electron-solid interaction and discuss their accuracy. We perform the comparison of the simulated results with our experiments of SEM overlay of under-layer, grain imaging of copper interconnect, and hole bottom visualization by angular selective detectors, and show that our model well reproduces the experimental results. Remaining issues for quantitative simulation are also discussed, including the accuracy of the charge dynamics, treatment of beam skirt, and explosive increase in computing time.

Numerical Modeling of Saturated Boiling in a Heated Tube

NASA Technical Reports Server (NTRS)

Majumdar, Alok; LeClair, Andre; Hartwig, Jason

2017-01-01

This paper describes a mathematical formulation and numerical solution of boiling in a heated tube. The mathematical formulation involves a discretization of the tube into a flow network consisting of fluid nodes and branches and a thermal network consisting of solid nodes and conductors. In the fluid network, the mass, momentum and energy conservation equations are solved and in the thermal network, the energy conservation equation of solids is solved. A pressure-based, finite-volume formulation has been used to solve the equations in the fluid network. The system of equations is solved by a hybrid numerical scheme which solves the mass and momentum conservation equations by a simultaneous Newton-Raphson method and the energy conservation equation by a successive substitution method. The fluid network and thermal network are coupled through heat transfer between the solid and fluid nodes which is computed by Chen's correlation of saturated boiling heat transfer. The computer model is developed using the Generalized Fluid System Simulation Program and the numerical predictions are compared with test data.

Computational Fluid Dynamics–Discrete Element Method (CFD-DEM) Study of Mass-Transfer Mechanisms in Riser Flow

PubMed Central

2017-01-01

We report a computational fluid dynamics–discrete element method (CFD-DEM) simulation study on the interplay between mass transfer and a heterogeneous catalyzed chemical reaction in cocurrent gas-particle flows as encountered in risers. Slip velocity, axial gas dispersion, gas bypassing, and particle mixing phenomena have been evaluated under riser flow conditions to study the complex system behavior in detail. The most important factors are found to be directly related to particle cluster formation. Low air-to-solids flux ratios lead to more heterogeneous systems, where the cluster formation is more pronounced and mass transfer more influenced. Falling clusters can be partially circumvented by the gas phase, which therefore does not fully interact with the cluster particles, leading to poor gas–solid contact efficiencies. Cluster gas–solid contact efficiencies are quantified at several gas superficial velocities, reaction rates, and dilution factors in order to gain more insight regarding the influence of clustering phenomena on the performance of riser reactors. PMID:28553011

Computational Fluid Dynamics-Discrete Element Method (CFD-DEM) Study of Mass-Transfer Mechanisms in Riser Flow.

PubMed

Carlos Varas, Álvaro E; Peters, E A J F; Kuipers, J A M

2017-05-17

We report a computational fluid dynamics-discrete element method (CFD-DEM) simulation study on the interplay between mass transfer and a heterogeneous catalyzed chemical reaction in cocurrent gas-particle flows as encountered in risers. Slip velocity, axial gas dispersion, gas bypassing, and particle mixing phenomena have been evaluated under riser flow conditions to study the complex system behavior in detail. The most important factors are found to be directly related to particle cluster formation. Low air-to-solids flux ratios lead to more heterogeneous systems, where the cluster formation is more pronounced and mass transfer more influenced. Falling clusters can be partially circumvented by the gas phase, which therefore does not fully interact with the cluster particles, leading to poor gas-solid contact efficiencies. Cluster gas-solid contact efficiencies are quantified at several gas superficial velocities, reaction rates, and dilution factors in order to gain more insight regarding the influence of clustering phenomena on the performance of riser reactors.

Computer simulation and high level virial theory of Saturn-ring or UFO colloids.

PubMed

Bates, Martin A; Dennison, Matthew; Masters, Andrew

2008-08-21

Monte Carlo simulations are used to map out the complete phase diagram of hard body UFO systems, in which the particles are composed of a concentric sphere and thin disk. The equation of state and phase behavior are determined for a range of relative sizes of the sphere and disk. We show that for relatively large disks, nematic and solid phases are observed in addition to the isotropic fluid. For small disks, two different solid phases exist. For intermediate sizes, only a disordered fluid phase is observed. The positional and orientational structure of the various phases are examined. We also compare the equations of state and the nematic-isotropic coexistence densities with those predicted by an extended Onsager theory using virial coefficients up to B(8).

Computer simulation and high level virial theory of Saturn-ring or UFO colloids

NASA Astrophysics Data System (ADS)

Bates, Martin A.; Dennison, Matthew; Masters, Andrew

2008-08-01

Monte Carlo simulations are used to map out the complete phase diagram of hard body UFO systems, in which the particles are composed of a concentric sphere and thin disk. The equation of state and phase behavior are determined for a range of relative sizes of the sphere and disk. We show that for relatively large disks, nematic and solid phases are observed in addition to the isotropic fluid. For small disks, two different solid phases exist. For intermediate sizes, only a disordered fluid phase is observed. The positional and orientational structure of the various phases are examined. We also compare the equations of state and the nematic-isotropic coexistence densities with those predicted by an extended Onsager theory using virial coefficients up to B8.

Computational replication of the patient-specific stenting procedure for coronary artery bifurcations: From OCT and CT imaging to structural and hemodynamics analyses.

PubMed

Chiastra, Claudio; Wu, Wei; Dickerhoff, Benjamin; Aleiou, Ali; Dubini, Gabriele; Otake, Hiromasa; Migliavacca, Francesco; LaDisa, John F

2016-07-26

The optimal stenting technique for coronary artery bifurcations is still debated. With additional advances computational simulations can soon be used to compare stent designs or strategies based on verified structural and hemodynamics results in order to identify the optimal solution for each individual's anatomy. In this study, patient-specific simulations of stent deployment were performed for 2 cases to replicate the complete procedure conducted by interventional cardiologists. Subsequent computational fluid dynamics (CFD) analyses were conducted to quantify hemodynamic quantities linked to restenosis. Patient-specific pre-operative models of coronary bifurcations were reconstructed from CT angiography and optical coherence tomography (OCT). Plaque location and composition were estimated from OCT and assigned to models, and structural simulations were performed in Abaqus. Artery geometries after virtual stent expansion of Xience Prime or Nobori stents created in SolidWorks were compared to post-operative geometry from OCT and CT before being extracted and used for CFD simulations in SimVascular. Inflow boundary conditions based on body surface area, and downstream vascular resistances and capacitances were applied at branches to mimic physiology. Artery geometries obtained after virtual expansion were in good agreement with those reconstructed from patient images. Quantitative comparison of the distance between reconstructed and post-stent geometries revealed a maximum difference in area of 20.4%. Adverse indices of wall shear stress were more pronounced for thicker Nobori stents in both patients. These findings verify structural analyses of stent expansion, introduce a workflow to combine software packages for solid and fluid mechanics analysis, and underscore important stent design features from prior idealized studies. The proposed approach may ultimately be useful in determining an optimal choice of stent and position for each patient. Copyright © 2015 Elsevier Ltd. All rights reserved.

Formulation and Validation of an Efficient Computational Model for a Dilute, Settling Suspension Undergoing Rotational Mixing

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

Sprague, Michael A.; Stickel, Jonathan J.; Sitaraman, Hariswaran

Designing processing equipment for the mixing of settling suspensions is a challenging problem. Achieving low-cost mixing is especially difficult for the application of slowly reacting suspended solids because the cost of impeller power consumption becomes quite high due to the long reaction times (batch mode) or due to large-volume reactors (continuous mode). Further, the usual scale-up metrics for mixing, e.g., constant tip speed and constant power per volume, do not apply well for mixing of suspensions. As an alternative, computational fluid dynamics (CFD) can be useful for analyzing mixing at multiple scales and determining appropriate mixer designs and operating parameters.more » We developed a mixture model to describe the hydrodynamics of a settling cellulose suspension. The suspension motion is represented as a single velocity field in a computationally efficient Eulerian framework. The solids are represented by a scalar volume-fraction field that undergoes transport due to particle diffusion, settling, fluid advection, and shear stress. A settling model and a viscosity model, both functions of volume fraction, were selected to fit experimental settling and viscosity data, respectively. Simulations were performed with the open-source Nek5000 CFD program, which is based on the high-order spectral-finite-element method. Simulations were performed for the cellulose suspension undergoing mixing in a laboratory-scale vane mixer. The settled-bed heights predicted by the simulations were in semi-quantitative agreement with experimental observations. Further, the simulation results were in quantitative agreement with experimentally obtained torque and mixing-rate data, including a characteristic torque bifurcation. In future work, we plan to couple this CFD model with a reaction-kinetics model for the enzymatic digestion of cellulose, allowing us to predict enzymatic digestion performance for various mixing intensities and novel reactor designs.« less

Compensation of shear waves in photoacoustic tomography with layered acoustic media.

PubMed

Schoonover, Robert W; Anastasio, Mark A

2011-10-01

An image reconstruction formula is presented for photoacoustic computed tomography that accounts for conversion between longitudinal and shear waves in a planar-layered acoustic medium. We assume the optical absorber that produces the photoacoustic wave field is embedded in a single fluid layer and any elastic solid layers present are separated by one or more fluid layers. The measurement aperture is assumed to be planar. Computer simulation studies are conducted to demonstrate and investigate the proposed reconstruction formula.

Materials research for passive solar systems: Solid-state phase-change materials

NASA Astrophysics Data System (ADS)

Benson, D. K.; Webb, J. D.; Burrows, R. W.; McFadden, J. D. O.; Christensen, C.

1985-03-01

A set of solid-state phase-change materials is being evaluated for possible use in passive solar thermal energy storage systems. The most promising materials are organic solid solutions of pentaerythritol (C5H12O4), pentaglycerinve (C5H12O3), and neopentyl glycol (C5H12O2). Solid solution mixtures of these compounds can be tailored so that they exhibit solid-to-solid phase transformations at any desired temperature between 25 C and 188 C, and have latent heats of transformation etween 20 and 70 cal/g. Transformation temperatures, specific heats, and latent heats of transformation have been measured for a number of these materials. Limited cyclic experiments suggest that the solid solutions are stable. These phase-change materials exhibit large amounts of undercooling; however, the addition of certain nucleating agents as particulate dispersions in the solid phase-change material greatly reduces this effect. Computer simulations suggest that the use of an optimized solid-state phase-change material in a Trombe wall could provide better performance than a concrete Trombe wall four times thicker and nine times heavier.

Computational Simulations of the Lateral-Photovoltage-Scanning-Method

NASA Astrophysics Data System (ADS)

Kayser, S.; Lüdge, A.; Böttcher, K.

2018-05-01

The major task for the Lateral-Photovoltage-Scanning-Method is to detect doping striations and the shape of the solid-liquid-interface of an indirect semiconductor crystal. This method is sensitive to the gradient of the charge carrier density. Attempting to simulate the signal generation of the LPS-Method, we are using a three dimensional Finite Volume approach for solving the van Roosbroeck equations with COMSOL Multiphysics in a silicon sample. We show that the simulated LPS-voltage is directly proportional to the gradient of a given doping distribution, which is also the case for the measured LPS-voltage.

Tissue Acoustoelectric Effect Modeling From Solid Mechanics Theory.

PubMed

Song, Xizi; Qin, Yexian; Xu, Yanbin; Ingram, Pier; Witte, Russell S; Dong, Feng

2017-10-01

The acoustoelectric (AE) effect is a basic physical phenomenon, which underlies the changes made in the conductivity of a medium by the application of focused ultrasound. Recently, based on the AE effect, several biomedical imaging techniques have been widely studied, such as ultrasound-modulated electrical impedance tomography and ultrasound current source density imaging. To further investigate the mechanism of the AE effect in tissue and to provide guidance for such techniques, we have modeled the tissue AE effect using the theory of solid mechanics. Both bulk compression and thermal expansion of tissue are considered and discussed. Computation simulation shows that the muscle AE effect result, conductivity change rate, is 3.26×10 -3 with 4.3-MPa peak pressure, satisfying the theoretical value. Bulk compression plays the main role for muscle AE effect, while thermal expansion makes almost no contribution to it. In addition, the AE signals of porcine muscle are measured at different focal positions. With the same magnitude order and the same change trend, the experiment result confirms that the simulation result is effective. Both simulation and experimental results validate that tissue AE effect modeling using solid mechanics theory is feasible, which is of significance for the further development of related biomedical imaging techniques.

A cellular automaton - finite volume method for the simulation of dendritic and eutectic growth in binary alloys using an adaptive mesh refinement

NASA Astrophysics Data System (ADS)

Dobravec, Tadej; Mavrič, Boštjan; Šarler, Božidar

2017-11-01

A two-dimensional model to simulate the dendritic and eutectic growth in binary alloys is developed. A cellular automaton method is adopted to track the movement of the solid-liquid interface. The diffusion equation is solved in the solid and liquid phases by using an explicit finite volume method. The computational domain is divided into square cells that can be hierarchically refined or coarsened using an adaptive mesh based on the quadtree algorithm. Such a mesh refines the regions of the domain near the solid-liquid interface, where the highest concentration gradients are observed. In the regions where the lowest concentration gradients are observed the cells are coarsened. The originality of the work is in the novel, adaptive approach to the efficient and accurate solution of the posed multiscale problem. The model is verified and assessed by comparison with the analytical results of the Lipton-Glicksman-Kurz model for the steady growth of a dendrite tip and the Jackson-Hunt model for regular eutectic growth. Several examples of typical microstructures are simulated and the features of the method as well as further developments are discussed.

Numerical simulation of hot-melt extrusion processes for amorphous solid dispersions using model-based melt viscosity.

PubMed

Bochmann, Esther S; Steffens, Kristina E; Gryczke, Andreas; Wagner, Karl G

2018-03-01

Simulation of HME processes is a valuable tool for increased process understanding and ease of scale-up. However, the experimental determination of all required input parameters is tedious, namely the melt rheology of the amorphous solid dispersion (ASD) in question. Hence, a procedure to simplify the application of hot-melt extrusion (HME) simulation for forming amorphous solid dispersions (ASD) is presented. The commercial 1D simulation software Ludovic ® was used to conduct (i) simulations using a full experimental data set of all input variables including melt rheology and (ii) simulations using model-based melt viscosity data based on the ASDs glass transition and the physical properties of polymeric matrix only. Both types of HME computation were further compared to experimental HME results. Variation in physical properties (e.g. heat capacity, density) and several process characteristics of HME (residence time distribution, energy consumption) among the simulations and experiments were evaluated. The model-based melt viscosity was calculated by using the glass transition temperature (T g ) of the investigated blend and the melt viscosity of the polymeric matrix by means of a T g -viscosity correlation. The results of measured melt viscosity and model-based melt viscosity were similar with only few exceptions, leading to similar HME simulation outcomes. At the end, the experimental effort prior to HME simulation could be minimized and the procedure enables a good starting point for rational development of ASDs by means of HME. As model excipients, Vinylpyrrolidone-vinyl acetate copolymer (COP) in combination with various APIs (carbamazepine, dipyridamole, indomethacin, and ibuprofen) or polyethylene glycol (PEG 1500) as plasticizer were used to form the ASDs. Copyright © 2017 Elsevier B.V. All rights reserved.

Si amorphization by focused ion beam milling: Point defect model with dynamic BCA simulation and experimental validation.

PubMed

Huang, J; Loeffler, M; Muehle, U; Moeller, W; Mulders, J J L; Kwakman, L F Tz; Van Dorp, W F; Zschech, E

2018-01-01

A Ga focused ion beam (FIB) is often used in transmission electron microscopy (TEM) analysis sample preparation. In case of a crystalline Si sample, an amorphous near-surface layer is formed by the FIB process. In order to optimize the FIB recipe by minimizing the amorphization, it is important to predict the amorphous layer thickness from simulation. Molecular Dynamics (MD) simulation has been used to describe the amorphization, however, it is limited by computational power for a realistic FIB process simulation. On the other hand, Binary Collision Approximation (BCA) simulation is able and has been used to simulate ion-solid interaction process at a realistic scale. In this study, a Point Defect Density approach is introduced to a dynamic BCA simulation, considering dynamic ion-solid interactions. We used this method to predict the c-Si amorphization caused by FIB milling on Si. To validate the method, dedicated TEM studies are performed. It shows that the amorphous layer thickness predicted by the numerical simulation is consistent with the experimental data. In summary, the thickness of the near-surface Si amorphization layer caused by FIB milling can be well predicted using the Point Defect Density approach within the dynamic BCA model. Copyright © 2017 Elsevier B.V. All rights reserved.

Mass-conserved volumetric lattice Boltzmann method for complex flows with willfully moving boundaries.

PubMed

Yu, Huidan; Chen, Xi; Wang, Zhiqiang; Deep, Debanjan; Lima, Everton; Zhao, Ye; Teague, Shawn D

2014-06-01

In this paper, we develop a mass-conserved volumetric lattice Boltzmann method (MCVLBM) for numerically solving fluid dynamics with willfully moving arbitrary boundaries. In MCVLBM, fluid particles are uniformly distributed in lattice cells and the lattice Boltzmann equations deal with the time evolution of the particle distribution function. By introducing a volumetric parameter P(x,y,z,t) defined as the occupation of solid volume in the cell, we distinguish three types of lattice cells in the simulation domain: solid cell (pure solid occupation, P=1), fluid cell (pure fluid occupation, P=0), and boundary cell (partial solid and partial fluid, 0

Simulation of turbulent separated flows using a novel, evolution-based, eddy-viscosity formulation

NASA Astrophysics Data System (ADS)

Castellucci, Paul

Currently, there exists a lack of confidence in the computational simulation of turbulent separated flows at large Reynolds numbers. The most accurate methods available are too computationally costly to use in engineering applications. Thus, inexpensive models, developed using the Reynolds-averaged Navier-Stokes (RANS) equations, are often extended beyond their applicability. Although these methods will often reproduce integrated quantities within engineering tolerances, such metrics are often insensitive to details within a separated wake, and therefore, poor indicators of simulation fidelity. Using concepts borrowed from large-eddy simulation (LES), a two-equation RANS model is modified to simulate the turbulent wake behind a circular cylinder. This modification involves the computation of one additional scalar field, adding very little to the overall computational cost. When properly inserted into the baseline RANS model, this modification mimics LES in the separated wake, yet reverts to the unmodified form at the cylinder surface. In this manner, superior predictive capability may be achieved without the additional cost of fine spatial resolution associated with LES near solid boundaries. Simulations using modified and baseline RANS models are benchmarked against both LES and experimental data for a circular cylinder wake at Reynolds number 3900. In addition, the computational tool used in this investigation is subject to verification via the Method of Manufactured Solutions. Post-processing of the resultant flow fields includes both mean value and triple-decomposition analysis. These results reveal substantial improvements using the modified system and appear to drive the baseline wake solution toward that of LES, as intended.

Fast simulation of Proton Induced X-Ray Emission Tomography using CUDA

NASA Astrophysics Data System (ADS)

Beasley, D. G.; Marques, A. C.; Alves, L. C.; da Silva, R. C.

2013-07-01

A new 3D Proton Induced X-Ray Emission Tomography (PIXE-T) and Scanning Transmission Ion Microscopy Tomography (STIM-T) simulation software has been developed in Java and uses NVIDIA™ Common Unified Device Architecture (CUDA) to calculate the X-ray attenuation for large detector areas. A challenge with PIXE-T is to get sufficient counts while retaining a small beam spot size. Therefore a high geometric efficiency is required. However, as the detector solid angle increases the calculations required for accurate reconstruction of the data increase substantially. To overcome this limitation, the CUDA parallel computing platform was used which enables general purpose programming of NVIDIA graphics processing units (GPUs) to perform computations traditionally handled by the central processing unit (CPU). For simulation performance evaluation, the results of a CPU- and a CUDA-based simulation of a phantom are presented. Furthermore, a comparison with the simulation code in the PIXE-Tomography reconstruction software DISRA (A. Sakellariou, D.N. Jamieson, G.J.F. Legge, 2001) is also shown. Compared to a CPU implementation, the CUDA based simulation is approximately 30× faster.

CFD flowfield simulation of Delta Launch Vehicles in a power-on configuration

NASA Technical Reports Server (NTRS)

Pavish, D. L.; Gielda, T. P.; Soni, B. K.; Deese, J. E.; Agarwal, R. K.

1993-01-01

This paper summarizes recent work at McDonnell Douglas Aerospace (MDA) to develop and validate computational fluid dynamic (CFD) simulations of under expanded rocket plume external flowfields for multibody expendable launch vehicles (ELVs). Multi engine reacting gas flowfield predictions of ELV base pressures are needed to define vehicle base drag and base heating rates for sizing external nozzle and base region insulation thicknesses. Previous ELV design programs used expensive multibody power-on wind tunnel tests that employed chamber/nozzle injected high pressure cold or hot-air. Base heating and pressure measurements were belatedly made during the first flights of past ELV's to correct estimates from semi-empirical engineering models or scale model tests. Presently, CFD methods for use in ELV design are being jointly developed at the Space Transportation Division (MDA-STD) and New Aircraft Missiles Division (MDA-NAMD). An explicit three dimensional, zonal, finite-volume, full Navier-Stokes (FNS) solver with finite rate hydrocarbon/air and aluminum combustion kinetics was developed to accurately compute ELV power-on flowfields. Mississippi State University's GENIE++ general purpose interactive grid generation code was chosen to create zonal, finite volume viscous grids. Axisymmetric, time dependent, turbulent CFD simulations of a Delta DSV-2A vehicle with a MB-3 liquid main engine burning RJ-1/LOX were first completed. Hydrocarbon chemical kinetics and a k-epsilon turbulence model were employed and predictions were validated with flight measurements of base pressure and temperature. Zonal internal/external grids were created for a Delta DSV-2C vehicle with a MB-3 and three Castor-1 solid motors burning and a Delta-2 with an RS-27 main engine (LOX/RP-1) and 9 GEM's attached/6 burning. Cold air, time dependent FNS calculations were performed for DSV-2C during 1992. Single phase simulations that employ finite rate hydrocarbon and aluminum (solid fuel) combustion chemistry are currently in progress. Reliable and efficient Eulerian algorithms are needed to model two phase (solid-gas) momentum and energy transfer mechanisms for solid motor fuel combustion products.

CFD flowfield simulation of Delta Launch Vehicles in a power-on configuration

NASA Astrophysics Data System (ADS)

Pavish, D. L.; Gielda, T. P.; Soni, B. K.; Deese, J. E.; Agarwal, R. K.

1993-07-01

This paper summarizes recent work at McDonnell Douglas Aerospace (MDA) to develop and validate computational fluid dynamic (CFD) simulations of under expanded rocket plume external flowfields for multibody expendable launch vehicles (ELVs). Multi engine reacting gas flowfield predictions of ELV base pressures are needed to define vehicle base drag and base heating rates for sizing external nozzle and base region insulation thicknesses. Previous ELV design programs used expensive multibody power-on wind tunnel tests that employed chamber/nozzle injected high pressure cold or hot-air. Base heating and pressure measurements were belatedly made during the first flights of past ELV's to correct estimates from semi-empirical engineering models or scale model tests. Presently, CFD methods for use in ELV design are being jointly developed at the Space Transportation Division (MDA-STD) and New Aircraft Missiles Division (MDA-NAMD). An explicit three dimensional, zonal, finite-volume, full Navier-Stokes (FNS) solver with finite rate hydrocarbon/air and aluminum combustion kinetics was developed to accurately compute ELV power-on flowfields. Mississippi State University's GENIE++ general purpose interactive grid generation code was chosen to create zonal, finite volume viscous grids. Axisymmetric, time dependent, turbulent CFD simulations of a Delta DSV-2A vehicle with a MB-3 liquid main engine burning RJ-1/LOX were first completed. Hydrocarbon chemical kinetics and a k-epsilon turbulence model were employed and predictions were validated with flight measurements of base pressure and temperature. Zonal internal/external grids were created for a Delta DSV-2C vehicle with a MB-3 and three Castor-1 solid motors burning and a Delta-2 with an RS-27 main engine (LOX/RP-1) and 9 GEM's attached/6 burning. Cold air, time dependent FNS calculations were performed for DSV-2C during 1992. Single phase simulations that employ finite rate hydrocarbon and aluminum (solid fuel) combustion chemistry are currently in progress. Reliable and efficient Eulerian algorithms are needed to model two phase (solid-gas) momentum and energy transfer mechanisms for solid motor fuel combustion products.

Computational simulations of the interaction of water waves with pitching flap-type ocean wave energy converters

NASA Astrophysics Data System (ADS)

Pathak, Ashish; Raessi, Mehdi

2016-11-01

Using an in-house computational framework, we have studied the interaction of water waves with pitching flap-type ocean wave energy converters (WECs). The computational framework solves the full 3D Navier-Stokes equations and captures important effects, including the fluid-solid interaction, the nonlinear and viscous effects. The results of the computational tool, is first compared against the experimental data on the response of a flap-type WEC in a wave tank, and excellent agreement is demonstrated. Further simulations at the model and prototype scales are presented to assess the validity of the Froude scaling. The simulations are used to address some important questions, such as the validity range of common WEC modeling approaches that rely heavily on the Froude scaling and the inviscid potential flow theory. Additionally, the simulations examine the role of the Keulegan-Carpenter (KC) number, which is often used as a measure of relative importance of viscous drag on bodies exposed to oscillating flows. The performance of the flap-type WECs is investigated at various KC numbers to establish the relationship between the viscous drag and KC number for such geometry. That is of significant importance because such relationship only exists for simple geometries, e.g., a cylinder. Support from the National Science Foundation is gratefully acknowledged.

SIMPSON: A General Simulation Program for Solid-State NMR Spectroscopy

NASA Astrophysics Data System (ADS)

Bak, Mads; Rasmussen, Jimmy T.; Nielsen, Niels Chr.

2000-12-01

A computer program for fast and accurate numerical simulation of solid-state NMR experiments is described. The program is designed to emulate a NMR spectrometer by letting the user specify high-level NMR concepts such as spin systems, nuclear spin interactions, RF irradiation, free precession, phase cycling, coherence-order filtering, and implicit/explicit acquisition. These elements are implemented using the Tcl scripting language to ensure a minimum of programming overhead and direct interpretation without the need for compilation, while maintaining the flexibility of a full-featured programming language. Basicly, there are no intrinsic limitations to the number of spins, types of interactions, sample conditions (static or spinning, powders, uniaxially oriented molecules, single crystals, or solutions), and the complexity or number of spectral dimensions for the pulse sequence. The applicability ranges from simple 1D experiments to advanced multiple-pulse and multiple-dimensional experiments, series of simulations, parameter scans, complex data manipulation/visualization, and iterative fitting of simulated to experimental spectra. A major effort has been devoted to optimizing the computation speed using state-of-the-art algorithms for the time-consuming parts of the calculations implemented in the core of the program using the C programming language. Modification and maintenance of the program are facilitated by releasing the program as open source software (General Public License) currently at http://nmr.imsb.au.dk. The general features of the program are demonstrated by numerical simulations of various aspects for REDOR, rotational resonance, DRAMA, DRAWS, HORROR, C7, TEDOR, POST-C7, CW decoupling, TPPM, F-SLG, SLF, SEMA-CP, PISEMA, RFDR, QCPMG-MAS, and MQ-MAS experiments.

SIMPSON: A general simulation program for solid-state NMR spectroscopy

NASA Astrophysics Data System (ADS)

Bak, Mads; Rasmussen, Jimmy T.; Nielsen, Niels Chr.

2011-12-01

A computer program for fast and accurate numerical simulation of solid-state NMR experiments is described. The program is designed to emulate a NMR spectrometer by letting the user specify high-level NMR concepts such as spin systems, nuclear spin interactions, RF irradiation, free precession, phase cycling, coherence-order filtering, and implicit/explicit acquisition. These elements are implemented using the Tel scripting language to ensure a minimum of programming overhead and direct interpretation without the need for compilation, while maintaining the flexibility of a full-featured programming language. Basicly, there are no intrinsic limitations to the number of spins, types of interactions, sample conditions (static or spinning, powders, uniaxially oriented molecules, single crystals, or solutions), and the complexity or number of spectral dimensions for the pulse sequence. The applicability ranges from simple ID experiments to advanced multiple-pulse and multiple-dimensional experiments, series of simulations, parameter scans, complex data manipulation/visualization, and iterative fitting of simulated to experimental spectra. A major effort has been devoted to optimizing the computation speed using state-of-the-art algorithms for the time-consuming parts of the calculations implemented in the core of the program using the C programming language. Modification and maintenance of the program are facilitated by releasing the program as open source software (General Public License) currently at http://nmr.imsb.au.dk. The general features of the program are demonstrated by numerical simulations of various aspects for REDOR, rotational resonance, DRAMA, DRAWS, HORROR, C7, TEDOR, POST-C7, CW decoupling, TPPM, F-SLG, SLF, SEMA-CP, PISEMA, RFDR, QCPMG-MAS, and MQ-MAS experiments.

Reconstruction of electrocardiogram using ionic current models for heart muscles.

PubMed

Yamanaka, A; Okazaki, K; Urushibara, S; Kawato, M; Suzuki, R

1986-11-01

A digital computer model is presented for the simulation of the electrocardiogram during ventricular activation and repolarization (QRS-T waves). The part of the ventricular septum and the left ventricular free wall of the heart are represented by a two dimensional array of 730 homogeneous functional units. Ionic currents models are used to determine the spatial distribution of the electrical activities of these units at each instant of time during simulated cardiac cycle. In order to reconstruct the electrocardiogram, the model is expanded three-dimensionally with equipotential assumption along the third axis and then the surface potentials are calculated using solid angle method. Our digital computer model can be used to improve the understanding of the relationship between body surface potentials and intracellular electrical events.

A Non-Cut Cell Immersed Boundary Method for Use in Icing Simulations

NASA Technical Reports Server (NTRS)

Sarofeen, Christian M.; Noack, Ralph W.; Kreeger, Richard E.

2013-01-01

This paper describes a computational fluid dynamic method used for modelling changes in aircraft geometry due to icing. While an aircraft undergoes icing, the accumulated ice results in a geometric alteration of the aerodynamic surfaces. In computational simulations for icing, it is necessary that the corresponding geometric change is taken into consideration. The method used, herein, for the representation of the geometric change due to icing is a non-cut cell Immersed Boundary Method (IBM). Computational cells that are in a body fitted grid of a clean aerodynamic geometry that are inside a predicted ice formation are identified. An IBM is then used to change these cells from being active computational cells to having properties of viscous solid bodies. This method has been implemented in the NASA developed node centered, finite volume computational fluid dynamics code, FUN3D. The presented capability is tested for two-dimensional airfoils including a clean airfoil, an iced airfoil, and an airfoil in harmonic pitching motion about its quarter chord. For these simulations velocity contours, pressure distributions, coefficients of lift, coefficients of drag, and coefficients of pitching moment about the airfoil's quarter chord are computed and used for comparison against experimental results, a higher order panel method code with viscous effects, XFOIL, and the results from FUN3D's original solution process. The results of the IBM simulations show that the accuracy of the IBM compares satisfactorily with the experimental results, XFOIL results, and the results from FUN3D's original solution process.

A multi-scale Lattice Boltzmann model for simulating solute transport in 3D X-ray micro-tomography images of aggregated porous materials

NASA Astrophysics Data System (ADS)

Zhang, Xiaoxian; Crawford, John W.; Flavel, Richard J.; Young, Iain M.

2016-10-01

The Lattice Boltzmann (LB) model and X-ray computed tomography (CT) have been increasingly used in combination over the past decade to simulate water flow and chemical transport at pore scale in porous materials. Because of its limitation in resolution and the hierarchical structure of most natural soils, the X-ray CT tomography can only identify pores that are greater than its resolution and treats other pores as solid. As a result, the so-called solid phase in X-ray images may in reality be a grey phase, containing substantial connected pores capable of conducing fluids and solute. Although modified LB models have been developed to simulate fluid flow in such media, models for solute transport are relatively limited. In this paper, we propose a LB model for simulating solute transport in binary soil images containing permeable solid phase. The model is based on the single-relaxation time approach and uses a modified partial bounce-back method to describe the resistance caused by the permeable solid phase to chemical transport. We derive the relationship between the diffusion coefficient and the parameter introduced in the partial bounce-back method, and test the model against analytical solution for movement of a pulse of tracer. We also validate it against classical finite volume method for solute diffusion in a simple 2D image, and then apply the model to a soil image acquired using X-ray tomography at resolution of 30 μm in attempts to analyse how the ability of the solid phase to diffuse solute at micron-scale affects the behaviour of the solute at macro-scale after a volumetric average. Based on the simulated results, we discuss briefly the danger in interpreting experimental results using the continuum model without fully understanding the pore-scale processes, as well as the potential of using pore-scale modelling and tomography to help improve the continuum models.

Effect of Superficial Gas Velocity on the Solid Temperature Distribution in Gas Fluidized Beds with Heat Production

PubMed Central

2017-01-01

The hydrodynamics and heat transfer of cylindrical gas–solid fluidized beds for polyolefin production was investigated with the two-fluid model (TFM) based on the kinetic theory of granular flow (KTGF). It was found that the fluidized bed becomes more isothermal with increasing superficial gas velocity. This is mainly due to the increase of solids circulation and improvement in gas solid contact. It was also found that the average Nusselt number weakly depends on the gas velocity. The TFM results were qualitatively compared with simulation results of computational fluid dynamics combined with the discrete element model (CFD-DEM). The TFM results were in very good agreement with the CFD-DEM outcomes, so the TFM can be a reliable source for further investigations of fluidized beds especially large lab-scale reactors PMID:29187774

Calibration and use of an interactive-accounting model to simulate dissolved solids, streamflow, and water-supply operations in the Arkansas River basin, Colorado

USGS Publications Warehouse

Burns, A.W.

1989-01-01

An interactive-accounting model was used to simulate dissolved solids, streamflow, and water supply operations in the Arkansas River basin, Colorado. Model calibration of specific conductance to streamflow relations at three sites enabled computation of dissolved-solids loads throughout the basin. To simulate streamflow only, all water supply operations were incorporated in the regression relations for streamflow. Calibration for 1940-85 resulted in coefficients of determination that ranged from 0.89 to 0.58, and values in excess of 0.80 were determined for 16 of 20 nodes. The model then incorporated 74 water users and 11 reservoirs to simulate the water supply operations for two periods, 1943-74 and 1975-85. For the 1943-74 calibration, coefficients of determination for streamflow ranged from 0.87 to 0.02. Calibration of the water supply operations resulted in coefficients of determination that ranged from 0.87 to negative for simulated irrigation diversions of 37 selected water users. Calibration for 1975-85 was not evaluated statistically, but average values and plots of reservoir contents indicated reasonableness of the simulation. To demonstrate the utility of the model, six specific alternatives were simulated to consider effects of potential enlargement of Pueblo Reservoir. Three general major alternatives were simulated: the 1975-85 calibrated model data, the calibrated model data with an addition of 30 cu ft/sec in Fountain Creek flows, and the calibrated model data plus additional municipal water in storage. These three major alternatives considered the options of reservoir enlargement or no enlargement. A 40,000-acre-foot reservoir enlargement resulted in average increases of 2,500 acre-ft in transmountain diversions, of 800 acre-ft in storage diversions, and of 100 acre-ft in winter-water storage. (USGS)

Model input and output files for the simulation of time of arrival of landfill leachate at the water table, Municipal Solid Waste Landfill Facility, U.S. Army Air Defense Artillery Center and Fort Bliss, El Paso County, Texas

USGS Publications Warehouse

Abeyta, Cynthia G.; Frenzel, Peter F.

1999-01-01

This report contains listings of model input and output files for the simulation of the time of arrival of landfill leachate at the water table from the Municipal Solid Waste Landfill Facility (MSWLF), about 10 miles northeast of downtown El Paso, Texas. This simulation was done by the U.S. Geological Survey in cooperation with the U.S. Department of the Army, U.S. Army Air Defense Artillery Center and Fort Bliss, El Paso, Texas. The U.S. Environmental Protection Agency-developed Hydrologic Evaluation of Landfill Performance (HELP) and Multimedia Exposure Assessment (MULTIMED) computer models were used to simulate the production of leachate by a landfill and transport of landfill leachate to the water table. Model input data files used with and output files generated by the HELP and MULTIMED models are provided in ASCII format on a 3.5-inch 1.44-megabyte IBM-PC compatible floppy disk.

Simulation-Guided 3D Nanomanufacturing via Focused Electron Beam Induced Deposition

DOE PAGES

Fowlkes, Jason D.; Winkler, Robert; Lewis, Brett B.; ...

2016-06-10

Focused electron beam induced deposition (FEBID) is one of the few techniques that enables direct-write synthesis of free-standing 3D nanostructures. While the fabrication of simple architectures such as vertical or curving nanowires has been achieved by simple trial and error, processing complex 3D structures is not tractable with this approach. This is due, inpart, to the dynamic interplay between electron–solid interactions and the transient spatial distribution of absorbed precursor molecules on the solid surface. Here, we demonstrate the ability to controllably deposit 3D lattice structures at the micro/nanoscale, which have received recent interest owing to superior mechanical and optical properties.more » Moreover, a hybrid Monte Carlo–continuum simulation is briefly overviewed, and subsequently FEBID experiments and simulations are directly compared. Finally, a 3D computer-aided design (CAD) program is introduced, which generates the beam parameters necessary for FEBID by both simulation and experiment. In using this approach, we demonstrate the fabrication of various 3D lattice structures using Pt-, Au-, and W-based precursors.« less

Analysis and Modeling of Structure Formation in Granular and Fluid-Solid Flows

NASA Astrophysics Data System (ADS)

Murphy, Eric

Granular and multiphase flows are encountered in a number of industrial processes with particular emphasis in this manuscript given to the particular applications in cement pumping, pneumatic conveying, fluid catalytic cracking, CO2 capture, and fast pyrolysis of bio-materials. These processes are often modeled using averaged equations that may be simulated using computational fluid dynamics. Closure models are then required that describe the average forces that arise from both interparticle interactions, e.g. shear stress, and interphase interactions, such as mean drag. One of the biggest hurdles to this approach is the emergence of non-trivial spatio-temporal structures in the particulate phase, which can significantly modify the qualitative behavior of these forces and the resultant flow phenomenology. For example, the formation of large clusters in cohesive granular flows is responsible for a transition from solid-like to fluid-like rheology. Another example is found in gas-solid systems, where clustering at small scales is observed to significantly lower in the observed drag. Moreover, there remains the possibility that structure formation may occur at all scales, leading to a lack of scale separation required for traditional averaging approaches. In this context, several modeling problems are treated 1) first-principles based modeling of the rheology of cement slurries, 2) modeling the mean solid-solid drag experienced by polydisperse particles undergoing segregation, and 3) modeling clustering in homogeneous gas-solid flows. The first and third components are described in greater detail. In the study on the rheology of cements, several sub-problems are introduced, which systematically increase in the number and complexity of interparticle interactions. These interparticle interactions include inelasticity, friction, cohesion, and fluid interactions. In the first study, the interactions between cohesive inelastic particles was fully characterized for the first time. Next, kinetic theory was used to predict the cooling of a gas of such particles. DEM was then used to validate this approach. A study on the rheology of dry cohesive granules with and without friction was then carried out, where the physics of different flow phenomenology was exhaustively explored. Lastly, homogeneous cement slurry simulations were carried out, and compared with vane-rheometer experiments. Qualitative agreement between simulation and experiment were observed. Lastly, the physics of clustering in homogeneous gas-solid flows is explored in the hopes of gaining a mechanistic explanation of how particle-fluid interactions lead to clustering. Exact equations are derived, detailing the evolution of the two particle density, which may be closed using high-fidelity particle-resolved direct numerical simulation. Two canonical gas-solid flows are then addressed, the homogeneously cooling gas-solid flow (HCGSF) and sedimenting gas-solid flow (SGSF). A mechanism responsible for clustering in the HCGSF is identified. Clustering of plane-wave like structures is observed in the SGSF, and the exact terms are quantified. A method for modeling the dynamics of clustering in these systems is proposed, which may aid in the prediction of clustering and other correlation length-scales useful for less expensive computations.

Use of Monte Carlo simulation for the interpretation and analysis of diffuse scattering

NASA Astrophysics Data System (ADS)

Welberry, T. R.; Chan, E. J.; Goossens, D. J.; Heerdegen, A. P.

2010-02-01

With the development of computer simulation methods there is, for the first time, the possibility of having a single general method that can be used for any diffuse scattering problem in any type of system. As computers get ever faster it is expected that current methods will become increasingly powerful and applicable to a wider and wider range of problems and materials and provide results in increasingly fine detail. In this article we discuss two contrasting recent examples. The first is concerned with the two polymorphic forms of the pharmaceutical compound benzocaine. The strong and highly structured diffuse scattering in these is shown to be symptomatic of the presence of highly correlated molecular motions. The second concerns Ag+ fast ion conduction in the pearceite/polybasite family of mineral solid electrolytes. Here Monte-Carlo simulation is used to model the diffuse scattering and gain insight into how the ionic conduction arises.

The Role of Multiphysics Simulation in Multidisciplinary Analysis

NASA Technical Reports Server (NTRS)

Rifai, Steven M.; Ferencz, Robert M.; Wang, Wen-Ping; Spyropoulos, Evangelos T.; Lawrence, Charles; Melis, Matthew E.

1998-01-01

This article describes the applications of the Spectrum(Tm) Solver in Multidisciplinary Analysis (MDA). Spectrum, a multiphysics simulation software based on the finite element method, addresses compressible and incompressible fluid flow, structural, and thermal modeling as well as the interaction between these disciplines. Multiphysics simulation is based on a single computational framework for the modeling of multiple interacting physical phenomena. Interaction constraints are enforced in a fully-coupled manner using the augmented-Lagrangian method. Within the multiphysics framework, the finite element treatment of fluids is based on Galerkin-Least-Squares (GLS) method with discontinuity capturing operators. The arbitrary-Lagrangian-Eulerian method is utilized to account for deformable fluid domains. The finite element treatment of solids and structures is based on the Hu-Washizu variational principle. The multiphysics architecture lends itself naturally to high-performance parallel computing. Aeroelastic, propulsion, thermal management and manufacturing applications are presented.

Dislocation dynamics in non-convex domains using finite elements with embedded discontinuities

NASA Astrophysics Data System (ADS)

Romero, Ignacio; Segurado, Javier; LLorca, Javier

2008-04-01

The standard strategy developed by Van der Giessen and Needleman (1995 Modelling Simul. Mater. Sci. Eng. 3 689) to simulate dislocation dynamics in two-dimensional finite domains was modified to account for the effect of dislocations leaving the crystal through a free surface in the case of arbitrary non-convex domains. The new approach incorporates the displacement jumps across the slip segments of the dislocations that have exited the crystal within the finite element analysis carried out to compute the image stresses on the dislocations due to the finite boundaries. This is done in a simple computationally efficient way by embedding the discontinuities in the finite element solution, a strategy often used in the numerical simulation of crack propagation in solids. Two academic examples are presented to validate and demonstrate the extended model and its implementation within a finite element program is detailed in the appendix.

Modeling and Simulation of A Microchannel Cooling System for Vitrification of Cells and Tissues.

PubMed

Wang, Y; Zhou, X M; Jiang, C J; Yu, Y T

The microchannel heat exchange system has several advantages and can be used to enhance heat transfer for vitrification. To evaluate the microchannel cooling method and to analyze the effects of key parameters such as channel structure, flow rate and sample size. A computational flow dynamics model is applied to study the two-phase flow in microchannels and its related heat transfer process. The fluid-solid coupling problem is solved with a whole field solution method (i.e., flow profile in channels and temperature distribution in the system being simulated simultaneously). Simulation indicates that a cooling rate >10 4 C/min is easily achievable using the microchannel method with the high flow rate for a board range of sample sizes. Channel size and material used have significant impact on cooling performance. Computational flow dynamics is useful for optimizing the design and operation of the microchannel system.

Material point method modeling in oil and gas reservoirs

DOEpatents

Vanderheyden, William Brian; Zhang, Duan

2016-06-28

A computer system and method of simulating the behavior of an oil and gas reservoir including changes in the margins of frangible solids. A system of equations including state equations such as momentum, and conservation laws such as mass conservation and volume fraction continuity, are defined and discretized for at least two phases in a modeled volume, one of which corresponds to frangible material. A material point model technique for numerically solving the system of discretized equations, to derive fluid flow at each of a plurality of mesh nodes in the modeled volume, and the velocity of at each of a plurality of particles representing the frangible material in the modeled volume. A time-splitting technique improves the computational efficiency of the simulation while maintaining accuracy on the deformation scale. The method can be applied to derive accurate upscaled model equations for larger volume scale simulations.

Simulation of Combustion Systems with Realistic g-jitter

NASA Technical Reports Server (NTRS)

Mell, William E.; McGrattan, Kevin B.; Baum, Howard R.

2003-01-01

In this project a transient, fully three-dimensional computer simulation code was developed to simulate the effects of realistic g-jitter on a number of combustion systems. The simulation code is capable of simulating flame spread on a solid and nonpremixed or premixed gaseous combustion in nonturbulent flow with simple combustion models. Simple combustion models were used to preserve computational efficiency since this is meant to be an engineering code. Also, the use of sophisticated turbulence models was not pursued (a simple Smagorinsky type model can be implemented if deemed appropriate) because if flow velocities are large enough for turbulence to develop in a reduced gravity combustion scenario it is unlikely that g-jitter disturbances (in NASA's reduced gravity facilities) will play an important role in the flame dynamics. Acceleration disturbances of realistic orientation, magnitude, and time dependence can be easily included in the simulation. The simulation algorithm was based on techniques used in an existing large eddy simulation code which has successfully simulated fire dynamics in complex domains. A series of simulations with measured and predicted acceleration disturbances on the International Space Station (ISS) are presented. The results of this series of simulations suggested a passive isolation system and appropriate scheduling of crew activity would provide a sufficiently "quiet" acceleration environment for spherical diffusion flames.

Robot graphic simulation testbed

NASA Technical Reports Server (NTRS)

Cook, George E.; Sztipanovits, Janos; Biegl, Csaba; Karsai, Gabor; Springfield, James F.

1991-01-01

The objective of this research was twofold. First, the basic capabilities of ROBOSIM (graphical simulation system) were improved and extended by taking advantage of advanced graphic workstation technology and artificial intelligence programming techniques. Second, the scope of the graphic simulation testbed was extended to include general problems of Space Station automation. Hardware support for 3-D graphics and high processing performance make high resolution solid modeling, collision detection, and simulation of structural dynamics computationally feasible. The Space Station is a complex system with many interacting subsystems. Design and testing of automation concepts demand modeling of the affected processes, their interactions, and that of the proposed control systems. The automation testbed was designed to facilitate studies in Space Station automation concepts.

Thermokinetic Simulation of Precipitation in NiTi Shape Memory Alloys

NASA Astrophysics Data System (ADS)

Cirstea, C. D.; Karadeniz-Povoden, E.; Kozeschnik, E.; Lungu, M.; Lang, P.; Balagurov, A.; Cirstea, V.

2017-06-01

Considering classical nucleation theory and evolution equations for the growth and composition change of precipitates, we simulate the evolution of the precipitates structure in the classical stages of nucleation, growth and coarsening using the solid-state transformation Matcalc software. The formation of Ni3Ti, Ni4Ti3 or Ni3Ti2 precipitate is the key to hardening phenomenon of the alloys, which depends on the nickel solubility in the bulk alloys. The microstructural evolution of metastable Ni4Ti3 and Ni3Ti2 precipitates in Ni-rich TiNi alloys is simulated by computational thermokinetics, based on thermodynamic and diffusion databases. The simulated precipitate phase fractions are compared with experimental data.

Charging Characteristics of an Insulating Hollow Cylinder in Vacuum

NASA Astrophysics Data System (ADS)

Yamamoto, Osamu; Hayashi, Hirotaka; Wadahama, Toshihiko; Takeda, Daisuke; Hamada, Shoji; Ohsawa, Yasuharu

This paper deals with charging characteristics of the inner surface of an insulating hollow cylinder in vacuum. We conducted measurements of electric field strength near the triple points on cathode by using an electrostatic probe. Also we conducted a computer simulation of charging based on the Secondary Electron Emission Avalanche (SEEA) mechanism. These results are compared with those obtained previously for solid cylinders. As a result, we have clarified that hollow cylinders acquire surface charge which is larger than that of solid cylinders. We have also found that charge controlling effect by roughening the inner surface, which have been proved effective to depress charging on the surface of solid cylinders in our previous studies, is limited for hollow cylinders.

Choice of no-slip curved boundary condition for lattice Boltzmann simulations of high-Reynolds-number flows.

PubMed

Sanjeevi, Sathish K P; Zarghami, Ahad; Padding, Johan T

2018-04-01

Various curved no-slip boundary conditions available in literature improve the accuracy of lattice Boltzmann simulations compared to the traditional staircase approximation of curved geometries. Usually, the required unknown distribution functions emerging from the solid nodes are computed based on the known distribution functions using interpolation or extrapolation schemes. On using such curved boundary schemes, there will be mass loss or gain at each time step during the simulations, especially apparent at high Reynolds numbers, which is called mass leakage. Such an issue becomes severe in periodic flows, where the mass leakage accumulation would affect the computed flow fields over time. In this paper, we examine mass leakage of the most well-known curved boundary treatments for high-Reynolds-number flows. Apart from the existing schemes, we also test different forced mass conservation schemes and a constant density scheme. The capability of each scheme is investigated and, finally, recommendations for choosing a proper boundary condition scheme are given for stable and accurate simulations.

Influence of grid resolution, parcel size and drag models on bubbling fluidized bed simulation

DOE PAGES

Lu, Liqiang; Konan, Arthur; Benyahia, Sofiane

2017-06-02

Here in this paper, a bubbling fluidized bed is simulated with different numerical parameters, such as grid resolution and parcel size. We examined also the effect of using two homogeneous drag correlations and a heterogeneous drag based on the energy minimization method. A fast and reliable bubble detection algorithm was developed based on the connected component labeling. The radial and axial solids volume fraction profiles are compared with experiment data and previous simulation results. These results show a significant influence of drag models on bubble size and voidage distributions and a much less dependence on numerical parameters. With a heterogeneousmore » drag model that accounts for sub-scale structures, the void fraction in the bubbling fluidized bed can be well captured with coarse grid and large computation parcels. Refining the CFD grid and reducing the parcel size can improve the simulation results but with a large increase in computation cost.« less

Choice of no-slip curved boundary condition for lattice Boltzmann simulations of high-Reynolds-number flows

NASA Astrophysics Data System (ADS)

Sanjeevi, Sathish K. P.; Zarghami, Ahad; Padding, Johan T.

2018-04-01

Various curved no-slip boundary conditions available in literature improve the accuracy of lattice Boltzmann simulations compared to the traditional staircase approximation of curved geometries. Usually, the required unknown distribution functions emerging from the solid nodes are computed based on the known distribution functions using interpolation or extrapolation schemes. On using such curved boundary schemes, there will be mass loss or gain at each time step during the simulations, especially apparent at high Reynolds numbers, which is called mass leakage. Such an issue becomes severe in periodic flows, where the mass leakage accumulation would affect the computed flow fields over time. In this paper, we examine mass leakage of the most well-known curved boundary treatments for high-Reynolds-number flows. Apart from the existing schemes, we also test different forced mass conservation schemes and a constant density scheme. The capability of each scheme is investigated and, finally, recommendations for choosing a proper boundary condition scheme are given for stable and accurate simulations.

FAST SIMULATION OF SOLID TUMORS THERMAL ABLATION TREATMENTS WITH A 3D REACTION DIFFUSION MODEL *

PubMed Central

BERTACCINI, DANIELE; CALVETTI, DANIELA

2007-01-01

An efficient computational method for near real-time simulation of thermal ablation of tumors via radio frequencies is proposed. Model simulations of the temperature field in a 3D portion of tissue containing the tumoral mass for different patterns of source heating can be used to design the ablation procedure. The availability of a very efficient computational scheme makes it possible update the predicted outcome of the procedure in real time. In the algorithms proposed here a discretization in space of the governing equations is followed by an adaptive time integration based on implicit multistep formulas. A modification of the ode15s MATLAB function which uses Krylov space iterative methods for the solution of for the linear systems arising at each integration step makes it possible to perform the simulations on standard desktop for much finer grids than using the built-in ode15s. The proposed algorithm can be applied to a wide class of nonlinear parabolic differential equations. PMID:17173888

Parallel discrete-event simulation schemes with heterogeneous processing elements.

PubMed

Kim, Yup; Kwon, Ikhyun; Chae, Huiseung; Yook, Soon-Hyung

2014-07-01

To understand the effects of nonidentical processing elements (PEs) on parallel discrete-event simulation (PDES) schemes, two stochastic growth models, the restricted solid-on-solid (RSOS) model and the Family model, are investigated by simulations. The RSOS model is the model for the PDES scheme governed by the Kardar-Parisi-Zhang equation (KPZ scheme). The Family model is the model for the scheme governed by the Edwards-Wilkinson equation (EW scheme). Two kinds of distributions for nonidentical PEs are considered. In the first kind computing capacities of PEs are not much different, whereas in the second kind the capacities are extremely widespread. The KPZ scheme on the complex networks shows the synchronizability and scalability regardless of the kinds of PEs. The EW scheme never shows the synchronizability for the random configuration of PEs of the first kind. However, by regularizing the arrangement of PEs of the first kind, the EW scheme is made to show the synchronizability. In contrast, EW scheme never shows the synchronizability for any configuration of PEs of the second kind.

Fuzzy Logic Based Controller for a Grid-Connected Solid Oxide Fuel Cell Power Plant.

PubMed

Chatterjee, Kalyan; Shankar, Ravi; Kumar, Amit

2014-10-01

This paper describes a mathematical model of a solid oxide fuel cell (SOFC) power plant integrated in a multimachine power system. The utilization factor of a fuel stack maintains steady state by tuning the fuel valve in the fuel processor at a rate proportional to a current drawn from the fuel stack. A suitable fuzzy logic control is used for the overall system, its objective being controlling the current drawn by the power conditioning unit and meet a desirable output power demand. The proposed control scheme is verified through computer simulations.

Small-scale collisions with big-scale effects: Direct numerical simulations of crystal interactions in dense suspensions and ramifications for magmatic differentiation

NASA Astrophysics Data System (ADS)

Sethian, J.; Suckale, J.; Yu, J.; Elkins-Tanton, L. T.

2011-12-01

Numerous problems in the Earth sciences involve the dynamic interaction between solid bodies and viscous flow. The goal of this contribution is to develop and validate a computational methodology for modeling complex solid-fluid interactions with minimal simplifying assumptions. The approach we develop is general enough to be applicable in a wide range of geophysical systems ranging from crystal-bearing lava flows to sediment-rich rivers and aerosol transport. Our algorithm relies on a two-step projection scheme: In the first step, we solve the multiple-phase Navier-Stokes or Stokes equation, respectively, in both domains. In the second step, we project the velocity field in the solid domain onto a rigid-body motion by enforcing that the deformation tensor in the respective domain is zero. An important component of the numerical scheme is the accurate treatment of collisions between an arbitrary number of suspended solid bodies based on the impact Stokes number and the elasticity parameters of the solid phase. We perform several benchmark computations to validate our computations including wake formation behind fixed and mobile cylinders and cuboids, the settling speed of particles, and laboratory experiments of collision modes. Finally, we apply our method to investigate the competing effect of entrainment and fractionation in crystalline suspensions - an important question in the context of magma differentiation processes in magma chambers and magma oceans. We find that the properties and volume fraction of the crystalline phase play an important role for evaluating differentiation efficiency.

Molecular dynamics computer simulation of permeation in solids

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

Pohl, P.I.; Heffelfinger, G.S.; Fisler, D.K.

1997-12-31

In this work the authors simulate permeation of gases and cations in solid models using molecular mechanics and a dual control volume grand canonical molecular dynamics technique. The molecular sieving nature of microporous zeolites are discussed and compared with that for amorphous silica made by sol-gel methods. One mesoporous and one microporous membrane model are tested with Lennard-Jones gases corresponding to He, H{sub 2}, Ar and CH{sub 4}. The mesoporous membrane model clearly follows a Knudsen diffusion mechanism, while the microporous model having a hard-sphere cutoff pore diameter of {approximately}3.4 {angstrom} demonstrates molecular sieving of the methane ({sigma} = 3.8more » {angstrom}) but anomalous behavior for Ar ({sigma} = 3.4 {angstrom}). Preliminary results of Ca{sup +} diffusion in calcite and He/H{sub 2} diffusion in polyisobutylene are also presented.« less

Use of an Accurate DNS Particulate Flow Method to Supply and Validate Boundary Conditions for the MFIX Code

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

Zhi-Gang Feng

2012-05-31

The simulation of particulate flows for industrial applications often requires the use of two-fluid models, where the solid particles are considered as a separate continuous phase. One of the underlining uncertainties in the use of the two-fluid models in multiphase computations comes from the boundary condition of the solid phase. Typically, the gas or liquid fluid boundary condition at a solid wall is the so called no-slip condition, which has been widely accepted to be valid for single-phase fluid dynamics provided that the Knudsen number is low. However, the boundary condition for the solid phase is not well understood. Themore » no-slip condition at a solid boundary is not a valid assumption for the solid phase. Instead, several researchers advocate a slip condition as a more appropriate boundary condition. However, the question on the selection of an exact slip length or a slip velocity coefficient is still unanswered. Experimental or numerical simulation data are needed in order to determinate the slip boundary condition that is applicable to a two-fluid model. The goal of this project is to improve the performance and accuracy of the boundary conditions used in two-fluid models such as the MFIX code, which is frequently used in multiphase flow simulations. The specific objectives of the project are to use first principles embedded in a validated Direct Numerical Simulation particulate flow numerical program, which uses the Immersed Boundary method (DNS-IB) and the Direct Forcing scheme in order to establish, modify and validate needed energy and momentum boundary conditions for the MFIX code. To achieve these objectives, we have developed a highly efficient DNS code and conducted numerical simulations to investigate the particle-wall and particle-particle interactions in particulate flows. Most of our research findings have been reported in major conferences and archived journals, which are listed in Section 7 of this report. In this report, we will present a brief description of these results.« less

Communication: A method to compute the transport coefficient of pure fluids diffusing through planar interfaces from equilibrium molecular dynamics simulations.

PubMed

Vermorel, Romain; Oulebsir, Fouad; Galliero, Guillaume

2017-09-14

The computation of diffusion coefficients in molecular systems ranks among the most useful applications of equilibrium molecular dynamics simulations. However, when dealing with the problem of fluid diffusion through vanishingly thin interfaces, classical techniques are not applicable. This is because the volume of space in which molecules diffuse is ill-defined. In such conditions, non-equilibrium techniques allow for the computation of transport coefficients per unit interface width, but their weak point lies in their inability to isolate the contribution of the different physical mechanisms prone to impact the flux of permeating molecules. In this work, we propose a simple and accurate method to compute the diffusional transport coefficient of a pure fluid through a planar interface from equilibrium molecular dynamics simulations, in the form of a diffusion coefficient per unit interface width. In order to demonstrate its validity and accuracy, we apply our method to the case study of a dilute gas diffusing through a smoothly repulsive single-layer porous solid. We believe this complementary technique can benefit to the interpretation of the results obtained on single-layer membranes by means of complex non-equilibrium methods.

Adaptive multi-time-domain subcycling for crystal plasticity FE modeling of discrete twin evolution

NASA Astrophysics Data System (ADS)

Ghosh, Somnath; Cheng, Jiahao

2018-02-01

Crystal plasticity finite element (CPFE) models that accounts for discrete micro-twin nucleation-propagation have been recently developed for studying complex deformation behavior of hexagonal close-packed (HCP) materials (Cheng and Ghosh in Int J Plast 67:148-170, 2015, J Mech Phys Solids 99:512-538, 2016). A major difficulty with conducting high fidelity, image-based CPFE simulations of polycrystalline microstructures with explicit twin formation is the prohibitively high demands on computing time. High strain localization within fast propagating twin bands requires very fine simulation time steps and leads to enormous computational cost. To mitigate this shortcoming and improve the simulation efficiency, this paper proposes a multi-time-domain subcycling algorithm. It is based on adaptive partitioning of the evolving computational domain into twinned and untwinned domains. Based on the local deformation-rate, the algorithm accelerates simulations by adopting different time steps for each sub-domain. The sub-domains are coupled back after coarse time increments using a predictor-corrector algorithm at the interface. The subcycling-augmented CPFEM is validated with a comprehensive set of numerical tests. Significant speed-up is observed with this novel algorithm without any loss of accuracy that is advantageous for predicting twinning in polycrystalline microstructures.

Multinuclear NMR of CaSiO(3) glass: simulation from first-principles.

PubMed

Pedone, Alfonso; Charpentier, Thibault; Menziani, Maria Cristina

2010-06-21

An integrated computational method which couples classical molecular dynamics simulations with density functional theory calculations is used to simulate the solid-state NMR spectra of amorphous CaSiO(3). Two CaSiO(3) glass models are obtained by shell-model molecular dynamics simulations, successively relaxed at the GGA-PBE level of theory. The calculation of the NMR parameters (chemical shielding and quadrupolar parameters), which are then used to simulate solid-state 1D and 2D-NMR spectra of silicon-29, oxygen-17 and calcium-43, is achieved by the gauge including projector augmented-wave (GIPAW) and the projector augmented-wave (PAW) methods. It is shown that the limitations due to the finite size of the MD models can be overcome using a Kernel Estimation Density (KDE) approach to simulate the spectra since it better accounts for the disorder effects on the NMR parameter distribution. KDE allows reconstructing a smoothed NMR parameter distribution from the MD/GIPAW data. Simulated NMR spectra calculated with the present approach are found to be in excellent agreement with the experimental data. This further validates the CaSiO(3) structural model obtained by MD simulations allowing the inference of relationships between structural data and NMR response. The methods used to simulate 1D and 2D-NMR spectra from MD GIPAW data have been integrated in a package (called fpNMR) freely available on request.

Atomistic modeling of crystal-to-amorphous transition and associated kinetics in the Ni-Nb system by molecular dynamics simulations.

PubMed

Dai, X D; Li, J H; Liu, B X

2005-03-17

With the aid of ab initio calculations, an n-body potential of the Ni-Nb system is constructed under the Finnis-Sinclair formalism and the constructed potential is capable of not only reproducing some static physical properties but also revealing the atomistic mechanism of crystal-to-amorphous transition and associated kinetics. With application of the constructed potential, molecular dynamics simulations using the solid solution models reveal that the physical origin of crystal-to-amorphous transition is the crystalline lattice collapsing while the solute atoms are exceeding the critical solid solubilities, which are determined to be 19 atom % Ni and 13 atom % Nb for the Nb- and Ni-based solid solutions, respectively. It follows that an intrinsic glass-forming ability of the Ni-Nb system is within 19-87 atom % Ni, which matches well with that observed in ion beam mixing/solid-state reaction experiments. Simulations using the Nb/Ni/Nb (Ni/Nb/Ni) sandwich models indicate that the amorphous layer at the interfaces grows in a layer-by-layer mode and that, upon dissolving solute atoms, the Ni lattice approaches and exceeds its critical solid solubility faster than the Nb lattice, revealing an asymmetric behavior in growth kinetics. Moreover, an energy diagram is obtained by computing the energetic sequence of the Ni(x)Nb(100)(-)(x) alloy in fcc, bcc, and amorphous structures, respectively, over the entire composition range, and the diagram could serve as a guide for predicting the metastable alloy formation in the Ni-Nb system.

Development and application of a volume penalization immersed boundary method for the computation of blood flow and shear stresses in cerebral vessels and aneurysms.

PubMed

Mikhal, Julia; Geurts, Bernard J

2013-12-01

A volume-penalizing immersed boundary method is presented for the simulation of laminar incompressible flow inside geometrically complex blood vessels in the human brain. We concentrate on cerebral aneurysms and compute flow in curved brain vessels with and without spherical aneurysm cavities attached. We approximate blood as an incompressible Newtonian fluid and simulate the flow with the use of a skew-symmetric finite-volume discretization and explicit time-stepping. A key element of the immersed boundary method is the so-called masking function. This is a binary function with which we identify at any location in the domain whether it is 'solid' or 'fluid', allowing to represent objects immersed in a Cartesian grid. We compare three definitions of the masking function for geometries that are non-aligned with the grid. In each case a 'staircase' representation is used in which a grid cell is either 'solid' or 'fluid'. Reliable findings are obtained with our immersed boundary method, even at fairly coarse meshes with about 16 grid cells across a velocity profile. The validation of the immersed boundary method is provided on the basis of classical Poiseuille flow in a cylindrical pipe. We obtain first order convergence for the velocity and the shear stress, reflecting the fact that in our approach the solid-fluid interface is localized with an accuracy on the order of a grid cell. Simulations for curved vessels and aneurysms are done for different flow regimes, characterized by different values of the Reynolds number (Re). The validation is performed for laminar flow at Re = 250, while the flow in more complex geometries is studied at Re = 100 and Re = 250, as suggested by physiological conditions pertaining to flow of blood in the circle of Willis.

Lattice dynamics calculations based on density-functional perturbation theory in real space

NASA Astrophysics Data System (ADS)

Shang, Honghui; Carbogno, Christian; Rinke, Patrick; Scheffler, Matthias

2017-06-01

A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The practical implementation using numeric atom-centered orbitals as basis functions is demonstrated exemplarily for the all-electron Fritz Haber Institute ab initio molecular simulations (FHI-aims) package. The convergence of the calculations with respect to numerical parameters is carefully investigated and a systematic comparison with finite-difference approaches is performed both for finite (molecules) and extended (periodic) systems. Finally, the scaling tests and scalability tests on massively parallel computer systems demonstrate the computational efficiency.

Simulation of guided-wave ultrasound propagation in composite laminates: Benchmark comparisons of numerical codes and experiment.

PubMed

Leckey, Cara A C; Wheeler, Kevin R; Hafiychuk, Vasyl N; Hafiychuk, Halyna; Timuçin, Doğan A

2018-03-01

Ultrasonic wave methods constitute the leading physical mechanism for nondestructive evaluation (NDE) and structural health monitoring (SHM) of solid composite materials, such as carbon fiber reinforced polymer (CFRP) laminates. Computational models of ultrasonic wave excitation, propagation, and scattering in CFRP composites can be extremely valuable in designing practicable NDE and SHM hardware, software, and methodologies that accomplish the desired accuracy, reliability, efficiency, and coverage. The development and application of ultrasonic simulation approaches for composite materials is an active area of research in the field of NDE. This paper presents comparisons of guided wave simulations for CFRP composites implemented using four different simulation codes: the commercial finite element modeling (FEM) packages ABAQUS, ANSYS, and COMSOL, and a custom code executing the Elastodynamic Finite Integration Technique (EFIT). Benchmark comparisons are made between the simulation tools and both experimental laser Doppler vibrometry data and theoretical dispersion curves. A pristine and a delamination type case (Teflon insert in the experimental specimen) is studied. A summary is given of the accuracy of simulation results and the respective computational performance of the four different simulation tools. Published by Elsevier B.V.

Numerical simulations of clinical focused ultrasound functional neurosurgery

NASA Astrophysics Data System (ADS)

Pulkkinen, Aki; Werner, Beat; Martin, Ernst; Hynynen, Kullervo

2014-04-01

A computational model utilizing grid and finite difference methods were developed to simulate focused ultrasound functional neurosurgery interventions. The model couples the propagation of ultrasound in fluids (soft tissues) and solids (skull) with acoustic and visco-elastic wave equations. The computational model was applied to simulate clinical focused ultrasound functional neurosurgery treatments performed in patients suffering from therapy resistant chronic neuropathic pain. Datasets of five patients were used to derive the treatment geometry. Eight sonications performed in the treatments were then simulated with the developed model. Computations were performed by driving the simulated phased array ultrasound transducer with the acoustic parameters used in the treatments. Resulting focal temperatures and size of the thermal foci were compared quantitatively, in addition to qualitative inspection of the simulated pressure and temperature fields. This study found that the computational model and the simulation parameters predicted an average of 24 ± 13% lower focal temperature elevations than observed in the treatments. The size of the simulated thermal focus was found to be 40 ± 13% smaller in the anterior-posterior direction and 22 ± 14% smaller in the inferior-superior direction than in the treatments. The location of the simulated thermal focus was off from the prescribed target by 0.3 ± 0.1 mm, while the peak focal temperature elevation observed in the measurements was off by 1.6 ± 0.6 mm. Although the results of the simulations suggest that there could be some inaccuracies in either the tissue parameters used, or in the simulation methods, the simulations were able to predict the focal spot locations and temperature elevations adequately for initial treatment planning performed to assess, for example, the feasibility of sonication. The accuracy of the simulations could be improved if more precise ultrasound tissue properties (especially of the skull bone) could be obtained.

On the structure of crystalline and molten cryolite: Insights from the ab initio molecular dynamics in NpT ensemble

NASA Astrophysics Data System (ADS)

Bučko, Tomáš; Šimko, František

2016-02-01

Ab initio molecular dynamics simulations in isobaric-isothermal ensemble have been performed to study the low- and the high-temperature crystalline and liquid phases of cryolite. The temperature induced transitions from the low-temperature solid (α) to the high-temperature solid phase (β) and from the phase β to the liquid phase have been simulated using a series of MD runs performed at gradually increasing temperature. The structure of crystalline and liquid phases is analysed in detail and our computational approach is shown to reliably reproduce the available experimental data for a wide range of temperatures. Relatively frequent reorientations of the AlF6 octahedra observed in our simulation of the phase β explain the thermal disorder in positions of the F- ions observed in X-ray diffraction experiments. The isolated AlF63-, AlF52-, AlF4-, as well as the bridged Al 2 Fm 6 - m ionic entities have been identified as the main constituents of cryolite melt. In accord with the previous high-temperature NMR and Raman spectroscopic experiments, the compound AlF5 2 - has been shown to be the most abundant Al-containing species formed in the melt. The characteristic vibrational frequencies for the AlFn 3 - n species in realistic environment have been determined and the computed values have been found to be in a good agreement with experiment.

Multiphase fluid-solid coupled analysis of shock-bubble-stone interaction in shockwave lithotripsy.

PubMed

Wang, Kevin G

2017-10-01

A novel multiphase fluid-solid-coupled computational framework is applied to investigate the interaction of a kidney stone immersed in liquid with a lithotripsy shock wave (LSW) and a gas bubble near the stone. The main objective is to elucidate the effects of a bubble in the shock path to the elastic and fracture behaviors of the stone. The computational framework couples a finite volume 2-phase computational fluid dynamics solver with a finite element computational solid dynamics solver. The surface of the stone is represented as a dynamic embedded boundary in the computational fluid dynamics solver. The evolution of the bubble surface is captured by solving the level set equation. The interface conditions at the surfaces of the stone and the bubble are enforced through the construction and solution of local fluid-solid and 2-fluid Riemann problems. This computational framework is first verified for 3 example problems including a 1D multimaterial Riemann problem, a 3D shock-stone interaction problem, and a 3D shock-bubble interaction problem. Next, a series of shock-bubble-stone-coupled simulations are presented. This study suggests that the dynamic response of a bubble to LSW varies dramatically depending on its initial size. Bubbles with an initial radius smaller than a threshold collapse within 1 μs after the passage of LSW, whereas larger bubbles do not. For a typical LSW generated by an electrohydraulic lithotripter (p max  = 35.0MPa, p min  =- 10.1MPa), this threshold is approximately 0.12mm. Moreover, this study suggests that a noncollapsing bubble imposes a negative effect on stone fracture as it shields part of the LSW from the stone. On the other hand, a collapsing bubble may promote fracture on the proximal surface of the stone, yet hinder fracture from stone interior. Copyright © 2016 John Wiley & Sons, Ltd.

Mesoscale energy deposition footprint model for kiloelectronvolt cluster bombardment of solids.

PubMed

Russo, Michael F; Garrison, Barbara J

2006-10-15

Molecular dynamics simulations have been performed to model 5-keV C60 and Au3 projectile bombardment of an amorphous water substrate. The goal is to obtain detailed insights into the dynamics of motion in order to develop a straightforward and less computationally demanding model of the process of ejection. The molecular dynamics results provide the basis for the mesoscale energy deposition footprint model. This model provides a method for predicting relative yields based on information from less than 1 ps of simulation time.

Absolute Helmholtz free energy of highly anharmonic crystals: theory vs Monte Carlo.

PubMed

Yakub, Lydia; Yakub, Eugene

2012-04-14

We discuss the problem of the quantitative theoretical prediction of the absolute free energy for classical highly anharmonic solids. Helmholtz free energy of the Lennard-Jones (LJ) crystal is calculated accurately while accounting for both the anharmonicity of atomic vibrations and the pair and triple correlations in displacements of the atoms from their lattice sites. The comparison with most precise computer simulation data on sublimation and melting lines revealed that theoretical predictions are in excellent agreement with Monte Carlo simulation data in the whole range of temperatures and densities studied.

Thermal modeling with solid/liquid phase change of the thermal energy storage experiment

NASA Technical Reports Server (NTRS)

Skarda, J. Raymond Lee

1991-01-01

A thermal model which simulates combined conduction and phase change characteristics of thermal energy storage (TES) materials is presented. Both the model and results are presented for the purpose of benchmarking the conduction and phase change capabilities of recently developed and unvalidated microgravity TES computer programs. Specifically, operation of TES-1 is simulated. A two-dimensional SINDA85 model of the TES experiment in cylindrical coordinates was constructed. The phase change model accounts for latent heat stored in, or released from, a node undergoing melting and freezing.

Numerical simulation of cerebrospinal fluid hydrodynamics in the healing process of hydrocephalus patients

NASA Astrophysics Data System (ADS)

Gholampour, S.; Fatouraee, N.; Seddighi, A. S.; Seddighi, A.

2017-05-01

Three-dimensional computational models of the cerebrospinal fluid (CSF) flow and brain tissue are presented for evaluation of their hydrodynamic conditions before and after shunting for seven patients with non-communicating hydrocephalus. One healthy subject is also modeled to compare deviated patients data to normal conditions. The fluid-solid interaction simulation shows the CSF mean pressure and pressure amplitude (the superior index for evaluation of non-communicating hydrocephalus) in patients at a greater point than those in the healthy subject by 5.3 and 2 times, respectively.

Urban storm-runoff modelling; Madison, Wisconsin

USGS Publications Warehouse

Grant, R. Stephen; Goddard, Gerald

1979-01-01

A brief inconclusive evaluation of the water-quality subroutines of the model was made. Close agreement was noted between observed and simulated loads for nitrates, organic nitrogen, total phosphate, and total solids. Ammonia nitrogen and orthophosphate computed by the model ranged 7 to 11 times greater than the observed loads. Observed loads are doubtful because of the sparsity of water-quality data.

Topology optimization of natural convection: Flow in a differentially heated cavity

NASA Astrophysics Data System (ADS)

Saglietti, Clio; Schlatter, Philipp; Berggren, Martin; Henningson, Dan

2017-11-01

The goal of the present work is to develop methods for optimization of the design of natural convection cooled heat sinks, using resolved simulation of both fluid flow and heat transfer. We rely on mathematical programming techniques combined with direct numerical simulations in order to iteratively update the topology of a solid structure towards optimality, i.e. until the design yielding the best performance is found, while satisfying a specific set of constraints. The investigated test case is a two-dimensional differentially heated cavity, in which the two vertical walls are held at different temperatures. The buoyancy force induces a swirling convective flow around a solid structure, whose topology is optimized to maximize the heat flux through the cavity. We rely on the spectral-element code Nek5000 to compute a high-order accurate solution of the natural convection flow arising from the conjugate heat transfer in the cavity. The laminar, steady-state solution of the problem is evaluated with a time-marching scheme that has an increased convergence rate; the actual iterative optimization is obtained using a steepest-decent algorithm, and the gradients are conveniently computed using the continuous adjoint equations for convective heat transfer.

An Immersed-Boundary Method for Fluid-Structure Interaction in the Human Larynx

NASA Astrophysics Data System (ADS)

Luo, Haoxiang; Zheng, Xudong; Mittal, Rajat; Bielamowicz, Steven

2006-11-01

We describe a novel and accurate computational methodology for modeling the airflow and vocal fold dynamics in human larynx. The model is useful in helping us gain deeper insight into the complicated bio-physics of phonation, and may have potential clinical application in design and placement of synthetic implant in vocal fold surgery. The numerical solution of the airflow employs a previously developed immersed-boundary solver. However, in order to incorporate the vocal fold into the model, we have developed a new immersed-boundary method that can simulate the dynamics of the multi-layered, viscoelastic solids. In this method, a finite-difference scheme is used to approximate the derivatives and ghost cells are defined near the boundary. To impose the traction boundary condition, a third-order polynomial is obtained using the weighted least squares fitting to approximate the function locally. Like its analogue for the flow solver, this immersed-boundary method for the solids has the advantage of simple grid generation, and may be easily implemented on parallel computers. In the talk, we will present the simulation results on both the specified vocal fold motion and the flow-induced vocal fold vibration. Supported by NIDCD Grant R01 DC007125-01A1.

Freezing point and solid-liquid interfacial free energy of Stockmayer dipolar fluids: a molecular dynamics simulation study.

PubMed

Wang, Jun; Apte, Pankaj A; Morris, James R; Zeng, Xiao Cheng

2013-09-21

Stockmayer fluids are a prototype model system for dipolar fluids. We have computed the freezing temperatures of Stockmayer fluids at zero pressure using three different molecular-dynamics simulation methods, namely, the superheating-undercooling method, the constant-pressure and constant-temperature two-phase coexistence method, and the constant-pressure and constant-enthalpy two-phase coexistence method. The best estimate of the freezing temperature (in reduced unit) for the Stockmayer (SM) fluid with the dimensionless dipole moment μ*=1, √2, √3 is 0.656 ± 0.001, 0.726 ± 0.002, and 0.835 ± 0.005, respectively. The freezing temperature increases with the dipolar strength. Moreover, for the first time, the solid-liquid interfacial free energies γ of the fcc (111), (110), and (100) interfaces are computed using two independent methods, namely, the cleaving-wall method and the interfacial fluctuation method. Both methods predict that the interfacial free energy increases with the dipole moment. Although the interfacial fluctuation method suggests a weaker interfacial anisotropy, particularly for strongly dipolar SM fluids, both methods predicted the same trend of interfacial anisotropy, i.e., γ100 > γ110 > γ111.

Coupled discrete element and finite volume solution of two classical soil mechanics problems

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

Chen, Feng; Drumm, Eric; Guiochon, Georges A

One dimensional solutions for the classic critical upward seepage gradient/quick condition and the time rate of consolidation problems are obtained using coupled routines for the finite volume method (FVM) and discrete element method (DEM), and the results compared with the analytical solutions. The two phase flow in a system composed of fluid and solid is simulated with the fluid phase modeled by solving the averaged Navier-Stokes equation using the FVM and the solid phase is modeled using the DEM. A framework is described for the coupling of two open source computer codes: YADE-OpenDEM for the discrete element method and OpenFOAMmore » for the computational fluid dynamics. The particle-fluid interaction is quantified using a semi-empirical relationship proposed by Ergun [12]. The two classical verification problems are used to explore issues encountered when using coupled flow DEM codes, namely, the appropriate time step size for both the fluid and mechanical solution processes, the choice of the viscous damping coefficient, and the number of solid particles per finite fluid volume.« less

Design and Computational Fluid Dynamics Investigation of a Personal, High Flow Inhalable Sampler

PubMed Central

Anthony, T. Renée; Landázuri, Andrea C.; Van Dyke, Mike; Volckens, John

2016-01-01

The objective of this research was to develop an inlet to meet the inhalable sampling criterion at 10 l min−1 flow using the standard, 37-mm cassette. We designed a porous head for this cassette and evaluated its performance using computational fluid dynamics (CFD) modeling. Particle aspiration efficiency was simulated in a wind tunnel environment at 0.4 m s−1 freestream velocity for a facing-the-wind orientation, with sampler oriented at both 0° (horizontal) and 30° down angles. The porous high-flow sampler oriented 30° downward showed reasonable agreement with published mannequin wind tunnel studies and humanoid CFD investigations for solid particle aspiration into the mouth, whereas the horizontal orientation resulted in oversampling. Liquid particles were under-aspirated in all cases, however, with 41–84% lower aspiration efficiencies relative to solid particles. A sampler with a single central 15-mm pore at 10 l min−1 was also investigated and was found to match the porous sampler’s aspiration efficiency for solid particles; the single-pore sampler is expected to be more suitable for liquid particle use. PMID:20418278

Parallel Simulation of Three-Dimensional Free-Surface Fluid Flow Problems

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

BAER,THOMAS A.; SUBIA,SAMUEL R.; SACKINGER,PHILIP A.

2000-01-18

We describe parallel simulations of viscous, incompressible, free surface, Newtonian fluid flow problems that include dynamic contact lines. The Galerlin finite element method was used to discretize the fully-coupled governing conservation equations and a ''pseudo-solid'' mesh mapping approach was used to determine the shape of the free surface. In this approach, the finite element mesh is allowed to deform to satisfy quasi-static solid mechanics equations subject to geometric or kinematic constraints on the boundaries. As a result, nodal displacements must be included in the set of problem unknowns. Issues concerning the proper constraints along the solid-fluid dynamic contact line inmore » three dimensions are discussed. Parallel computations are carried out for an example taken from the coating flow industry, flow in the vicinity of a slot coater edge. This is a three-dimensional free-surface problem possessing a contact line that advances at the web speed in one region but transitions to static behavior in another part of the flow domain. Discussion focuses on parallel speedups for fixed problem size, a class of problems of immediate practical importance.« less

Modeling, simulation and optimization of a no-chamber solid oxide fuel cell operated with a flat-flame burner

NASA Astrophysics Data System (ADS)

Vogler, Marcel; Horiuchi, Michio; Bessler, Wolfgang G.

A detailed computational model of a direct-flame solid oxide fuel cell (DFFC) is presented. The DFFC is based on a fuel-rich methane-air flame stabilized on a flat-flame burner and coupled to a solid oxide fuel cell (SOFC). The model consists of an elementary kinetic description of the premixed methane-air flame, a stagnation-point flow description of the coupled heat and mass transport within the gas phase, an elementary kinetic description of the electrochemistry, as well as heat, mass and charge transport within the SOFC. Simulated current-voltage characteristics show excellent agreement with experimental data published earlier (Kronemayer et al., 2007 [10]). The model-based analysis of loss processes reveals that ohmic resistance in the current collection wires dominates polarization losses, while electronic loss currents in the mixed conducting electrolyte have only little influence on the polarized cell. The model was used to propose an optimized cell design. Based on this analysis, power densities of above 200 mW cm -2 can be expected.

Experimental Investigations And Numerical Modelling of 210CR12 Steel in Semi-Solid State

NASA Astrophysics Data System (ADS)

Macioł, Piotr; Zalecki, Władysław; Kuziak, Roman; Jakubowicz, Aleksandra; Weglarczyk, Stanisław

2011-05-01

Experimental investigation, including hot compression and simple closed die filling was performed. Temperature range of tests was between 1225 °C and 1320 °C. Temperature selection was adequate with liquid fraction between 20 and 60%, which is typical for thixoforming processes. In the die filling test, steel dies with ceramic layer was used (highly refractory air-setting mortar JM 3300 manufactured by Thermal Ceramics). Experiments were carried out on the Gleeble 3800 physical simulator with MCU unit. In the paper, methodology of experimental investigation is described. Dependency of forming forces on temperature and forming velocities is analysed. Obtained results are discussed. The second part of the paper concerns numerical modelling of semi-solid forming. Numerical models for both sets of test were developed. Structural and Computational Fluid Dynamics models are compared. Initial works in microstructural modelling of 210CR12 steel behaviour are described. Lattice Boltzman Method model for thixotropic flows is introduced. Microscale and macroscale models were integrated into multiscale simulation of semi-solid forming. Some fundamental issues related to multiscale modelling of thixoforming are discussed.

An Initial Non-Equilibrium Porous-Media Model for CFD Simulation of Stirling Regenerators

NASA Technical Reports Server (NTRS)

Tew, Roy C.; Simon, Terry; Gedeon, David; Ibrahim, Mounir; Rong, Wei

2006-01-01

The objective of this paper is to define empirical parameters for an initial thermal non-equilibrium porous-media model for use in Computational Fluid Dynamics (CFD) codes for simulation of Stirling regenerators. The two codes currently used at Glenn Research Center for Stirling modeling are Fluent and CFD-ACE. The codes porous-media models are equilibrium models, which assume solid matrix and fluid are in thermal equilibrium. This is believed to be a poor assumption for Stirling regenerators; Stirling 1-D regenerator models, used in Stirling design, use non-equilibrium regenerator models and suggest regenerator matrix and gas average temperatures can differ by several degrees at a given axial location and time during the cycle. Experimentally based information was used to define: hydrodynamic dispersion, permeability, inertial coefficient, fluid effective thermal conductivity, and fluid-solid heat transfer coefficient. Solid effective thermal conductivity was also estimated. Determination of model parameters was based on planned use in a CFD model of Infinia's Stirling Technology Demonstration Converter (TDC), which uses a random-fiber regenerator matrix. Emphasis is on use of available data to define empirical parameters needed in a thermal non-equilibrium porous media model for Stirling regenerator simulation. Such a model has not yet been implemented by the authors or their associates.

Numerical Simulation on Hydrodynamics and Combustion in a Circulating Fluidized Bed under O2/CO2 and Air Atmospheres

NASA Astrophysics Data System (ADS)

Zhou, W.; Zhao, C. S.; Duan, L. B.; Qu, C. R.; Lu, J. Y.; Chen, X. P.

Oxy-fuel circulating fluidized bed (CFB) combustion technology is in the stage of initial development for carbon capture and storage (CCS). Numerical simulation is helpful to better understanding the combustion process and will be significant for CFB scale-up. In this paper, a computational fluid dynamics (CFD) model was employed to simulate the hydrodynamics of gas-solid flow in a CFB riser based on the Eulerian-Granular multiphase model. The cold model predicted the main features of the complex gas-solid flow, including the cluster formation of the solid phase along the walls, the flow structure of up-flow in the core and downward flow in the annular region. Furthermore, coal devolatilization, char combustion and heat transfer were considered by coupling semi-empirical sub-models with CFD model to establish a comprehensive model. The gas compositions and temperature profiles were predicted and the outflow gas fractions are validated with the experimental data in air combustion. With the experimentally validated model being applied, the concentration and temperature distributions in O2/CO2 combustion were predicted. The model is useful for the further development of a comprehensive model including more sub-models, such as pollutant emissions, and better understanding the combustion process in furnace.

Large-eddy simulations of a solid-rocket booster jet

NASA Astrophysics Data System (ADS)

Paoli, Roberto; Poubeau, Adele; Cariolle, Daniel

2014-11-01

Emissions from solid-rocket boosters are responsible for a severe decrease in ozone concentration in the rocket plume during the first hours after a launch. The main source of ozone depletion is due to hydrogen chloride that is converted into chlorine in the high temperature regions of the jet (afterburning). The objective of this study is to evaluate the active chlorine concentration in the plume of a solid-rocket booster using large-eddy simulations. The gas is injected through the entire nozzle of the booster and a local time-stepping method based on coupling multi-instances of a fluid solver is used to extend the computational domain up to 600 nozzle exit diameters. The methodology is validated for a non-reactive case by analyzing the flow characteristics of supersonic co-flowing under expanded jets. Then, the chemistry of chlorine is studied offline using a complex chemistry solver and the LES data extracted from the mean trajectories of sample fluid particles. Finally, the online chemistry is analyzed by means of the multispecies version of the LES solver using a reduced chemistry scheme. The LES are able to capture the mixing of the exhaust with ambient air and the species concentrations, which is also useful to initialize atmospheric simulations on larger domains.

Static and moving solid/gas interface modeling in a hybrid rocket engine

NASA Astrophysics Data System (ADS)

Mangeot, Alexandre; William-Louis, Mame; Gillard, Philippe

2018-07-01

A numerical model was developed with CFD-ACE software to study the working condition of an oxygen-nitrogen/polyethylene hybrid rocket combustor. As a first approach, a simplified numerical model is presented. It includes a compressible transient gas phase in which a two-step combustion mechanism is implemented coupled to a radiative model. The solid phase from the fuel grain is a semi-opaque material with its degradation process modeled by an Arrhenius type law. Two versions of the model were tested. The first considers the solid/gas interface with a static grid while the second uses grid deformation during the computation to follow the asymmetrical regression. The numerical results are obtained with two different regression kinetics originating from ThermoGravimetry Analysis and test bench results. In each case, the fuel surface temperature is retrieved within a range of 5% error. However, good results are only found using kinetics from the test bench. The regression rate is found within 0.03 mm s-1 and average combustor pressure and its variation over time have the same intensity than the measurements conducted on the test bench. The simulation that uses grid deformation to follow the regression shows a good stability over a 10 s simulated time simulation.

Optimal mapping of irregular finite element domains to parallel processors

NASA Technical Reports Server (NTRS)

Flower, J.; Otto, S.; Salama, M.

1987-01-01

Mapping the solution domain of n-finite elements into N-subdomains that may be processed in parallel by N-processors is an optimal one if the subdomain decomposition results in a well-balanced workload distribution among the processors. The problem is discussed in the context of irregular finite element domains as an important aspect of the efficient utilization of the capabilities of emerging multiprocessor computers. Finding the optimal mapping is an intractable combinatorial optimization problem, for which a satisfactory approximate solution is obtained here by analogy to a method used in statistical mechanics for simulating the annealing process in solids. The simulated annealing analogy and algorithm are described, and numerical results are given for mapping an irregular two-dimensional finite element domain containing a singularity onto the Hypercube computer.

Solid-liquid critical behavior of water in nanopores.

PubMed

Mochizuki, Kenji; Koga, Kenichiro

2015-07-07

Nanoconfined liquid water can transform into low-dimensional ices whose crystalline structures are dissimilar to any bulk ices and whose melting point may significantly rise with reducing the pore size, as revealed by computer simulation and confirmed by experiment. One of the intriguing, and as yet unresolved, questions concerns the observation that the liquid water may transform into a low-dimensional ice either via a first-order phase change or without any discontinuity in thermodynamic and dynamic properties, which suggests the existence of solid-liquid critical points in this class of nanoconfined systems. Here we explore the phase behavior of a model of water in carbon nanotubes in the temperature-pressure-diameter space by molecular dynamics simulation and provide unambiguous evidence to support solid-liquid critical phenomena of nanoconfined water. Solid-liquid first-order phase boundaries are determined by tracing spontaneous phase separation at various temperatures. All of the boundaries eventually cease to exist at the critical points and there appear loci of response function maxima, or the Widom lines, extending to the supercritical region. The finite-size scaling analysis of the density distribution supports the presence of both first-order and continuous phase changes between solid and liquid. At around the Widom line, there are microscopic domains of two phases, and continuous solid-liquid phase changes occur in such a way that the domains of one phase grow and those of the other evanesce as the thermodynamic state departs from the Widom line.

Total Face, Eyelids, Ears, Scalp, and Skeletal Subunit Transplant Research Procurement: A Translational Simulation Model.

PubMed

Sosin, Michael; Ceradini, Daniel J; Hazen, Alexes; Sweeney, Nicole G; Brecht, Lawrence E; Levine, Jamie P; Staffenberg, David A; Saadeh, Pierre B; Bernstein, G Leslie; Rodriguez, Eduardo D

2016-05-01

Cadaveric face transplant models are routinely used for technical allograft design, perfusion assessment, and transplant simulation but are associated with substantial limitations. The purpose of this study was to describe the experience of implementing a translational donor research facial procurement and solid organ allograft recovery model. Institutional review board approval was obtained, and a 49-year-old, brain-dead donor was identified for facial vascularized composite allograft research procurement. The family generously consented to donation of solid organs and the total face, eyelids, ears, scalp, and skeletal subunit allograft. The successful sequence of computed tomographic scanning, fabrication and postprocessing of patient-specific cutting guides, tracheostomy placement, preoperative fluorescent angiography, silicone mask facial impression, donor facial allograft recovery, postprocurement fluorescent angiography, and successful recovery of kidneys and liver occurred without any donor instability. Preservation of the bilateral external carotid arteries, facial arteries, occipital arteries, and bilateral thyrolinguofacial and internal jugular veins provided reliable and robust perfusion to the entirety of the allograft. Total time of facial procurement was 10 hours 57 minutes. Essential to clinical face transplant outcomes is the preparedness of the institution, multidisciplinary face transplant team, organ procurement organization, and solid organ transplant colleagues. A translational facial research procurement and solid organ recovery model serves as an educational experience to modify processes and address procedural, anatomical, and logistical concerns for institutions developing a clinical face transplantation program. This methodical approach best simulates the stressors and challenges that can be expected during clinical face transplantation. Therapeutic, V.

First-principles modeling of quantum nuclear effects and atomic interactions in solid 4He at high pressure

NASA Astrophysics Data System (ADS)

Cazorla, Claudio; Boronat, Jordi

2015-01-01

We present a first-principles computational study of solid 4He at T =0 K and pressures up to ˜160 GPa. Our computational strategy consists in using van der Waals density functional theory (DFT-vdW) to describe the electronic degrees of freedom in this material, and the diffusion Monte Carlo (DMC) method to solve the Schrödinger equation describing the behavior of the quantum nuclei. For this, we construct an analytical interaction function based on the pairwise Aziz potential that closely matches the volume variation of the cohesive energy calculated with DFT-vdW in dense helium. Interestingly, we find that the kinetic energy of solid 4He does not increase appreciably with compression for P ≥85 GPa. Also, we show that the Lindemann ratio in dense solid 4He amounts to 0.10 almost independently of pressure. The reliability of customary quasiharmonic DFT (QH DFT) approaches in describing quantum nuclear effects in solids is also studied. We find that QH DFT simulations, although provide a reasonable equation of state in agreement with experiments, are not able to reproduce correctly these critical effects in compressed 4He. In particular, we disclose huge discrepancies of at least ˜50 % in the calculated 4He kinetic energies using both the QH DFT and present DFT-DMC methods.

Effect of three-body interactions on the zero-temperature equation of state of HCP solid 4He

NASA Astrophysics Data System (ADS)

Barnes, Ashleigh L.; Hinde, Robert J.

2017-03-01

Previous studies have pointed to the importance of three-body interactions in high density 4He solids. However the computational cost often makes it unfeasible to incorporate these interactions into the simulation of large systems. We report the implementation and evaluation of a computationally efficient perturbative treatment of three-body interactions in hexagonal close packed solid 4He utilizing the recently developed nonadditive three-body potential of Cencek et al. This study represents the first application of the Cencek three-body potential to condensed phase 4He systems. Ground state energies from quantum Monte Carlo simulations, with either fully incorporated or perturbatively treated three-body interactions, are calculated in systems with molar volumes ranging from 21.3 cm3/mol down to 2.5 cm3/mol. These energies are used to derive the zero-temperature equation of state for comparison against existing experimental and theoretical data. The equations of state derived from both perturbative and fully incorporated three-body interactions are found to be in very good agreement with one another, and reproduce the experimental pressure-volume data with significantly better accuracy than is obtained when only two-body interactions are considered. At molar volumes below approximately 4.0 cm3/mol, neither two-body nor three-body equations of state are able to accurately reproduce the experimental pressure-volume data, suggesting that below this molar volume four-body and higher many-body interactions are becoming important.

A Dynamic Finite Element Method for Simulating the Physics of Faults Systems

NASA Astrophysics Data System (ADS)

Saez, E.; Mora, P.; Gross, L.; Weatherley, D.

2004-12-01

We introduce a dynamic Finite Element method using a novel high level scripting language to describe the physical equations, boundary conditions and time integration scheme. The library we use is the parallel Finley library: a finite element kernel library, designed for solving large-scale problems. It is incorporated as a differential equation solver into a more general library called escript, based on the scripting language Python. This library has been developed to facilitate the rapid development of 3D parallel codes, and is optimised for the Australian Computational Earth Systems Simulator Major National Research Facility (ACcESS MNRF) supercomputer, a 208 processor SGI Altix with a peak performance of 1.1 TFlops. Using the scripting approach we obtain a parallel FE code able to take advantage of the computational efficiency of the Altix 3700. We consider faults as material discontinuities (the displacement, velocity, and acceleration fields are discontinuous at the fault), with elastic behavior. The stress continuity at the fault is achieved naturally through the expression of the fault interactions in the weak formulation. The elasticity problem is solved explicitly in time, using the Saint Verlat scheme. Finally, we specify a suitable frictional constitutive relation and numerical scheme to simulate fault behaviour. Our model is based on previous work on modelling fault friction and multi-fault systems using lattice solid-like models. We adapt the 2D model for simulating the dynamics of parallel fault systems described to the Finite-Element method. The approach uses a frictional relation along faults that is slip and slip-rate dependent, and the numerical integration approach introduced by Mora and Place in the lattice solid model. In order to illustrate the new Finite Element model, single and multi-fault simulation examples are presented.

SIMPSON: a general simulation program for solid-state NMR spectroscopy.

PubMed

Bak, M; Rasmussen, J T; Nielsen, N C

2000-12-01

A computer program for fast and accurate numerical simulation of solid-state NMR experiments is described. The program is designed to emulate a NMR spectrometer by letting the user specify high-level NMR concepts such as spin systems, nuclear spin interactions, RF irradiation, free precession, phase cycling, coherence-order filtering, and implicit/explicit acquisition. These elements are implemented using the Tcl scripting language to ensure a minimum of programming overhead and direct interpretation without the need for compilation, while maintaining the flexibility of a full-featured programming language. Basically, there are no intrinsic limitations to the number of spins, types of interactions, sample conditions (static or spinning, powders, uniaxially oriented molecules, single crystals, or solutions), and the complexity or number of spectral dimensions for the pulse sequence. The applicability ranges from simple 1D experiments to advanced multiple-pulse and multiple-dimensional experiments, series of simulations, parameter scans, complex data manipulation/visualization, and iterative fitting of simulated to experimental spectra. A major effort has been devoted to optimizing the computation speed using state-of-the-art algorithms for the time-consuming parts of the calculations implemented in the core of the program using the C programming language. Modification and maintenance of the program are facilitated by releasing the program as open source software (General Public License) currently at http://nmr.imsb.au.dk. The general features of the program are demonstrated by numerical simulations of various aspects for REDOR, rotational resonance, DRAMA, DRAWS, HORROR, C7, TEDOR, POST-C7, CW decoupling, TPPM, F-SLG, SLF, SEMA-CP, PISEMA, RFDR, QCPMG-MAS, and MQ-MAS experiments. Copyright 2000 Academic Press.

A CONTINUUM HARD-SPHERE MODEL OF PROTEIN ADSORPTION

PubMed Central

Finch, Craig; Clarke, Thomas; Hickman, James J.

2012-01-01

Protein adsorption plays a significant role in biological phenomena such as cell-surface interactions and the coagulation of blood. Two-dimensional random sequential adsorption (RSA) models are widely used to model the adsorption of proteins on solid surfaces. Continuum equations have been developed so that the results of RSA simulations can be used to predict the kinetics of adsorption. Recently, Brownian dynamics simulations have become popular for modeling protein adsorption. In this work a continuum model was developed to allow the results from a Brownian dynamics simulation to be used as the boundary condition in a computational fluid dynamics (CFD) simulation. Brownian dynamics simulations were used to model the diffusive transport of hard-sphere particles in a liquid and the adsorption of the particles onto a solid surface. The configuration of the adsorbed particles was analyzed to quantify the chemical potential near the surface, which was found to be a function of the distance from the surface and the fractional surface coverage. The near-surface chemical potential was used to derive a continuum model of adsorption that incorporates the results from the Brownian dynamics simulations. The equations of the continuum model were discretized and coupled to a CFD simulation of diffusive transport to the surface. The kinetics of adsorption predicted by the continuum model closely matched the results from the Brownian dynamics simulation. This new model allows the results from mesoscale simulations to be incorporated into micro- or macro-scale CFD transport simulations of protein adsorption in practical devices. PMID:23729843

Open-Source Software in Computational Research: A Case Study

DOE PAGES

Syamlal, Madhava; O'Brien, Thomas J.; Benyahia, Sofiane; ...

2008-01-01

A case study of open-source (OS) development of the computational research software MFIX, used for multiphase computational fluid dynamics simulations, is presented here. The verification and validation steps required for constructing modern computational software and the advantages of OS development in those steps are discussed. The infrastructure used for enabling the OS development of MFIX is described. The impact of OS development on computational research and education in gas-solids flow, as well as the dissemination of information to other areas such as geophysical and volcanology research, is demonstrated. This study shows that the advantages of OS development were realized inmore » the case of MFIX: verification by many users, which enhances software quality; the use of software as a means for accumulating and exchanging information; the facilitation of peer review of the results of computational research.« less

A time step criterion for the stable numerical simulation of hydraulic fracturing

NASA Astrophysics Data System (ADS)

Juan-Lien Ramirez, Alina; Löhnert, Stefan; Neuweiler, Insa

2017-04-01

The process of propagating or widening cracks in rock formations by means of fluid flow, known as hydraulic fracturing, has been gaining attention in the last couple of decades. There is growing interest in its numerical simulation to make predictions. Due to the complexity of the processes taking place, e.g. solid deformation, fluid flow in an open channel, fluid flow in a porous medium and crack propagation, this is a challenging task. Hydraulic fracturing has been numerically simulated for some years now [1] and new methods to take more of its processes into account (increasing accuracy) while modeling in an efficient way (lower computational effort) have been developed in recent years. An example is the use of the Extended Finite Element Method (XFEM), whose application originated within the framework of solid mechanics, but is now seen as an effective method for the simulation of discontinuities with no need for re-meshing [2]. While more focus has been put to the correct coupling of the processes mentioned above, less attention has been paid to the stability of the model. When using a quasi-static approach for the simulation of hydraulic fracturing, choosing an adequate time step is not trivial. This is in particular true if the equations are solved in a staggered way. The difficulty lies within the inconsistency between the static behavior of the solid and the dynamic behavior of the fluid. It has been shown that too small time steps may lead to instabilities early into the simulation time [3]. While the solid reaches a stationary state instantly, the fluid is not able to achieve equilibrium with its new surrounding immediately. This is why a time step criterion has been developed to quantify the instability of the model concerning the time step. The presented results were created with a 2D poroelastic model, using the XFEM for both the solid and the fluid phases. An embedded crack propagates following the energy release rate criteria when the fluid pressure within the crack rises. The fluid flow within the crack and in the porous medium are simulated using the mass balance for water and Darcy's law for flow. The equations for flow and deformation in the rock and that for flow in the fracture are solved in a staggered manner. The two sets of equations are coupled via Lagrange multipliers. We present a time step criterion for the stability of the scheme and illustrate this criterion with test examples of crack propagation. [1] T. Boone and A. Ingraffea. A numerical procedure for simulation of hydraulically-driven fracture propagation in poroelastic media. Int. J. Numer. Anal. Met. 14, 27-47, (1990) [2] T. Mohammadnejad and A. Khoei. An extended finite element method for hydraulic fracture propagation in deformable porous media with the cohesive crack model. Finite Elements in Analysis and Design. 73, 77-95, (2013) [3] E.W. Remij, J.J.C. Remmers, J.M. Huyghe, D.M.J. Smeulders. The enhanced local pressure model for the accurate analysis of fluid pressure driven fracture in porous materials. Comput. Methods Appl. Mech. Engrg. 286, 293-312, (2015)

Computational model for operation of 2 mum co-doped Tm,Ho solid state lasers.

PubMed

Louchev, Oleg A; Urata, Yoshiharu; Saito, Norihito; Wada, Satoshi

2007-09-17

A computational model for operation of co-doped Tm,Ho solid-state lasers is developed coupling (i) 8-level rate equations with (ii) TEM00 laser beam distribution, and (iii) complex heat dissipation model. Simulations done for Q-switched approximately 0.1 J giant pulse generation by Tm,Ho:YLF laser show that approximately 43% of the 785 nm light diode side-pumped energy is directly transformed into the heat inside the crystal, whereas approximately 45% is the spontaneously emitted radiation from (3)F(4), (5)I(7) , (3)H(4) and (3)H(5) levels. In water-cooled operation this radiation is absorbed inside the thermal boundary layer where the heat transfer is dominated by heat conduction. In high-power operation the resulting temperature increase is shown to lead to (i) significant decrease in giant pulse energy and (ii) thermal lensing.

Modeling Methodologies for Design and Control of Solid Oxide Fuel Cell APUs

NASA Astrophysics Data System (ADS)

Pianese, C.; Sorrentino, M.

2009-08-01

Among the existing fuel cell technologies, Solid Oxide Fuel Cells (SOFC) are particularly suitable for both stationary and mobile applications, due to their high energy conversion efficiencies, modularity, high fuel flexibility, low emissions and noise. Moreover, the high working temperatures enable their use for efficient cogeneration applications. SOFCs are entering in a pre-industrial era and a strong interest for designing tools has growth in the last years. Optimal system configuration, components sizing, control and diagnostic system design require computational tools that meet the conflicting needs of accuracy, affordable computational time, limited experimental efforts and flexibility. The paper gives an overview on control-oriented modeling of SOFC at both single cell and stack level. Such an approach provides useful simulation tools for designing and controlling SOFC-APUs destined to a wide application area, ranging from automotive to marine and airplane APUs.

Ensemble Sampling vs. Time Sampling in Molecular Dynamics Simulations of Thermal Conductivity

DOE PAGES

Gordiz, Kiarash; Singh, David J.; Henry, Asegun

2015-01-29

In this report we compare time sampling and ensemble averaging as two different methods available for phase space sampling. For the comparison, we calculate thermal conductivities of solid argon and silicon structures, using equilibrium molecular dynamics. We introduce two different schemes for the ensemble averaging approach, and show that both can reduce the total simulation time as compared to time averaging. It is also found that velocity rescaling is an efficient mechanism for phase space exploration. Although our methodology is tested using classical molecular dynamics, the ensemble generation approaches may find their greatest utility in computationally expensive simulations such asmore » first principles molecular dynamics. For such simulations, where each time step is costly, time sampling can require long simulation times because each time step must be evaluated sequentially and therefore phase space averaging is achieved through sequential operations. On the other hand, with ensemble averaging, phase space sampling can be achieved through parallel operations, since each ensemble is independent. For this reason, particularly when using massively parallel architectures, ensemble sampling can result in much shorter simulation times and exhibits similar overall computational effort.« less

Experimental and simulation flow rate analysis of the 3/2 directional pneumatic valve

NASA Astrophysics Data System (ADS)

Blasiak, Slawomir; Takosoglu, Jakub E.; Laski, Pawel A.; Pietrala, Dawid S.; Zwierzchowski, Jaroslaw; Bracha, Gabriel; Nowakowski, Lukasz; Blasiak, Malgorzata

The work includes a study on the comparative analysis of two test methods. The first method - numerical method, consists in determining the flow characteristics with the use of ANSYS CFX. A modeled poppet directional valve 3/2 3D CAD software - SolidWorks was used for this purpose. Based on the solid model that was developed, simulation studies of the air flow through the way valve in the software for computational fluid dynamics Ansys CFX were conducted. The second method - experimental, entailed conducting tests on a specially constructed test stand. The comparison of the test results obtained on the basis of both methods made it possible to determine the cross-correlation. High compatibility of the results confirms the usefulness of the numerical procedures. Thus, they might serve to determine the flow characteristics of directional valves as an alternative to a costly and time-consuming test stand.

Heat transfer simulation in a vertical Bridgman CdTe growth configuration

NASA Astrophysics Data System (ADS)

Martinez-Tomas, C.; Muñoz, V.; Triboulet, R.

1999-02-01

Modelling and numerical simulation of crystal growth processes have been shown to be powerful tools in order to understand the physical effects of different parameters on the growth conditions. In this study a finite difference/control volume technique for the study of heat transfer has been employed. This model takes into account the whole system: furnace temperature profile, air gap between furnace walls and ampoule, ampoule geometry, crucible coating if any, solid and liquid CdTe thermal properties, conduction, convection and radiation of heat and phase change. We have used the commercial code FLUENT for the numerical resolution that can be running on a personal computer. Results show that the temperature field is very sensitive to the charge and ampoule peculiarities. As a consequence, significant differences between the velocity of the ampoule and that of the isotherm determining the solid/liquid interface have been found at the onset of the growth.

Elastically driven intermittent microscopic dynamics in soft solids

NASA Astrophysics Data System (ADS)

Bouzid, Mehdi; Colombo, Jader; Barbosa, Lucas Vieira; Del Gado, Emanuela

2017-06-01

Soft solids with tunable mechanical response are at the core of new material technologies, but a crucial limit for applications is their progressive aging over time, which dramatically affects their functionalities. The generally accepted paradigm is that such aging is gradual and its origin is in slower than exponential microscopic dynamics, akin to the ones in supercooled liquids or glasses. Nevertheless, time- and space-resolved measurements have provided contrasting evidence: dynamics faster than exponential, intermittency and abrupt structural changes. Here we use 3D computer simulations of a microscopic model to reveal that the timescales governing stress relaxation, respectively, through thermal fluctuations and elastic recovery are key for the aging dynamics. When thermal fluctuations are too weak, stress heterogeneities frozen-in upon solidification can still partially relax through elastically driven fluctuations. Such fluctuations are intermittent, because of strong correlations that persist over the timescale of experiments or simulations, leading to faster than exponential dynamics.

Computational study of Li2OHCl as a possible solid state battery material

NASA Astrophysics Data System (ADS)

Howard, Jason; Holzwarth, N. A. W.

Preparations of Li2OHCl have recently been experimentally studied as solid state Li ion electrolytes. A disordered cubic phase is known to be stable at temperatures T >35o C. Following previous ideas, first principles supercells are constructed with up to 320 atoms to model the cubic phase. First principles molecular dynamics simulations of the cubic phase show Li ion diffusion occuring on the t =10-12 s time scale, at temperatures as low as T = 400 K. The structure of the lower temperature phase (T <35o C) is not known in detail. A reasonable model of this structure is developed by using the tetragonal ideal structure found by first principles simulations and a model Hamiltonian to account for alternative orientations of the OH groups. Supported by NSF Grant DMR-1507942. Thanks to Zachary D. Hood of GaTech and ORNL for introducing these materials to us.

The Impact of Solid Surface Features on Fluid-Fluid Interface Configuration

NASA Astrophysics Data System (ADS)

Araujo, J. B.; Brusseau, M. L. L.

2017-12-01

Pore-scale fluid processes in geological media are critical for a broad range of applications such as radioactive waste disposal, carbon sequestration, soil moisture distribution, subsurface pollution, land stability, and oil and gas recovery. The continued improvement of high-resolution image acquisition and processing have provided a means to test the usefulness of theoretical models developed to simulate pore-scale fluid processes, through the direct quantification of interfaces. High-resolution synchrotron X-ray microtomography is used in combination with advanced visualization tools to characterize fluid distributions in natural geologic media. The studies revealed the presence of fluid-fluid interface associated with macroscopic features on the surfaces of the solids such as pits and crevices. These features and respective fluid interfaces, which are not included in current theoretical or computational models, may have a significant impact on accurate simulation and understanding of multi-phase flow, energy, heat and mass transfer processes.

Diffusion and interactions of interstitials in hard-sphere interstitial solid solutions

NASA Astrophysics Data System (ADS)

van der Meer, Berend; Lathouwers, Emma; Smallenburg, Frank; Filion, Laura

2017-12-01

Using computer simulations, we study the dynamics and interactions of interstitial particles in hard-sphere interstitial solid solutions. We calculate the free-energy barriers associated with their diffusion for a range of size ratios and densities. By applying classical transition state theory to these free-energy barriers, we predict the diffusion coefficients, which we find to be in good agreement with diffusion coefficients as measured using event-driven molecular dynamics simulations. These results highlight that transition state theory can capture the interstitial dynamics in the hard-sphere model system. Additionally, we quantify the interactions between the interstitials. We find that, apart from excluded volume interactions, the interstitial-interstitial interactions are almost ideal in our system. Lastly, we show that the interstitial diffusivity can be inferred from the large-particle fluctuations alone, thus providing an empirical relationship between the large-particle fluctuations and the interstitial diffusivity.

Leaching of lead from computer printed wire boards and cathode ray tubes by municipal solid waste landfill leachates.

PubMed

Jang, Yong-Chul; Townsend, Timothy G

2003-10-15

The proper management of discarded electronic devices (E-waste) is an important issue for solid waste professionals because of the magnitude of the waste stream and because these devices often contain a variety of toxic metals (e.g., lead). While recycling of E-waste is developing, much of this waste stream is disposed in landfills. Leaching tests are frequently used to characterize the potential of a solid waste to leach when disposed in a landfill. In the United States, the Toxicity Characteristic Leaching Procedure (TCLP) is used to determine whether a solid waste is a hazardous waste by the toxicity characteristic. The TCLP is designed to simulate worse-case leaching in a landfill environment where the waste is co-disposed with municipal solid waste (MSW). While the TCLP is a required analysis from a regulatory perspective, the leachate concentrations measured may not accurately reflect the concentrations observed under typical landfill conditions. Another method that can be performed to assess the degree a pollutant might leach from a waste in a landfill is to use actual landfill leachate as the leaching solution. In this study, two lead-containing components found in electronic devices (printed wire boards from computers and cathode ray tubes from computers and televisions) were leached using the TCLP and leachates from 11 Florida landfills. California's Waste Extraction Test (WET) and the Synthetic Precipitation Leaching Procedure were also performed. The results indicated that the extractions using MSW landfill leachates resulted in lower lead concentrations than those by the TCLP. The pH of the leaching solution and the ability of the organic acids in the TCLP and WET to complex with the lead are factors that regulate the amount of lead leached.

Comparisons of CTH simulations with measured wave profiles for simple flyer plate experiments

DOE PAGES

Thomas, S. A.; Veeser, L. R.; Turley, W. D.; ...

2016-06-13

We conducted detailed 2-dimensional hydrodynamics calculations to assess the quality of simulations commonly used to design and analyze simple shock compression experiments. Such simple shock experiments also contain data where dynamic properties of materials are integrated together. We wished to assess how well the chosen computer hydrodynamic code could do at capturing both the simple parts of the experiments and the integral parts. We began with very simple shock experiments, in which we examined the effects of the equation of state and the compressional and tensile strength models. We increased complexity to include spallation in copper and iron and amore » solid-solid phase transformation in iron to assess the quality of the damage and phase transformation simulations. For experiments with a window, the response of both the sample and the window are integrated together, providing a good test of the material models. While CTH physics models are not perfect and do not reproduce all experimental details well, we find the models are useful; the simulations are adequate for understanding much of the dynamic process and for planning experiments. However, higher complexity in the simulations, such as adding in spall, led to greater differences between simulation and experiment. Lastly, this comparison of simulation to experiment may help guide future development of hydrodynamics codes so that they better capture the underlying physics.« less

Formulation and validation of a computational model for a dilute biomass slurry undergoing rotational mixing

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

Sprague, Michael A.; Stickel, Jonathan J.; Sitaraman, Hariswaran

In this paper we develop a computational model for the mixing and transport of a dilute biomass slurry. The objective was to create a sufficiently simple and efficient model for biomass transport that can be coupled with reaction models for the study of conversion of cellulosic biomass into fermentable sugars. Our target system is 5%-by-mass ..alpha..-cellulose, which is our proxy for more complex lignocellulosic biomass. In the authors' previous work, an experimental investigation with ..alpha..-cellulose under two vane-mixer configurations showed a bifurcation between a settling regime, for which settling effects dominate, and a suspended regime, for which solids are mostlymore » suspended. Here, a mixed-fluid model was chosen, for which the model for the mixture-velocity field is the incompressible Navier-Stokes equations under the Boussinesq approximation for buoyancy. Solids transport includes solids motion due to diffusion, settling, advection, and shear. Comparison of simulated and experimental results show good agreement in the suspended regime, and in capturing the bifurcation rate. While the model captured well the distribution of solids in the settling regime, the model was incapable of capturing the high torque values seen in experiments with vanishing mixer rotation rate.« less

Formulation and validation of a computational model for a dilute biomass slurry undergoing rotational mixing

DOE PAGES

Sprague, Michael A.; Stickel, Jonathan J.; Sitaraman, Hariswaran; ...

2018-02-17

In this paper we develop a computational model for the mixing and transport of a dilute biomass slurry. The objective was to create a sufficiently simple and efficient model for biomass transport that can be coupled with reaction models for the study of conversion of cellulosic biomass into fermentable sugars. Our target system is 5%-by-mass ..alpha..-cellulose, which is our proxy for more complex lignocellulosic biomass. In the authors' previous work, an experimental investigation with ..alpha..-cellulose under two vane-mixer configurations showed a bifurcation between a settling regime, for which settling effects dominate, and a suspended regime, for which solids are mostlymore » suspended. Here, a mixed-fluid model was chosen, for which the model for the mixture-velocity field is the incompressible Navier-Stokes equations under the Boussinesq approximation for buoyancy. Solids transport includes solids motion due to diffusion, settling, advection, and shear. Comparison of simulated and experimental results show good agreement in the suspended regime, and in capturing the bifurcation rate. While the model captured well the distribution of solids in the settling regime, the model was incapable of capturing the high torque values seen in experiments with vanishing mixer rotation rate.« less

Solid rocket booster thermal radiation model, volume 1

NASA Technical Reports Server (NTRS)

Watson, G. H.; Lee, A. L.

1976-01-01

A solid rocket booster (SRB) thermal radiation model, capable of defining the influence of the plume flowfield structure on the magnitude and distribution of thermal radiation leaving the plume, was prepared and documented. Radiant heating rates may be calculated for a single SRB plume or for the dual SRB plumes astride the space shuttle. The plumes may be gimbaled in the yaw and pitch planes. Space shuttle surface geometries are simulated with combinations of quadric surfaces. The effect of surface shading is included. The computer program also has the capability to calculate view factors between the SRB plumes and space shuttle surfaces as well as surface-to-surface view factors.

Numerical simulations of stick-slip in fluid saturated granular fault gouge

NASA Astrophysics Data System (ADS)

Dorostkar, O.; Johnson, P. A.; Guyer, R. A.; Marone, C.; Carmeliet, J.

2016-12-01

Fluids play a key role in determining the frictional strength and stability of faults. For example, fluid flow and fluid-solid interaction in fault gouge can trigger seismicity, alter earthquake nucleation properties and cause fault zone weakening. We present results of 3D numerical simulations of stick-slip behavior in dry and saturated granular fault gouge. In the saturated case, the gouge is fully saturated and drainage is possible through the boundaries. We model the solid phase (particles) with the discrete element method (DEM) while the fluid is described by the Navier-Stokes equations and solved by computational fluid dynamics (CFD). In our model, granular gouge is sheared between two rough plates under boundary conditions of constant normal stress and constant shearing velocity at the layer boundaries. A phase-space study including shearing velocity and normal stress is taken to identify the conditions for stick-slip regime. We analyzed slip events for dry and saturated cases to determine shear stress drop, released kinetic energy and compaction. The presence of fluid tends to cause larger slip events. We observe a close correlation between the kinetic energy of the particles and of the fluid. In short, during slip, fluid flow induced by the failure and compaction of the granular system, mobilizes the particles, which increases their kinetic energy, leading to greater slip. We further observe that the solid-fluid interaction forces are equal or larger than the solid-solid interaction forces during the slip event, indicating the important influence of the fluid on the granular system. Our simulations can explain the behaviors observed in experimental studies and we are working to apply our results to tectonic faults.

Atmospheric cloud physics thermal systems analysis

NASA Technical Reports Server (NTRS)

1977-01-01

Engineering analyses performed on the Atmospheric Cloud Physics (ACPL) Science Simulator expansion chamber and associated thermal control/conditioning system are reported. Analyses were made to develop a verified thermal model and to perform parametric thermal investigations to evaluate systems performance characteristics. Thermal network representations of solid components and the complete fluid conditioning system were solved simultaneously using the Systems Improved Numerical Differencing Analyzer (SINDA) computer program.

Computer Simulations of Polytetrafluoroethylene in the Solid State

NASA Astrophysics Data System (ADS)

Holt, D. B.; Farmer, B. L.; Eby, R. K.; Macturk, K. S.

1996-03-01

Force field parameters (Set I) for fluoropolymers were previously derived from MOPAC AM1 semiempirical data on model molecules. A second set (Set II) was derived from the AM1 results augmented by ab initio calculations. Both sets yield reasonable helical and phase II packing structures for polytetrafluoroethylene (PTFE) chains. However, Set I and Set II differ in the strength of van der Waals interactions, with Set II having deeper potential wells (order of magnitude). To differentiate which parameter set provides a better description of PTFE behavior, molecular dynamics simulations have been performed with Biosym Discover on clusters of PTFE chains which begin in a phase II packing environment. Added to the model are artificial constraints which allow the simulation of thermal expansion without having to define periodic boundary conditions for each specific temperature of interest. The preliminary dynamics simulations indicate that the intra- and intermolecular interactions provided by Set I are too weak. The degree of helical disorder and chain motion are high even at temperatures well below the phase II-phase IV transition temperature (19 C). Set II appears to yield a better description of PTFE in the solid state.

Hemodynamics model of fluid–solid interaction in internal carotid artery aneurysms

PubMed Central

Fu-Yu, Wang; Lei, Liu; Xiao-Jun, Zhang; Hai-Yue, Ju

2010-01-01

The objective of this study is to present a relatively simple method to reconstruct cerebral aneurysms as 3D numerical grids. The method accurately duplicates the geometry to provide computer simulations of the blood flow. Initial images were obtained by using CT angiography and 3D digital subtraction angiography in DICOM format. The image was processed by using MIMICS software, and the 3D fluid model (blood flow) and 3D solid model (wall) were generated. The subsequent output was exported to the ANSYS workbench software to generate the volumetric mesh for further hemodynamic study. The fluid model was defined and simulated in CFX software while the solid model was calculated in ANSYS software. The force data calculated firstly in the CFX software were transferred to the ANSYS software, and after receiving the force data, total mesh displacement data were calculated in the ANSYS software. Then, the mesh displacement data were transferred back to the CFX software. The data exchange was processed in workbench software. The results of simulation could be visualized in CFX-post. Two examples of grid reconstruction and blood flow simulation for patients with internal carotid artery aneurysms were presented. The wall shear stress, wall total pressure, and von Mises stress could be visualized. This method seems to be relatively simple and suitable for direct use by neurosurgeons or neuroradiologists, and maybe a practical tool for planning treatment and follow-up of patients after neurosurgical or endovascular interventions with 3D angiography. PMID:20812022

Hemodynamics model of fluid-solid interaction in internal carotid artery aneurysms.

PubMed

Bai-Nan, Xu; Fu-Yu, Wang; Lei, Liu; Xiao-Jun, Zhang; Hai-Yue, Ju

2011-01-01

The objective of this study is to present a relatively simple method to reconstruct cerebral aneurysms as 3D numerical grids. The method accurately duplicates the geometry to provide computer simulations of the blood flow. Initial images were obtained by using CT angiography and 3D digital subtraction angiography in DICOM format. The image was processed by using MIMICS software, and the 3D fluid model (blood flow) and 3D solid model (wall) were generated. The subsequent output was exported to the ANSYS workbench software to generate the volumetric mesh for further hemodynamic study. The fluid model was defined and simulated in CFX software while the solid model was calculated in ANSYS software. The force data calculated firstly in the CFX software were transferred to the ANSYS software, and after receiving the force data, total mesh displacement data were calculated in the ANSYS software. Then, the mesh displacement data were transferred back to the CFX software. The data exchange was processed in workbench software. The results of simulation could be visualized in CFX-post. Two examples of grid reconstruction and blood flow simulation for patients with internal carotid artery aneurysms were presented. The wall shear stress, wall total pressure, and von Mises stress could be visualized. This method seems to be relatively simple and suitable for direct use by neurosurgeons or neuroradiologists, and maybe a practical tool for planning treatment and follow-up of patients after neurosurgical or endovascular interventions with 3D angiography.

Simulation and understanding of atomic and molecular quantum crystals

NASA Astrophysics Data System (ADS)

Cazorla, Claudio; Boronat, Jordi

2017-07-01

Quantum crystals abound in the whole range of solid-state species. Below a certain threshold temperature the physical behavior of rare gases (He 4 and Ne), molecular solids (H2 and CH4 ), and some ionic (LiH), covalent (graphite), and metallic (Li) crystals can be explained only in terms of quantum nuclear effects (QNE). A detailed comprehension of the nature of quantum solids is critical for achieving progress in a number of fundamental and applied scientific fields such as planetary sciences, hydrogen storage, nuclear energy, quantum computing, and nanoelectronics. This review describes the current physical understanding of quantum crystals formed by atoms and small molecules, as well as the wide palette of simulation techniques that are used to investigate them. Relevant aspects in these materials such as phase transformations, structural properties, elasticity, crystalline defects, and the effects of reduced dimensionality are discussed thoroughly. An introduction to quantum Monte Carlo techniques, which in the present context are the simulation methods of choice, and other quantum simulation approaches (e.g., path-integral molecular dynamics and quantum thermal baths) is provided. The overarching objective of this article is twofold: first, to clarify in which crystals and physical situations the disregard of QNE may incur in important bias and erroneous interpretations. And second, to promote the study and appreciation of QNE, a topic that traditionally has been treated in the context of condensed matter physics, within the broad and interdisciplinary areas of materials science.

Simulation of Hanford Tank 241-C-106 Waste Release into Tank 241-Y-102

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

KP Recknagle; Y Onishi

Waste stored in Hdord single-shell Tank 241-C-106 will be sluiced with a supernatant liquid from doubIe-shell Tank 241 -AY- 102 (AY-1 02) at the U.S. Department of Energy's Har@ord Site in Eastern Washington. The resulting slurry, containing up to 30 wtYo solids, will then be transferred to Tank AY-102. During the sluicing process, it is important to know the mass of the solids being transferred into AY- 102. One of the primary instruments used to measure solids transfer is an E+ densitometer located near the periphery of the tank at riser 15S. This study was undert.dcen to assess how wellmore » a densitometer measurement could represent the total mass of soiids transferred if a uniform lateral distribution was assumed. The study evaluated the C-1 06 slurry mixing and accumulation in Tank AY- 102 for the following five cases: Case 1: 3 wt'%0 slurry in 6.4-m AY-102 waste Case 2: 3 w-t% slurry in 4.3-m AY-102 waste Case 3: 30 wtYo slurry in 6.4-m AY-102 waste Case 4: 30 wt% slurry in 4.3-m AY-102 waste Case 5: 30 wt% slurry in 5. O-m AY-102 waste. The tirne-dependent, three-dimensional, TEMPEST computer code was used to simulate solid deposition and accumulation during the injection of the C-106 slurry into AY-102 through four injection nozzles. The TEMPEST computer code was applied previously to other Hanford tanks, AP-102, SY-102, AZ-101, SY-101, AY-102, and C-106, to model tank waste mixing with rotating pump jets, gas rollover events, waste transfer from one tank to another, and pump-out retrieval of the sluiced waste. The model results indicate that the solid depth accumulated at the densitometer is within 5% of the average depth accumulation. Thus the reading of the densitometer is expected to represent the total mass of the transferred solids reasonably well.« less

Coulomb interactions in charged fluids.

PubMed

Vernizzi, Graziano; Guerrero-García, Guillermo Iván; de la Cruz, Monica Olvera

2011-07-01

The use of Ewald summation schemes for calculating long-range Coulomb interactions, originally applied to ionic crystalline solids, is a very common practice in molecular simulations of charged fluids at present. Such a choice imposes an artificial periodicity which is generally absent in the liquid state. In this paper we propose a simple analytical O(N(2)) method which is based on Gauss's law for computing exactly the Coulomb interaction between charged particles in a simulation box, when it is averaged over all possible orientations of a surrounding infinite lattice. This method mitigates the periodicity typical of crystalline systems and it is suitable for numerical studies of ionic liquids, charged molecular fluids, and colloidal systems with Monte Carlo and molecular dynamics simulations.

Data communication network at the ASRM facility

NASA Technical Reports Server (NTRS)

Moorhead, Robert J., II; Smith, Wayne D.; Nirgudkar, Ravi; Zhu, Zhifan; Robinson, Walter

1993-01-01

The main objective of the report is to present the overall communication network structure for the Advanced Solid Rocket Motor (ASRM) facility being built at Yellow Creek near Iuka, Mississippi. This report is compiled using information received from NASA/MSFC, LMSC, AAD, and RUST Inc. As per the information gathered, the overall network structure will have one logical FDDI ring acting as a backbone for the whole complex. The buildings will be grouped into two categories viz. manufacturing critical and manufacturing non-critical. The manufacturing critical buildings will be connected via FDDI to the Operational Information System (OIS) in the main computing center in B 1000. The manufacturing non-critical buildings will be connected by 10BASE-FL to the Business Information System (BIS) in the main computing center. The workcells will be connected to the Area Supervisory Computers (ASCs) through the nearest manufacturing critical hub and one of the OIS hubs. The network structure described in this report will be the basis for simulations to be carried out next year. The Comdisco's Block Oriented Network Simulator (BONeS) will be used for the network simulation. The main aim of the simulations will be to evaluate the loading of the OIS, the BIS, the ASCs, and the network links by the traffic generated by the workstations and workcells throughout the site.

Data communication network at the ASRM facility

NASA Astrophysics Data System (ADS)

Moorhead, Robert J., II; Smith, Wayne D.; Nirgudkar, Ravi; Zhu, Zhifan; Robinson, Walter

1993-02-01

The main objective of the report is to present the overall communication network structure for the Advanced Solid Rocket Motor (ASRM) facility being built at Yellow Creek near Iuka, Mississippi. This report is compiled using information received from NASA/MSFC, LMSC, AAD, and RUST Inc. As per the information gathered, the overall network structure will have one logical FDDI ring acting as a backbone for the whole complex. The buildings will be grouped into two categories viz. manufacturing critical and manufacturing non-critical. The manufacturing critical buildings will be connected via FDDI to the Operational Information System (OIS) in the main computing center in B 1000. The manufacturing non-critical buildings will be connected by 10BASE-FL to the Business Information System (BIS) in the main computing center. The workcells will be connected to the Area Supervisory Computers (ASCs) through the nearest manufacturing critical hub and one of the OIS hubs. The network structure described in this report will be the basis for simulations to be carried out next year. The Comdisco's Block Oriented Network Simulator (BONeS) will be used for the network simulation. The main aim of the simulations will be to evaluate the loading of the OIS, the BIS, the ASCs, and the network links by the traffic generated by the workstations and workcells throughout the site.

Computer simulation and experimental self-assembly of irradiated glycine amino acid under magnetic fields: Its possible significance in prebiotic chemistry.

PubMed

Heredia, Alejandro; Colín-García, María; Puig, Teresa Pi I; Alba-Aldave, Leticia; Meléndez, Adriana; Cruz-Castañeda, Jorge A; Basiuk, Vladimir A; Ramos-Bernal, Sergio; Mendoza, Alicia Negrón

2017-12-01

Ionizing radiation may have played a relevant role in chemical reactions for prebiotic biomolecule formation on ancient Earth. Environmental conditions such as the presence of water and magnetic fields were possibly relevant in the formation of organic compounds such as amino acids. ATR-FTIR, Raman, EPR and X-ray spectroscopies provide valuable information about molecular organization of different glycine polymorphs under static magnetic fields. γ-glycine polymorph formation increases in irradiated samples interacting with static magnetic fields. The increase in γ-glycine polymorph agrees with the computer simulations. The AM1 semi-empirical simulations show a change in the catalyst behavior and dipole moment values in α and γ-glycine interaction with the static magnetic field. The simulated crystal lattice energy in α-glycine is also affected by the free radicals under the magnetic field, which decreases its stability. Therefore, solid α and γ-glycine containing free radicals under static magnetic fields might have affected the prebiotic scenario on ancient Earth by causing the oligomerization of glycine in prebiotic reactions. Copyright © 2017 Elsevier B.V. All rights reserved.

Extrusion Process by Finite Volume Method Using OpenFoam Software

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

Matos Martins, Marcelo; Tonini Button, Sergio; Divo Bressan, Jose

The computational codes are very important tools to solve engineering problems. In the analysis of metal forming process, such as extrusion, this is not different because the computational codes allow analyzing the process with reduced cost. Traditionally, the Finite Element Method is used to solve solid mechanic problems, however, the Finite Volume Method (FVM) have been gaining force in this field of applications. This paper presents the velocity field and friction coefficient variation results, obtained by numerical simulation using the OpenFoam Software and the FVM to solve an aluminum direct cold extrusion process.

Utilization of parallel processing in solving the inviscid form of the average-passage equation system for multistage turbomachinery

NASA Technical Reports Server (NTRS)

Mulac, Richard A.; Celestina, Mark L.; Adamczyk, John J.; Misegades, Kent P.; Dawson, Jef M.

1987-01-01

A procedure is outlined which utilizes parallel processing to solve the inviscid form of the average-passage equation system for multistage turbomachinery along with a description of its implementation in a FORTRAN computer code, MSTAGE. A scheme to reduce the central memory requirements of the program is also detailed. Both the multitasking and I/O routines referred to are specific to the Cray X-MP line of computers and its associated SSD (Solid-State Disk). Results are presented for a simulation of a two-stage rocket engine fuel pump turbine.

Simulating land-use changes and stormwater-detention basins and evaluating their effect on peak streamflows and stream-water quality in Irondequoit Creek basin, New York—A user's manual for HSPF and GenScn

USGS Publications Warehouse

Coon, William F.

2003-01-01

A computer model of hydrologic and water-quality processes of the Irondequoit Creek basin in Monroe and Ontario Counties, N.Y., was developed during 2000-02 to enable water-resources managers to simulate the effects of future development and stormwater-detention basins on peak flows and water quality of Irondequoit Creek and its tributaries. The model was developed with the program Hydrological Simulation Program-Fortran (HSPF) such that proposed or hypothetical land-use changes and instream stormwater-detention basins could be simulated, and their effects on peak flows and loads of total suspended solids, total phosphorus, ammonia-plus-organic nitrogen, and nitrate-plus-nitrite nitrogen could be analyzed, through an interactive computer program known as Generation and Analysis of Model Simulation Scenarios for Watersheds (GenScn). This report is a user's manual written to guide the Irondequoit Creek Watershed Collaborative in (1) the creation of land-use and flow-detention scenarios for simulation by the HSPF model, and (2) the use of GenScn to analyze the results of these simulations. These analyses can, in turn, aid the group in making basin-wide water-resources-management decisions.

Integrated rheology model: Explosive Composition B-3

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

Davis, Stephen M.; Zerkle, David K.; Smilowitz, Laura B.

Composition B-3 (Comp B-3) is a high explosive formulation composed of 60/40wt% RDX (1,3,5-trinitroperhydro-1,3,5-triazine) /TNT (2,4,6 trinitrotoluene). Above approximately 78°C this formulation partially melts to form a multiphase system with solid RDX particles in a molten TNT matrix. This multiphase system presents a number of phenomena that influence its apparent viscosity. In an earlier study explosive Composition B-3 (Comp B-3, 60/40wt% RDX/TNT) was examined for evidence of yield stress using a non-isothermal falling ball viscometer and a yield stress model was proposed in this paper. An integrated viscosity model suitable for use in computational fluid dynamics (CFD) simulations is developedmore » to capture the transition from a heterogeneous solid to a Bingham viscoplastic fluid. This viscosity model is used to simulate the motion of imbedded spheres falling through molten Comp B-3. Finally, comparison of the simulations to physical tests show agreement between the positions predicted by the model and the measured locations of the spheres as a function of temperature between 90C and 165C.« less

On the feeding zone of planetesimal formation by the streaming instability

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

Yang, Chao-Chin; Johansen, Anders, E-mail: ccyang@astro.lu.se, E-mail: anders@astro.lu.se

2014-09-10

The streaming instability is a promising mechanism to overcome the barriers in direct dust growth and lead to the formation of planetesimals. Most previous studies of the streaming instability, however, were focused on a local region of a protoplanetary disk with a limited simulation domain such that only one filamentary concentration of solids has been observed. The characteristic separation between filaments is therefore not known. To address this, we conduct the largest-scale simulations of the streaming instability to date, with computational domains up to 1.6 gas scale heights both horizontally and vertically. The large dynamical range allows the effect ofmore » vertical gas stratification to become prominent. We observe more frequent merging and splitting of filaments in simulation boxes of high vertical extent. We find multiple filamentary concentrations of solids with an average separation of about 0.2 local gas scale heights, much higher than the most unstable wavelength from linear stability analysis. This measures the characteristic separation of planetesimal forming events driven by the streaming instability and thus the initial feeding zone of planetesimals.« less

Numerical Model of Flame Spread Over Solids in Microgravity: A Supplementary Tool for Designing a Space Experiment

NASA Technical Reports Server (NTRS)

Shih, Hsin-Yi; Tien, James S.; Ferkul, Paul (Technical Monitor)

2001-01-01

The recently developed numerical model of concurrent-flow flame spread over thin solids has been used as a simulation tool to help the designs of a space experiment. The two-dimensional and three-dimensional, steady form of the compressible Navier-Stokes equations with chemical reactions are solved. With the coupled multi-dimensional solver of the radiative heat transfer, the model is capable of answering a number of questions regarding the experiment concept and the hardware designs. In this paper, the capabilities of the numerical model are demonstrated by providing the guidance for several experimental designing issues. The test matrix and operating conditions of the experiment are estimated through the modeling results. The three-dimensional calculations are made to simulate the flame-spreading experiment with realistic hardware configuration. The computed detailed flame structures provide the insight to the data collection. In addition, the heating load and the requirements of the product exhaust cleanup for the flow tunnel are estimated with the model. We anticipate that using this simulation tool will enable a more efficient and successful space experiment to be conducted.

Integrated rheology model: Explosive Composition B-3

DOE PAGES

Davis, Stephen M.; Zerkle, David K.; Smilowitz, Laura B.; ...

2018-03-20

Composition B-3 (Comp B-3) is a high explosive formulation composed of 60/40wt% RDX (1,3,5-trinitroperhydro-1,3,5-triazine) /TNT (2,4,6 trinitrotoluene). Above approximately 78°C this formulation partially melts to form a multiphase system with solid RDX particles in a molten TNT matrix. This multiphase system presents a number of phenomena that influence its apparent viscosity. In an earlier study explosive Composition B-3 (Comp B-3, 60/40wt% RDX/TNT) was examined for evidence of yield stress using a non-isothermal falling ball viscometer and a yield stress model was proposed in this paper. An integrated viscosity model suitable for use in computational fluid dynamics (CFD) simulations is developedmore » to capture the transition from a heterogeneous solid to a Bingham viscoplastic fluid. This viscosity model is used to simulate the motion of imbedded spheres falling through molten Comp B-3. Finally, comparison of the simulations to physical tests show agreement between the positions predicted by the model and the measured locations of the spheres as a function of temperature between 90C and 165C.« less

Simulation Protocol for Prediction of a Solid-Electrolyte Interphase on the Silicon-based Anodes of a Lithium-Ion Battery: ReaxFF Reactive Force Field.

PubMed

Yun, Kang-Seop; Pai, Sung Jin; Yeo, Byung Chul; Lee, Kwang-Ryeol; Kim, Sun-Jae; Han, Sang Soo

2017-07-06

We propose the ReaxFF reactive force field as a simulation protocol for predicting the evolution of solid-electrolyte interphase (SEI) components such as gases (C 2 H 4 , CO, CO 2 , CH 4 , and C 2 H 6 ), and inorganic (Li 2 CO 3 , Li 2 O, and LiF) and organic (ROLi and ROCO 2 Li: R = -CH 3 or -C 2 H 5 ) products that are generated by the chemical reactions between the anodes and liquid electrolytes. ReaxFF was developed from ab initio results, and a molecular dynamics simulation with ReaxFF realized the prediction of SEI formation under real experimental conditions and with a reasonable computational cost. We report the effects on SEI formation of different kinds of Si anodes (pristine Si and SiO x ), of the different types and compositions of various carbonate electrolytes, and of the additives. From the results, we expect that ReaxFF will be very useful for the development of novel electrolytes or additives and for further advances in Li-ion battery technology.

Computational materials design of crystalline solids.

PubMed

Butler, Keith T; Frost, Jarvist M; Skelton, Jonathan M; Svane, Katrine L; Walsh, Aron

2016-11-07

The modelling of materials properties and processes from first principles is becoming sufficiently accurate as to facilitate the design and testing of new systems in silico. Computational materials science is both valuable and increasingly necessary for developing novel functional materials and composites that meet the requirements of next-generation technology. A range of simulation techniques are being developed and applied to problems related to materials for energy generation, storage and conversion including solar cells, nuclear reactors, batteries, fuel cells, and catalytic systems. Such techniques may combine crystal-structure prediction (global optimisation), data mining (materials informatics) and high-throughput screening with elements of machine learning. We explore the development process associated with computational materials design, from setting the requirements and descriptors to the development and testing of new materials. As a case study, we critically review progress in the fields of thermoelectrics and photovoltaics, including the simulation of lattice thermal conductivity and the search for Pb-free hybrid halide perovskites. Finally, a number of universal chemical-design principles are advanced.

Design of Bioprosthetic Aortic Valves using biaxial test data.

PubMed

Dabiri, Y; Paulson, K; Tyberg, J; Ronsky, J; Ali, I; Di Martino, E; Narine, K

2015-01-01

Bioprosthetic Aortic Valves (BAVs) do not have the serious limitations of mechanical aortic valves in terms of thrombosis. However, the lifetime of BAVs is too short, often requiring repeated surgeries. The lifetime of BAVs might be improved by using computer simulations of the structural behavior of the leaflets. The goal of this study was to develop a numerical model applicable to the optimization of durability of BAVs. The constitutive equations were derived using biaxial tensile tests. Using a Fung model, stress and strain data were computed from biaxial test data. SolidWorks was used to develop the geometry of the leaflets, and ABAQUS finite element software package was used for finite element calculations. Results showed the model is consistent with experimental observations. Reaction forces computed by the model corresponded with experimental measurements when the biaxial test was simulated. As well, the location of maximum stresses corresponded to the locations of frequent tearing of BAV leaflets. Results suggest that BAV design can be optimized with respect to durability.

Modern Physics Simulations

NASA Astrophysics Data System (ADS)

Brandt, Douglas; Hiller, John R.; Moloney, Michael J.

1995-10-01

The Consortium for Upper Level Physics Software (CUPS) has developed a comprehensive series of Nine Book/Software packages that Wiley will publish in FY `95 and `96. CUPS is an international group of 27 physicists, all with extensive backgrounds in the research, teaching, and development of instructional software. The project is being supported by the National Science Foundation (PHY-9014548), and it has received other support from the IBM Corp., Apple Computer Corp., and George Mason University. The Simulations being developed are: Astrophysics, Classical Mechanics, Electricity & Magnetism, Modern Physics, Nuclear and Particle Physics, Quantum Mechanics, Solid State, Thermal and Statistical, and Wave and Optics.

Advanced Multi-phase Flow CFD Model Development for Solid Rocket Motor Flowfield Analysis

NASA Technical Reports Server (NTRS)

Liaw, Paul; Chen, Yen-Sen

1995-01-01

A Navier-Stokes code, finite difference Navier-Stokes (FDNS), is used to analyze the complicated internal flowfield of the SRM (solid rocket motor) to explore the impacts due to the effects of chemical reaction, particle dynamics, and slag accumulation on the solid rocket motor (SRM). The particulate multi-phase flowfield with chemical reaction, particle evaporation, combustion, breakup, and agglomeration models are included in present study to obtain a better understanding of the SRM design. Finite rate chemistry model is applied to simulate the chemical reaction effects. Hermsen correlation model is used for the combustion simulation. The evaporation model introduced by Spalding is utilized to include the heat transfer from the particulate phase to the gase phase due to the evaporation of the particles. A correlation of the minimum particle size for breakup expressed in terms of the Al/Al2O3 surface tension and shear force was employed to simulate the breakup of particles. It is assumed that the breakup occurs when the Weber number exceeds 6. A simple L agglomeration model is used to investigate the particle agglomeration. However, due to the large computer memory requirements for the agglomeration model, only 2D cases are tested with the agglomeration model. The VOF (Volume of Fluid) method is employed to simulate the slag buildup in the aft-end cavity of the redesigned solid rocket motor (RSRM). Monte Carlo method is employed to calculate the turbulent dispersion effect of the particles. The flowfield analysis obtained using the FDNS code in the present research with finite rate chemical reaction, particle evaporation, combustion, breakup, agglomeration, and VOG models will provide a design guide for the potential improvement of the SRM including the use of materials and the shape of nozzle geometry such that a better performance of the SRM can be achieved. The simulation of the slag buildup in the aft-end cavity can assist the designer to improve the design of the RSRM geometry.

Numerical Simulation of Electrical Properties of Carbonate Reservoir Rocks Using µCT Images

NASA Astrophysics Data System (ADS)

Colgin, J.; Niu, Q.; Zhang, C.; Zhang, F.

2017-12-01

Digital rock physics involves the modern microscopic imaging of geomaterials, digitalization of the microstructure, and numerical simulation of physical properties of rocks. This physics-based approach can give important insight into understanding properties of reservoir rocks, and help reveal the link between intrinsic rock properties and macroscopic geophysical responses. The focus of this study is the simulation of the complex conductivity of carbonate reservoir rocks using reconstructed 3D rock structures from high-resolution X-ray micro computed tomography (µCT). Carbonate core samples with varying lithofacies and pore structures from the Cambro-Ordovician Arbuckle Group and the Upper Pennsylvanian Lansing-Kansas City Group in Kansas are used in this study. The wide variations in pore geometry and connectivity of these samples were imaged using µCT. A two-phase segmentation method was used to reconstruct a digital rock of solid particles and pores. We then calculate the effective electrical conductivity of the digital rock volume using a pore-scale numerical approach. The complex conductivity of geomaterials is influenced by the electrical properties and geometry of each phase, i.e., the solid and fluid phases. In addition, the electrical double layer that forms between the solid and fluid phases can also affect the effective conductivity of the material. In the numerical modeling, the influence of the electrical double layer is quantified by a complex surface conductance and converted to an apparent volumetric complex conductivity of either solid particles or pore fluid. The effective complex conductivity resulting from numerical simulations based on µCT images will be compared to results from laboratory experiments on equivalent rock samples. The imaging and digital segmentation method, assumptions in the numerical simulation, and trends as compared to laboratory results will be discussed. This study will help us understand how microscale physics affects macroscale electrical conductivity in porous media.

Modelling of flow processes of the structured two-phase disperse systems (solid phase-liquid medium).

PubMed

Uriev, N B; Kuchin, I V

2007-10-31

A review of the basic theories and models of shear flow of suspensions is presented and the results of modeling of structured suspensions under flow conditions. The physical backgrounds and conditions of macroscopic discontinuity in the behaviour of high-concentrated systems are analyzed. The use of surfactants and imposed vibration for regulation of rheological properties of suspensions are considered. A review of the recent approaches and methods of computer simulation of concentrated suspensions is undertaken and results of computer simulation of suspensions are presented. Formation and destruction of the structure of suspension under static and dynamic conditions (including imposed combined shear and orthogonal oscillations) are discussed. The influence of interaction of particles as well as of some parameters characterizing a type and intensity of external perturbations on suspensions behavior is demonstrated.

Pececillo

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

Carlson, Neil; Jibben, Zechariah; Brady, Peter

2017-06-28

Pececillo is a proxy-app for the open source Truchas metal processing code (LA-CC-15-097). It implements many of the physics models used in Truchas: free-surface, incompressible Navier-Stokes fluid dynamics (e.g., water waves); heat transport, material phase change, view factor thermal radiation; species advection-diffusion; quasi-static, elastic/plastic solid mechanics with contact; electomagnetics (Maxwell's equations). The models are simplified versions that retain the fundamental computational complexity of the Truchas models while omitting many non-essential features and modeling capabilities. The purpose is to expose Truchas algorithms in a greatly simplified context where computer science problems related to parallel performance on advanced architectures can be moremore » easily investigated. While Pececillo is capable of performing simulations representative of typical Truchas metal casting, welding, and additive manufacturing simulations, it lacks many of the modeling capabilites needed for real applications.« less

Unsteady numerical analysis of solid-liquid two-phase flow in stirred tank with double helical ribbon impeller

NASA Astrophysics Data System (ADS)

Bai, He; Chen, Xiangshan; Zhao, Guangyu; Xiao, Chenglei; Li, Chen; Zhong, Cheng; Chen, Yu

2017-08-01

In order to enhance the mixing process of soil contaminated by oil and water, one kind of double helical ribbon (DHR) impeller was developed. In this study, the unsteady simulation analysis of solid-liquid two-phase flow in stirring tank with DHR impeller was conducted by the the computational fluid dynamics and the multi-reference frame (MRF) method. It was found that at 0-3.0 s stage, the rate of liquid was greater than the rate of solid particles, while the power consumption was 5-6 times more than the smooth operation. The rates of the liquid and the solid particles were almost the same, and the required power was 32 KW at t > 3.0 s. The flow of the solid particles in the tank was a typical axial circle flow, and the dispersed sequence of the solid that was accumulated at the bottom of the tank was: the bottom loop region, the annular region near the wall of the groove and finally the area near axial center. The results show that the DHR impeller was suitable for the mixing of liquid-solid two-phase.

Aeroacoustic simulation of a linear cascade by a prefactored compact scheme

NASA Astrophysics Data System (ADS)

Ghillani, Pietro

This work documents the development of a three-dimensional high-order prefactored compact finite-difference solver for computational aeroacoustics (CAA) based on the inviscid Euler equations. This time explicit scheme is applied to representative problems of sound generation by flow interacting with solid boundaries. Four aeroacoustic problems are explored and the results validated against available reference analytical solution. Selected mesh convergence studies are conducted to determine the effective order of accuracy of the complete scheme. The first test case simulates the noise emitted by a still cylinder in an oscillating field. It provides a simple validation for the CAA-compatible solid wall condition used in the remainder of the work. The following test cases are increasingly complex versions of the turbomachinery rotor-stator interaction problem taken from NASA CAA workshops. In all the cases the results are compared against the available literature. The numerical method features some appreciable contributions to computational aeroacoustics. A reduced data exchange technique for parallel computations is implemented, which requires the exchange of just two values for each boundary node, independently of the size of the zone overlap. A modified version of the non-reflecting buffer layer by Chen is used to allow aerodynamic perturbations at the through flow boundaries. The Giles subsonic boundary conditions are extended to three-dimensional curvilinear coordinates. These advances have enabled to resolve the aerodynamic noise generation and near-field propagation on a representative cascade geometry with a time-marching scheme, with accuracy similar to spectral methods..

Development and parallelization of a direct numerical simulation to study the formation and transport of nanoparticle clusters in a viscous fluid

NASA Astrophysics Data System (ADS)

Sloan, Gregory James

The direct numerical simulation (DNS) offers the most accurate approach to modeling the behavior of a physical system, but carries an enormous computation cost. There exists a need for an accurate DNS to model the coupled solid-fluid system seen in targeted drug delivery (TDD), nanofluid thermal energy storage (TES), as well as other fields where experiments are necessary, but experiment design may be costly. A parallel DNS can greatly reduce the large computation times required, while providing the same results and functionality of the serial counterpart. A D2Q9 lattice Boltzmann method approach was implemented to solve the fluid phase. The use of domain decomposition with message passing interface (MPI) parallelism resulted in an algorithm that exhibits super-linear scaling in testing, which may be attributed to the caching effect. Decreased performance on a per-node basis for a fixed number of processes confirms this observation. A multiscale approach was implemented to model the behavior of nanoparticles submerged in a viscous fluid, and used to examine the mechanisms that promote or inhibit clustering. Parallelization of this model using a masterworker algorithm with MPI gives less-than-linear speedup for a fixed number of particles and varying number of processes. This is due to the inherent inefficiency of the master-worker approach. Lastly, these separate simulations are combined, and two-way coupling is implemented between the solid and fluid.

A variational multiscale method for particle-cloud tracking in turbomachinery flows

NASA Astrophysics Data System (ADS)

Corsini, A.; Rispoli, F.; Sheard, A. G.; Takizawa, K.; Tezduyar, T. E.; Venturini, P.

2014-11-01

We present a computational method for simulation of particle-laden flows in turbomachinery. The method is based on a stabilized finite element fluid mechanics formulation and a finite element particle-cloud tracking method. We focus on induced-draft fans used in process industries to extract exhaust gases in the form of a two-phase fluid with a dispersed solid phase. The particle-laden flow causes material wear on the fan blades, degrading their aerodynamic performance, and therefore accurate simulation of the flow would be essential in reliable computational turbomachinery analysis and design. The turbulent-flow nature of the problem is dealt with a Reynolds-Averaged Navier-Stokes model and Streamline-Upwind/Petrov-Galerkin/Pressure-Stabilizing/Petrov-Galerkin stabilization, the particle-cloud trajectories are calculated based on the flow field and closure models for the turbulence-particle interaction, and one-way dependence is assumed between the flow field and particle dynamics. We propose a closure model utilizing the scale separation feature of the variational multiscale method, and compare that to the closure utilizing the eddy viscosity model. We present computations for axial- and centrifugal-fan configurations, and compare the computed data to those obtained from experiments, analytical approaches, and other computational methods.

Shock simulations of a single-site coarse-grain RDX model using the dissipative particle dynamics method with reactivity

NASA Astrophysics Data System (ADS)

Sellers, Michael S.; Lísal, Martin; Schweigert, Igor; Larentzos, James P.; Brennan, John K.

2017-01-01

In discrete particle simulations, when an atomistic model is coarse-grained, a tradeoff is made: a boost in computational speed for a reduction in accuracy. The Dissipative Particle Dynamics (DPD) methods help to recover lost accuracy of the viscous and thermal properties, while giving back a relatively small amount of computational speed. Since its initial development for polymers, one of the most notable extensions of DPD has been the introduction of chemical reactivity, called DPD-RX. In 2007, Maillet, Soulard, and Stoltz introduced implicit chemical reactivity in DPD through the concept of particle reactors and simulated the decomposition of liquid nitromethane. We present an extended and generalized version of the DPD-RX method, and have applied it to solid hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX). Demonstration simulations of reacting RDX are performed under shock conditions using a recently developed single-site coarse-grain model and a reduced RDX decomposition mechanism. A description of the methods used to simulate RDX and its transition to hot product gases within DPD-RX is presented. Additionally, we discuss several examples of the effect of shock speed and microstructure on the corresponding material chemistry.

T-dependence of the vibrational dynamics of IBP/diME-β-CD in solid state: A FT-IR spectral and quantum chemical study

NASA Astrophysics Data System (ADS)

Crupi, V.; Guella, G.; Majolino, D.; Mancini, I.; Rossi, B.; Stancanelli, R.; Venuti, V.; Verrocchio, P.; Viliani, G.

2010-05-01

Solid inclusion complex of the non-steroidal anti-inflammatory drug Ibuprofen (IBP, (2-[4-(2-methylpropyl)phenyl]-propanoic acid) with (2,6-dimethyl)-β-cyclodextrin (diME-β-CD) has been investigated by Fourier transform infrared spectroscopy in attenuated total reflectance geometry (FTIR-ATR spectroscopy) and numerical simulation. The complexation-induced changes in the FTIR-ATR spectrum of IBP have been interpreted by comparison with the theoretical vibrational wavenumbers and IR intensities of dimeric structures of IBP, derived from symmetric hydrogen bonding of the two carboxylic groups, computed by using Density Functional Theory (DFT) calculations. From temperature-dependent studies, the enthalpy change ΔH associated with the binding of IBP with diME-β-CD for 1:1 stoichiometry, in solid phase, has been estimated.

Structure, Elastic Constants and XRD Spectra of Extended Solids under High Pressure

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

Batyrev, I. G.; Coleman, S. P.; Ciezak-Jenkins, J. A.

We present results of evolutionary simulations based on density functional calculations of a potentially new type of energetic materials called extended solids: P-N and N-H. High-density structures with covalent bonds generated using variable and fixed concentration methods were analysed in terms of thermo-dynamical stability and agreement with experimental X-ray diffraction (XRD) spectra. X-ray diffraction spectra were calculated using a virtual diffraction algorithm that computes kinematic diffraction intensity in three-dimensional reciprocal space before being reduced to a two-theta line profile. Calculated XRD patterns were used to search for the structure of extended solids present at experimental pressures by optimizing data accordingmore » to experimental XRD peak position, peak intensity and theoretically calculated enthalpy. Elastic constants has been calculated for thermodynamically stable structures of P-N system.« less

Numerical study of particle deposition and scaling in dust exhaust of cyclone separator

NASA Astrophysics Data System (ADS)

Xu, W. W.; Li, Q.; Zhao, Y. L.; Wang, J. J.; Jin, Y. H.

2016-05-01

The solid particles accumulation in the dust exhaust cone area of the cyclone separator can cause the wall wear. This undoubtedly prevents the flue gas turbine from long period and safe operation. So it is important to study the mechanism how the particles deposited and scale on dust exhaust cone area of the cyclone separator. Numerical simulations of gas-solid flow field have been carried out in a single tube in the third cyclone separator. The three-dimensionally coupled computational fluid dynamic (CFD) technology and the modified Discrete Phase Model (DPM) are adopted to model the gas-solid two-phase flow. The results show that with the increase of the operating temperature and processing capacity, the particle sticking possibility near the cone area will rise. The sticking rates will decrease when the particle diameter becomes bigger.

Computer simulations of comet- and asteroidlike bodies passing through the Venusian atmosphere: Preliminary results on atmospheric and ground shock effects

NASA Technical Reports Server (NTRS)

Roddy, D.; Hatfield, D.; Hassig, P.; Rosenblatt, M.; Soderblom, L.; Dejong, E.

1992-01-01

We have completed computer simulations that model shock effects in the venusian atmosphere caused during the passage of two cometlike bodies 100 m and 1000 m in diameter and an asteroidlike body 10 km in diameter. Our objective is to examine hypervelocity-generated shock effects in the venusian atmosphere for bodies of different types and sizes in order to understand the following: (1) their deceleration and depth of penetration through the atmosphere; and (2) the onset of possible ground-surface shock effects such as splotches, craters, and ejecta formations. The three bodies were chosen to include both a range of general conditions applicable to Venus as well as three specific cases of current interest. These calculations use a new multiphase computer code (DICE-MAZ) designed by California Research & Technology for shock-dynamics simulations in complex environments. The code was tested and calibrated in large-scale explosion, cratering, and ejecta research. It treats a wide range of different multiphase conditions, including material types (vapor, melt, solid), particle-size distributions, and shock-induced dynamic changes in velocities, pressures, temperatures (internal energies), densities, and other related parameters, all of which were recorded in our calculations.

Numerical Analysis of Dusty-Gas Flows

NASA Astrophysics Data System (ADS)

Saito, T.

2002-02-01

This paper presents the development of a numerical code for simulating unsteady dusty-gas flows including shock and rarefaction waves. The numerical results obtained for a shock tube problem are used for validating the accuracy and performance of the code. The code is then extended for simulating two-dimensional problems. Since the interactions between the gas and particle phases are calculated with the operator splitting technique, we can choose numerical schemes independently for the different phases. A semi-analytical method is developed for the dust phase, while the TVD scheme of Harten and Yee is chosen for the gas phase. Throughout this study, computations are carried out on SGI Origin2000, a parallel computer with multiple of RISC based processors. The efficient use of the parallel computer system is an important issue and the code implementation on Origin2000 is also described. Flow profiles of both the gas and solid particles behind the steady shock wave are calculated by integrating the steady conservation equations. The good agreement between the pseudo-stationary solutions and those from the current numerical code validates the numerical approach and the actual coding. The pseudo-stationary shock profiles can also be used as initial conditions of unsteady multidimensional simulations.

Pulse Jet Mixing Tests With Noncohesive Solids

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

Meyer, Perry A.; Bamberger, Judith A.; Enderlin, Carl W.

2012-02-17

This report summarizes results from pulse jet mixing (PJM) tests with noncohesive solids in Newtonian liquid. The tests were conducted during FY 2007 and 2008 to support the design of mixing systems for the Hanford Waste Treatment and Immobilization Plant (WTP). Tests were conducted at three geometric scales using noncohesive simulants, and the test data were used to develop models predicting two measures of mixing performance for full-scale WTP vessels. The models predict the cloud height (the height to which solids will be lifted by the PJM action) and the critical suspension velocity (the minimum velocity needed to ensure allmore » solids are suspended off the floor, though not fully mixed). From the cloud height, the concentration of solids at the pump inlet can be estimated. The predicted critical suspension velocity for lifting all solids is not precisely the same as the mixing requirement for 'disturbing' a sufficient volume of solids, but the values will be similar and closely related. These predictive models were successfully benchmarked against larger scale tests and compared well with results from computational fluid dynamics simulations. The application of the models to assess mixing in WTP vessels is illustrated in examples for 13 distinct designs and selected operational conditions. The values selected for these examples are not final; thus, the estimates of performance should not be interpreted as final conclusions of design adequacy or inadequacy. However, this work does reveal that several vessels may require adjustments to design, operating features, or waste feed properties to ensure confidence in operation. The models described in this report will prove to be valuable engineering tools to evaluate options as designs are finalized for the WTP. Revision 1 refines data sets used for model development and summarizes models developed since the completion of Revision 0.« less

HEMP 3D: A finite difference program for calculating elastic-plastic flow, appendix B

NASA Astrophysics Data System (ADS)

Wilkins, Mark L.

1993-05-01

The HEMP 3D program can be used to solve problems in solid mechanics involving dynamic plasticity and time dependent material behavior and problems in gas dynamics. The equations of motion, the conservation equations, and the constitutive relations listed below are solved by finite difference methods following the format of the HEMP computer simulation program formulated in two space dimensions and time.

Discrete Model for the Structure and Strength of Cementitious Materials

NASA Astrophysics Data System (ADS)

Balopoulos, Victor D.; Archontas, Nikolaos; Pantazopoulou, Stavroula J.

2017-12-01

Cementitious materials are characterized by brittle behavior in direct tension and by transverse dilatation (due to microcracking) under compression. Microcracking causes increasingly larger transverse strains and a phenomenological Poisson's ratio that gradually increases to about ν =0.5 and beyond, at the limit point in compression. This behavior is due to the underlying structure of cementitious pastes which is simulated here with a discrete physical model. The computational model is generic, assembled from a statistically generated, continuous network of flaky dendrites consisting of cement hydrates that emanate from partially hydrated cement grains. In the actual amorphous material, the dendrites constitute the solid phase of the cement gel and interconnect to provide the strength and stiffness against load. The idealized dendrite solid is loaded in compression and tension to compute values for strength and Poisson's effects. Parametric studies are conducted, to calibrate the statistical parameters of the discrete model with the physical and mechanical characteristics of the material, so that the familiar experimental trends may be reproduced. The model provides a framework for the study of the mechanical behavior of the material under various states of stress and strain and can be used to model the effects of additives (e.g., fibers) that may be explicitly simulated in the discrete structure.

Solid oxide fuel cell simulation and design optimization with numerical adjoint techniques

NASA Astrophysics Data System (ADS)

Elliott, Louie C.

This dissertation reports on the application of numerical optimization techniques as applied to fuel cell simulation and design. Due to the "multi-physics" inherent in a fuel cell, which results in a highly coupled and non-linear behavior, an experimental program to analyze and improve the performance of fuel cells is extremely difficult. This program applies new optimization techniques with computational methods from the field of aerospace engineering to the fuel cell design problem. After an overview of fuel cell history, importance, and classification, a mathematical model of solid oxide fuel cells (SOFC) is presented. The governing equations are discretized and solved with computational fluid dynamics (CFD) techniques including unstructured meshes, non-linear solution methods, numerical derivatives with complex variables, and sensitivity analysis with adjoint methods. Following the validation of the fuel cell model in 2-D and 3-D, the results of the sensitivity analysis are presented. The sensitivity derivative for a cost function with respect to a design variable is found with three increasingly sophisticated techniques: finite difference, direct differentiation, and adjoint. A design cycle is performed using a simple optimization method to improve the value of the implemented cost function. The results from this program could improve fuel cell performance and lessen the world's dependence on fossil fuels.

A Re-Engineered Software Interface and Workflow for the Open-Source SimVascular Cardiovascular Modeling Package.

PubMed

Lan, Hongzhi; Updegrove, Adam; Wilson, Nathan M; Maher, Gabriel D; Shadden, Shawn C; Marsden, Alison L

2018-02-01

Patient-specific simulation plays an important role in cardiovascular disease research, diagnosis, surgical planning and medical device design, as well as education in cardiovascular biomechanics. simvascular is an open-source software package encompassing an entire cardiovascular modeling and simulation pipeline from image segmentation, three-dimensional (3D) solid modeling, and mesh generation, to patient-specific simulation and analysis. SimVascular is widely used for cardiovascular basic science and clinical research as well as education, following increased adoption by users and development of a GATEWAY web portal to facilitate educational access. Initial efforts of the project focused on replacing commercial packages with open-source alternatives and adding increased functionality for multiscale modeling, fluid-structure interaction (FSI), and solid modeling operations. In this paper, we introduce a major SimVascular (SV) release that includes a new graphical user interface (GUI) designed to improve user experience. Additional improvements include enhanced data/project management, interactive tools to facilitate user interaction, new boundary condition (BC) functionality, plug-in mechanism to increase modularity, a new 3D segmentation tool, and new computer-aided design (CAD)-based solid modeling capabilities. Here, we focus on major changes to the software platform and outline features added in this new release. We also briefly describe our recent experiences using SimVascular in the classroom for bioengineering education.

A Novel Disintegration Tester for Solid Dosage Forms Enabling Adjustable Hydrodynamics.

PubMed

Kindgen, Sarah; Rach, Regine; Nawroth, Thomas; Abrahamsson, Bertil; Langguth, Peter

2016-08-01

A modified in vitro disintegration test device was designed that enables the investigation of the influence of hydrodynamic conditions on disintegration of solid oral dosage forms. The device represents an improved derivative of the compendial PhEur/USP disintegration test device. By the application of a computerized numerical control, a variety of physiologically relevant moving velocities and profiles can be applied. With the help of computational fluid dynamics, the hydrodynamic and mechanical forces present in the probe chamber were characterized for a variety of device moving speeds. Furthermore, a proof of concept study aimed at the investigation of the influence of hydrodynamic conditions on disintegration times of immediate release tablets. The experiments demonstrated the relevance of hydrodynamics for tablet disintegration, especially in media simulating the fasted state. Disintegration times increased with decreasing moving velocity. A correlation between experimentally determined disintegration times and computational fluid dynamics predicted shear stress on tablet surface was established. In conclusion, the modified disintegration test device is a valuable tool for biorelevant in vitro disintegration testing of solid oral dosage forms. Copyright © 2016 American Pharmacists Association®. Published by Elsevier Inc. All rights reserved.

On the crystal structure of the vaterite polymorph of CaCO3: a calcium-43 solid-state NMR and computational assessment.

PubMed

Burgess, Kevin M N; Bryce, David L

2015-02-01

The vaterite polymorph of CaCO3 has puzzled crystallographers for decades in part due to difficulties in obtaining single crystals. The multiple proposed structures for the vaterite polymorph of CaCO3 are assessed using a combined (43)Ca solid-state nuclear magnetic resonance (SSNMR) spectroscopic and computational approach. A combination of improved experimental and computational methods, along with a calibrated chemical shift scale and (43)Ca nuclear quadrupole moment, allow for improved insights relative to our earlier work (Bryce et al., J. Am. Chem. Soc. 2008, 130, 9282). Here, we synthesize a (43)Ca isotopically-enriched sample of vaterite and perform high-resolution quadrupolar SSNMR experiments including magic-angle spinning (MAS), double-rotation (DOR), and multiple-quantum (MQ) MAS experiments at magnetic field strengths of 9.4 and 21.1T. We identify one crystallographically unique Ca(2+) site in vaterite with a slight distribution in both chemical shifts and quadrupolar parameters. Both the experimental (43)Ca electric field gradient tensor and the isotropic chemical shift for vaterite are compared to those calculated with the gauge-including projector-augmented-wave (GIPAW) DFT method in an attempt to identify the model that best represents the crystal structure of vaterite. Simulations of (43)Ca DOR and MAS NMR spectra based on the NMR parameters computed for a total of 18 structural models for vaterite allow us to distinguish between these models. Among these 18, the P3221 and C2 structures provide simulated spectra and diffractograms in best agreement with all experimental data. Copyright © 2014 Elsevier Inc. All rights reserved.

Modeling and measurements of XRD spectra of extended solids under high pressure

NASA Astrophysics Data System (ADS)

Batyrev, I. G.; Coleman, S. P.; Stavrou, E.; Zaug, J. M.; Ciezak-Jenkins, J. A.

2017-06-01

We present results of evolutionary simulations based on density functional calculations of various extended solids: N-Si and N-H using variable and fixed concentration methods of USPEX. Predicted from the evolutionary simulations structures were analyzed in terms of thermo-dynamical stability and agreement with experimental X-ray diffraction spectra. Stability of the predicted system was estimated from convex-hull plots. X-ray diffraction spectra were calculated using a virtual diffraction algorithm which computes kinematic diffraction intensity in three-dimensional reciprocal space before being reduced to a two-theta line profile. Calculations of thousands of XRD spectra were used to search for a structure of extended solids at certain pressures with best fits to experimental data according to experimental XRD peak position, peak intensity and theoretically calculated enthalpy. Comparison of Raman and IR spectra calculated for best fitted structures with available experimental data shows reasonable agreement for certain vibration modes. Part of this work was performed by LLNL, Contract DE-AC52-07NA27344. We thank the Joint DoD / DOE Munitions Technology Development Program, the HE C-II research program at LLNL and Advanced Light Source, supported by BES DOE, Contract No. DE-AC02-05CH112.

Self-diffusion coefficients and shear viscosity of inverse power fluids: from hard- to soft-spheres.

PubMed

Heyes, D M; Brańka, A C

2008-07-21

Molecular dynamics computer simulation has been used to compute the self-diffusion coefficient, D, and shear viscosity, eta(s), of soft-sphere fluids, in which the particles interact through the soft-sphere or inverse power pair potential, phi(r) = epsilon(sigma/r)(n), where n measures the steepness or stiffness of the potential, and epsilon and sigma are a characteristic energy and distance, respectively. The simulations were carried out on monodisperse systems for a range of n values from the hard-sphere (n --> infinity) limit down to n = 4, and up to densities in excess of the fluid-solid co-existence value. A new analytical procedure is proposed which reproduces the transport coefficients at high densities, and can be used to extrapolate the data to densities higher than accurately accessible by simulation or experiment, and tending to the glass transition. This formula, DX(c-1) proportional, variant A/X + B, where c is an adjustable parameter, and X is either the packing fraction or the pressure, is a development of one proposed by Dymond. In the expression, -A/B is the value of X at the ideal glass transition (i.e., where D and eta(s)(-1) --> 0). Estimated values are presented for the packing fraction and the pressure at the glass transition for n values between the hard and soft particle limits. The above expression is also shown to reproduce the high density viscosity data of supercritical argon, krypton and nitrogen. Fits to the soft-sphere simulation transport coefficients close to solid-fluid co-existence are also made using the analytic form, ln(D) = alpha(X)X, and n-dependence of the alpha(X) is presented (X is either the packing fraction or the pressure).

Space shuttle solid rocket booster recovery system definition. Volume 2: SRB water impact Monte Carlo computer program, user's manual

NASA Technical Reports Server (NTRS)

1973-01-01

The HD 220 program was created as part of the space shuttle solid rocket booster recovery system definition. The model was generated to investigate the damage to SRB components under water impact loads. The random nature of environmental parameters, such as ocean waves and wind conditions, necessitates estimation of the relative frequency of occurrence for these parameters. The nondeterministic nature of component strengths also lends itself to probabilistic simulation. The Monte Carlo technique allows the simultaneous perturbation of multiple independent parameters and provides outputs describing the probability distribution functions of the dependent parameters. This allows the user to determine the required statistics for each output parameter.

Process evaluation of enzymatic hydrolysis with filtrate recycle for the production of high concentration sugars.

PubMed

Xue, Ying; Rusli, Jannov; Chang, Hou-Min; Phillips, Richard; Jameel, Hasan

2012-02-01

Process simulation and lab trials were carried out to demonstrate and confirm the efficiency of the concept that recycling hydrolysate at low total solid enzymatic hydrolysis is one of the options to increase the sugar concentration without mixing problems. Higher sugar concentration can reduce the capital cost for fermentation and distillation because of smaller retention volume. Meanwhile, operation cost will also decrease for less operating volume and less energy required for distillation. With the computer simulation, time and efforts can be saved to achieve the steady state of recycling process, which is the scenario for industrial production. This paper, to the best of our knowledge, is the first paper discussing steady-state saccharification with recycling of the filtrate form enzymatic hydrolysis to increase sugar concentration. Recycled enzymes in the filtrate (15-30% of the original enzyme loading) resulted in 5-10% higher carbohydrate conversion compared to the case in which recycled enzymes were denatured. The recycled hydrolysate yielded 10% higher carbohydrate conversion compared to pure sugar simulated hydrolysate at the same enzyme loading, which indicated hydrolysis by-products could boost enzymatic hydrolysis. The high sugar concentration (pure sugar simulated) showed inhibition effect, since about 15% decrease in carbohydrate conversion was observed compared with the case with no sugar added. The overall effect of hydrolysate recycling at WinGEMS simulated steady-state conditions with 5% total solids was increasing the sugar concentration from 35 to 141 g/l, while the carbohydrate conversion was 2% higher for recycling at steady state (87%) compared with no recycling strategy (85%). Ten percent and 15% total solid processes were also evaluated in this study.

Terahertz spectroscopy and computational investigation of the flufenamic acid/nicotinamide cocrystal.

PubMed

Delaney, Sean P; Korter, Timothy M

2015-04-02

Terahertz spectroscopy probes the low-frequency vibrations that are sensitive to both the intermolecular and intramolecular interactions of molecules in the solid state. Thus, terahertz spectroscopy can be a useful tool in the investigation of crystalline pharmaceutical compounds, where slight changes in the packing arrangement can modify the overall effectiveness of a drug formulation. This is especially true for cases of polymorphic systems, hydrates/solvates, and cocrystals. In this work, the cocrystal of flufenamic acid with nicotinamide was investigated using terahertz spectroscopy and solid-state density functional theory. The solid-state simulations enable understanding of the low-frequency vibrations seen in the terahertz spectra, while also providing insight into the energetics involved in the formation of the cocrystal. The comparison of the cocrystal to the pure forms of the molecular components reveals that the cocrystal has better overall binding energy, driven by increased intermolecular hydrogen bond strength and greater London dispersion forces and that the trifluoromethyl torsional potential is significantly different between the studied solids.

Jet penetration into a riser operated in dense suspension upflow: experimental and model comparisons

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

Shadle, L.J.; Ludlow, C.J.; Spenik, J.L.

2008-05-13

Solids tracers were used to characterize the penetration of a gas-solids jet directed toward the center of the 0.3-m diameter, circulating fluidized bed (CFB) riser. The penetration was measured by tracking phosphorescent particles illuminated immediately prior to injection into the riser. Photosensors and piezoelectric detectors were traversed across the radius of the riser at various axial positions to detect the phosphorescent jet material and particles traveling in the radial direction. Local particle velocities were measured at various radial positions, riser heights, and azimuthal angles using an optical fiber probe. Four (4) variables were tested including the jet velocity, solids feedmore » rate into the jet, the riser velocity, and overall CFB circulation rate over 8 distinct test cases with the central, or base case, repeated each time the test series was conducted. In addition to the experimental measurements made, the entire riser with a side feed jet of solids was simulated using the Eulerian-Eulerian computer model MFIX.« less

A finite difference method for a coupled model of wave propagation in poroelastic materials.

PubMed

Zhang, Yang; Song, Limin; Deffenbaugh, Max; Toksöz, M Nafi

2010-05-01

A computational method for time-domain multi-physics simulation of wave propagation in a poroelastic medium is presented. The medium is composed of an elastic matrix saturated with a Newtonian fluid, and the method operates on a digital representation of the medium where a distinct material phase and properties are specified at each volume cell. The dynamic response to an acoustic excitation is modeled mathematically with a coupled system of equations: elastic wave equation in the solid matrix and linearized Navier-Stokes equation in the fluid. Implementation of the solution is simplified by introducing a common numerical form for both solid and fluid cells and using a rotated-staggered-grid which allows stable solutions without explicitly handling the fluid-solid boundary conditions. A stability analysis is presented which can be used to select gridding and time step size as a function of material properties. The numerical results are shown to agree with the analytical solution for an idealized porous medium of periodically alternating solid and fluid layers.

Discrete Particle Model for Porous Media Flow using OpenFOAM at Intel Xeon Phi Coprocessors

NASA Astrophysics Data System (ADS)

Shang, Zhi; Nandakumar, Krishnaswamy; Liu, Honggao; Tyagi, Mayank; Lupo, James A.; Thompson, Karten

2015-11-01

The discrete particle model (DPM) in OpenFOAM was used to study the turbulent solid particle suspension flows through the porous media of a natural dual-permeability rock. The 2D and 3D pore geometries of the porous media were generated by sphere packing with the radius ratio of 3. The porosity is about 38% same as the natural dual-permeability rock. In the 2D case, the mesh cells reach 5 million with 1 million solid particles and in the 3D case, the mesh cells are above 10 million with 5 million solid particles. The solid particles are distributed by Gaussian distribution from 20 μm to 180 μm with expectation as 100 μm. Through the numerical simulations, not only was the HPC studied using Intel Xeon Phi Coprocessors but also the flow behaviors of large scale solid suspension flows in porous media were studied. The authors would like to thank the support by IPCC@LSU-Intel Parallel Computing Center (LSU # Y1SY1-1) and the HPC resources at Louisiana State University (http://www.hpc.lsu.edu).

A micro-macro coupling approach of MD-SPH method for reactive energetic materials

NASA Astrophysics Data System (ADS)

Liu, Gui Rong; Wang, Guang Yu; Peng, Qing; De, Suvranu

2017-01-01

The simulation of reactive energetic materials has long been the interest of researchers because of the extensive applications of explosives. Much research has been done on the subject at macro scale in the past and research at micro scale has been initiated recently. Equation of state (EoS) is the relation between physical quantities (pressure, temperature, energy and volume) describing thermodynamic states of materials under a given set of conditions. It plays a significant role in determining the characteristics of energetic materials, including Chapman-Jouguet point and detonation velocity. Furthermore, EoS is the key to connect microscopic and macroscopic phenomenon when simulating the macro effects of an explosion. For instance, an ignition and growth model for high explosives uses two JWL EoSs, one for solid explosive and the other for gaseous products, which are often obtained from experiments that can be quite expensive and hazardous. Therefore, it is ideal to calculate the EoS of energetic materials through computational means. In this paper, the EoSs for both solid and gaseous products of β-HMX are calculated using molecular dynamics simulation with ReaxFF-d3, a reactive force field obtained from quantum mechanics. The microscopic simulation results are then compared with experiments and the continuum ignition and growth model. Good agreement is observed. Then, the EoSs obtained through micro-scale simulation is applied in a smoothed particle hydrodynamics (SPH) code to simulate the macro effects of explosions. Simulation results are compared with experiments.

Diabat Interpolation for Polymorph Free-Energy Differences.

PubMed

Kamat, Kartik; Peters, Baron

2017-02-02

Existing methods to compute free-energy differences between polymorphs use harmonic approximations, advanced non-Boltzmann bias sampling techniques, and/or multistage free-energy perturbations. This work demonstrates how Bennett's diabat interpolation method ( J. Comput. Phys. 1976, 22, 245 ) can be combined with energy gaps from lattice-switch Monte Carlo techniques ( Phys. Rev. E 2000, 61, 906 ) to swiftly estimate polymorph free-energy differences. The new method requires only two unbiased molecular dynamics simulations, one for each polymorph. To illustrate the new method, we compute the free-energy difference between face-centered cubic and body-centered cubic polymorphs for a Gaussian core solid. We discuss the justification for parabolic models of the free-energy diabats and similarities to methods that have been used in studies of electron transfer.

AxiSEM3D: broadband seismic wavefields in 3-D aspherical Earth models

NASA Astrophysics Data System (ADS)

Leng, K.; Nissen-Meyer, T.; Zad, K. H.; van Driel, M.; Al-Attar, D.

2017-12-01

Seismology is the primary tool for data-informed inference of Earth structure and dynamics. Simulating seismic wave propagation at a global scale is fundamental to seismology, but remains as one of most challenging problems in scientific computing, because of both the multiscale nature of Earth's interior and the observable frequency band of seismic data. We present a novel numerical method to simulate global seismic wave propagation in realistic 3-D Earth models. Our method, named AxiSEM3D, is a hybrid of spectral element method and pseudospectral method. It reduces the azimuthal dimension of wavefields by means of a global Fourier series parameterization, of which the number of terms can be locally adapted to the inherent azimuthal smoothness of the wavefields. AxiSEM3D allows not only for material heterogeneities, such as velocity, density, anisotropy and attenuation, but also for finite undulations on radial discontinuities, both solid-solid and solid-fluid, and thereby a variety of aspherical Earth features such as ellipticity, topography, variable crustal thickness, and core-mantle boundary topography. Such interface undulations are equivalently interpreted as material perturbations of the contiguous media, based on the "particle relabelling transformation". Efficiency comparisons show that AxiSEM3D can be 1 to 3 orders of magnitude faster than conventional 3-D methods, with the speedup increasing with simulation frequency and decreasing with model complexity, but for all realistic structures the speedup remains at least one order of magnitude. The observable frequency range of global seismic data (up to 1 Hz) has been covered for wavefield modelling upon a 3-D Earth model with reasonable computing resources. We show an application of surface wave modelling within a state-of-the-art global crustal model (Crust1.0), with the synthetics compared to real data. The high-performance C++ code is released at github.com/AxiSEM3D/AxiSEM3D.

Polymorphic phase transitions: Macroscopic theory and molecular simulation.

PubMed

Anwar, Jamshed; Zahn, Dirk

2017-08-01

Transformations in the solid state are of considerable interest, both for fundamental reasons and because they underpin important technological applications. The interest spans a wide spectrum of disciplines and application domains. For pharmaceuticals, a common issue is unexpected polymorphic transformation of the drug or excipient during processing or on storage, which can result in product failure. A more ambitious goal is that of exploiting the advantages of metastable polymorphs (e.g. higher solubility and dissolution rate) while ensuring their stability with respect to solid state transformation. To address these issues and to advance technology, there is an urgent need for significant insights that can only come from a detailed molecular level understanding of the involved processes. Whilst experimental approaches at best yield time- and space-averaged structural information, molecular simulation offers unprecedented, time-resolved molecular-level resolution of the processes taking place. This review aims to provide a comprehensive and critical account of state-of-the-art methods for modelling polymorph stability and transitions between solid phases. This is flanked by revisiting the associated macroscopic theoretical framework for phase transitions, including their classification, proposed molecular mechanisms, and kinetics. The simulation methods are presented in tutorial form, focusing on their application to phase transition phenomena. We describe molecular simulation studies for crystal structure prediction and polymorph screening, phase coexistence and phase diagrams, simulations of crystal-crystal transitions of various types (displacive/martensitic, reconstructive and diffusive), effects of defects, and phase stability and transitions at the nanoscale. Our selection of literature is intended to illustrate significant insights, concepts and understanding, as well as the current scope of using molecular simulations for understanding polymorphic transitions in an accessible way, rather than claiming completeness. With exciting prospects in both simulation methods development and enhancements in computer hardware, we are on the verge of accessing an unprecedented capability for designing and developing dosage forms and drug delivery systems in silico, including tackling challenges in polymorph control on a rational basis. Copyright © 2017 Elsevier B.V. All rights reserved.

An immersed boundary formulation for simulating high-speed compressible viscous flows with moving solids

NASA Astrophysics Data System (ADS)

Qu, Yegao; Shi, Ruchao; Batra, Romesh C.

2018-02-01

We present a robust sharp-interface immersed boundary method for numerically studying high speed flows of compressible and viscous fluids interacting with arbitrarily shaped either stationary or moving rigid solids. The Navier-Stokes equations are discretized on a rectangular Cartesian grid based on a low-diffusion flux splitting method for inviscid fluxes and conservative high-order central-difference schemes for the viscous components. Discontinuities such as those introduced by shock waves and contact surfaces are captured by using a high-resolution weighted essentially non-oscillatory (WENO) scheme. Ghost cells in the vicinity of the fluid-solid interface are introduced to satisfy boundary conditions on the interface. Values of variables in the ghost cells are found by using a constrained moving least squares method (CMLS) that eliminates numerical instabilities encountered in the conventional MLS formulation. The solution of the fluid flow and the solid motion equations is advanced in time by using the third-order Runge-Kutta and the implicit Newmark integration schemes, respectively. The performance of the proposed method has been assessed by computing results for the following four problems: shock-boundary layer interaction, supersonic viscous flows past a rigid cylinder, moving piston in a shock tube and lifting off from a flat surface of circular, rectangular and elliptic cylinders triggered by shock waves, and comparing computed results with those available in the literature.

Turbulence modeling for Francis turbine water passages simulation

NASA Astrophysics Data System (ADS)

Maruzewski, P.; Hayashi, H.; Munch, C.; Yamaishi, K.; Hashii, T.; Mombelli, H. P.; Sugow, Y.; Avellan, F.

2010-08-01

The applications of Computational Fluid Dynamics, CFD, to hydraulic machines life require the ability to handle turbulent flows and to take into account the effects of turbulence on the mean flow. Nowadays, Direct Numerical Simulation, DNS, is still not a good candidate for hydraulic machines simulations due to an expensive computational time consuming. Large Eddy Simulation, LES, even, is of the same category of DNS, could be an alternative whereby only the small scale turbulent fluctuations are modeled and the larger scale fluctuations are computed directly. Nevertheless, the Reynolds-Averaged Navier-Stokes, RANS, model have become the widespread standard base for numerous hydraulic machine design procedures. However, for many applications involving wall-bounded flows and attached boundary layers, various hybrid combinations of LES and RANS are being considered, such as Detached Eddy Simulation, DES, whereby the RANS approximation is kept in the regions where the boundary layers are attached to the solid walls. Furthermore, the accuracy of CFD simulations is highly dependent on the grid quality, in terms of grid uniformity in complex configurations. Moreover any successful structured and unstructured CFD codes have to offer a wide range to the variety of classic RANS model to hybrid complex model. The aim of this study is to compare the behavior of turbulent simulations for both structured and unstructured grids topology with two different CFD codes which used the same Francis turbine. Hence, the study is intended to outline the encountered discrepancy for predicting the wake of turbine blades by using either the standard k-epsilon model, or the standard k-epsilon model or the SST shear stress model in a steady CFD simulation. Finally, comparisons are made with experimental data from the EPFL Laboratory for Hydraulic Machines reduced scale model measurements.

Biomechanical testing simulation of a cadaver spine specimen: development and evaluation study.

PubMed

Ahn, Hyung Soo; DiAngelo, Denis J

2007-05-15

This article describes a computer model of the cadaver cervical spine specimen and virtual biomechanical testing. To develop a graphics-oriented, multibody model of a cadaver cervical spine and to build a virtual laboratory simulator for the biomechanical testing using physics-based dynamic simulation techniques. Physics-based computer simulations apply the laws of physics to solid bodies with defined material properties. This technique can be used to create a virtual simulator for the biomechanical testing of a human cadaver spine. An accurate virtual model and simulation would complement tissue-based in vitro studies by providing a consistent test bed with minimal variability and by reducing cost. The geometry of cervical vertebrae was created from computed tomography images. Joints linking adjacent vertebrae were modeled as a triple-joint complex, comprised of intervertebral disc joints in the anterior region, 2 facet joints in the posterior region, and the surrounding ligament structure. A virtual laboratory simulation of an in vitro testing protocol was performed to evaluate the model responses during flexion, extension, and lateral bending. For kinematic evaluation, the rotation of motion segment unit, coupling behaviors, and 3-dimensional helical axes of motion were analyzed. The simulation results were in correlation with the findings of in vitro tests and published data. For kinetic evaluation, the forces of the intervertebral discs and facet joints of each segment were determined and visually animated. This methodology produced a realistic visualization of in vitro experiment, and allowed for the analyses of the kinematics and kinetics of the cadaver cervical spine. With graphical illustrations and animation features, this modeling technique has provided vivid and intuitive information.

Physics Computing '92: Proceedings of the 4th International Conference

NASA Astrophysics Data System (ADS)

de Groot, Robert A.; Nadrchal, Jaroslav

1993-04-01

The Table of Contents for the book is as follows: * Preface * INVITED PAPERS * Ab Initio Theoretical Approaches to the Structural, Electronic and Vibrational Properties of Small Clusters and Fullerenes: The State of the Art * Neural Multigrid Methods for Gauge Theories and Other Disordered Systems * Multicanonical Monte Carlo Simulations * On the Use of the Symbolic Language Maple in Physics and Chemistry: Several Examples * Nonequilibrium Phase Transitions in Catalysis and Population Models * Computer Algebra, Symmetry Analysis and Integrability of Nonlinear Evolution Equations * The Path-Integral Quantum Simulation of Hydrogen in Metals * Digital Optical Computing: A New Approach of Systolic Arrays Based on Coherence Modulation of Light and Integrated Optics Technology * Molecular Dynamics Simulations of Granular Materials * Numerical Implementation of a K.A.M. Algorithm * Quasi-Monte Carlo, Quasi-Random Numbers and Quasi-Error Estimates * What Can We Learn from QMC Simulations * Physics of Fluctuating Membranes * Plato, Apollonius, and Klein: Playing with Spheres * Steady States in Nonequilibrium Lattice Systems * CONVODE: A REDUCE Package for Differential Equations * Chaos in Coupled Rotators * Symplectic Numerical Methods for Hamiltonian Problems * Computer Simulations of Surfactant Self Assembly * High-dimensional and Very Large Cellular Automata for Immunological Shape Space * A Review of the Lattice Boltzmann Method * Electronic Structure of Solids in the Self-interaction Corrected Local-spin-density Approximation * Dedicated Computers for Lattice Gauge Theory Simulations * Physics Education: A Survey of Problems and Possible Solutions * Parallel Computing and Electronic-Structure Theory * High Precision Simulation Techniques for Lattice Field Theory * CONTRIBUTED PAPERS * Case Study of Microscale Hydrodynamics Using Molecular Dynamics and Lattice Gas Methods * Computer Modelling of the Structural and Electronic Properties of the Supported Metal Catalysis * Ordered Particle Simulations for Serial and MIMD Parallel Computers * "NOLP" -- Program Package for Laser Plasma Nonlinear Optics * Algorithms to Solve Nonlinear Least Square Problems * Distribution of Hydrogen Atoms in Pd-H Computed by Molecular Dynamics * A Ray Tracing of Optical System for Protein Crystallography Beamline at Storage Ring-SIBERIA-2 * Vibrational Properties of a Pseudobinary Linear Chain with Correlated Substitutional Disorder * Application of the Software Package Mathematica in Generalized Master Equation Method * Linelist: An Interactive Program for Analysing Beam-foil Spectra * GROMACS: A Parallel Computer for Molecular Dynamics Simulations * GROMACS Method of Virial Calculation Using a Single Sum * The Interactive Program for the Solution of the Laplace Equation with the Elimination of Singularities for Boundary Functions * Random-Number Generators: Testing Procedures and Comparison of RNG Algorithms * Micro-TOPIC: A Tokamak Plasma Impurities Code * Rotational Molecular Scattering Calculations * Orthonormal Polynomial Method for Calibrating of Cryogenic Temperature Sensors * Frame-based System Representing Basis of Physics * The Role of Massively Data-parallel Computers in Large Scale Molecular Dynamics Simulations * Short-range Molecular Dynamics on a Network of Processors and Workstations * An Algorithm for Higher-order Perturbation Theory in Radiative Transfer Computations * Hydrostochastics: The Master Equation Formulation of Fluid Dynamics * HPP Lattice Gas on Transputers and Networked Workstations * Study on the Hysteresis Cycle Simulation Using Modeling with Different Functions on Intervals * Refined Pruning Techniques for Feed-forward Neural Networks * Random Walk Simulation of the Motion of Transient Charges in Photoconductors * The Optical Hysteresis in Hydrogenated Amorphous Silicon * Diffusion Monte Carlo Analysis of Modern Interatomic Potentials for He * A Parallel Strategy for Molecular Dynamics Simulations of Polar Liquids on Transputer Arrays * Distribution of Ions Reflected on Rough Surfaces * The Study of Step Density Distribution During Molecular Beam Epitaxy Growth: Monte Carlo Computer Simulation * Towards a Formal Approach to the Construction of Large-scale Scientific Applications Software * Correlated Random Walk and Discrete Modelling of Propagation through Inhomogeneous Media * Teaching Plasma Physics Simulation * A Theoretical Determination of the Au-Ni Phase Diagram * Boson and Fermion Kinetics in One-dimensional Lattices * Computational Physics Course on the Technical University * Symbolic Computations in Simulation Code Development and Femtosecond-pulse Laser-plasma Interaction Studies * Computer Algebra and Integrated Computing Systems in Education of Physical Sciences * Coordinated System of Programs for Undergraduate Physics Instruction * Program Package MIRIAM and Atomic Physics of Extreme Systems * High Energy Physics Simulation on the T_Node * The Chapman-Kolmogorov Equation as Representation of Huygens' Principle and the Monolithic Self-consistent Numerical Modelling of Lasers * Authoring System for Simulation Developments * Molecular Dynamics Study of Ion Charge Effects in the Structure of Ionic Crystals * A Computational Physics Introductory Course * Computer Calculation of Substrate Temperature Field in MBE System * Multimagnetical Simulation of the Ising Model in Two and Three Dimensions * Failure of the CTRW Treatment of the Quasicoherent Excitation Transfer * Implementation of a Parallel Conjugate Gradient Method for Simulation of Elastic Light Scattering * Algorithms for Study of Thin Film Growth * Algorithms and Programs for Physics Teaching in Romanian Technical Universities * Multicanonical Simulation of 1st order Transitions: Interface Tension of the 2D 7-State Potts Model * Two Numerical Methods for the Calculation of Periodic Orbits in Hamiltonian Systems * Chaotic Behavior in a Probabilistic Cellular Automata? * Wave Optics Computing by a Networked-based Vector Wave Automaton * Tensor Manipulation Package in REDUCE * Propagation of Electromagnetic Pulses in Stratified Media * The Simple Molecular Dynamics Model for the Study of Thermalization of the Hot Nucleon Gas * Electron Spin Polarization in PdCo Alloys Calculated by KKR-CPA-LSD Method * Simulation Studies of Microscopic Droplet Spreading * A Vectorizable Algorithm for the Multicolor Successive Overrelaxation Method * Tetragonality of the CuAu I Lattice and Its Relation to Electronic Specific Heat and Spin Susceptibility * Computer Simulation of the Formation of Metallic Aggregates Produced by Chemical Reactions in Aqueous Solution * Scaling in Growth Models with Diffusion: A Monte Carlo Study * The Nucleus as the Mesoscopic System * Neural Network Computation as Dynamic System Simulation * First-principles Theory of Surface Segregation in Binary Alloys * Data Smooth Approximation Algorithm for Estimating the Temperature Dependence of the Ice Nucleation Rate * Genetic Algorithms in Optical Design * Application of 2D-FFT in the Study of Molecular Exchange Processes by NMR * Advanced Mobility Model for Electron Transport in P-Si Inversion Layers * Computer Simulation for Film Surfaces and its Fractal Dimension * Parallel Computation Techniques and the Structure of Catalyst Surfaces * Educational SW to Teach Digital Electronics and the Corresponding Text Book * Primitive Trinomials (Mod 2) Whose Degree is a Mersenne Exponent * Stochastic Modelisation and Parallel Computing * Remarks on the Hybrid Monte Carlo Algorithm for the ∫4 Model * An Experimental Computer Assisted Workbench for Physics Teaching * A Fully Implicit Code to Model Tokamak Plasma Edge Transport * EXPFIT: An Interactive Program for Automatic Beam-foil Decay Curve Analysis * Mapping Technique for Solving General, 1-D Hamiltonian Systems * Freeway Traffic, Cellular Automata, and Some (Self-Organizing) Criticality * Photonuclear Yield Analysis by Dynamic Programming * Incremental Representation of the Simply Connected Planar Curves * Self-convergence in Monte Carlo Methods * Adaptive Mesh Technique for Shock Wave Propagation * Simulation of Supersonic Coronal Streams and Their Interaction with the Solar Wind * The Nature of Chaos in Two Systems of Ordinary Nonlinear Differential Equations * Considerations of a Window-shopper * Interpretation of Data Obtained by RTP 4-Channel Pulsed Radar Reflectometer Using a Multi Layer Perceptron * Statistics of Lattice Bosons for Finite Systems * Fractal Based Image Compression with Affine Transformations * Algorithmic Studies on Simulation Codes for Heavy-ion Reactions * An Energy-Wise Computer Simulation of DNA-Ion-Water Interactions Explains the Abnormal Structure of Poly[d(A)]:Poly[d(T)] * Computer Simulation Study of Kosterlitz-Thouless-Like Transitions * Problem-oriented Software Package GUN-EBT for Computer Simulation of Beam Formation and Transport in Technological Electron-Optical Systems * Parallelization of a Boundary Value Solver and its Application in Nonlinear Dynamics * The Symbolic Classification of Real Four-dimensional Lie Algebras * Short, Singular Pulses Generation by a Dye Laser at Two Wavelengths Simultaneously * Quantum Monte Carlo Simulations of the Apex-Oxygen-Model * Approximation Procedures for the Axial Symmetric Static Einstein-Maxwell-Higgs Theory * Crystallization on a Sphere: Parallel Simulation on a Transputer Network * FAMULUS: A Software Product (also) for Physics Education * MathCAD vs. FAMULUS -- A Brief Comparison * First-principles Dynamics Used to Study Dissociative Chemisorption * A Computer Controlled System for Crystal Growth from Melt * A Time Resolved Spectroscopic Method for Short Pulsed Particle Emission * Green's Function Computation in Radiative Transfer Theory * Random Search Optimization Technique for One-criteria and Multi-criteria Problems * Hartley Transform Applications to Thermal Drift Elimination in Scanning Tunneling Microscopy * Algorithms of Measuring, Processing and Interpretation of Experimental Data Obtained with Scanning Tunneling Microscope * Time-dependent Atom-surface Interactions * Local and Global Minima on Molecular Potential Energy Surfaces: An Example of N3 Radical * Computation of Bifurcation Surfaces * Symbolic Computations in Quantum Mechanics: Energies in Next-to-solvable Systems * A Tool for RTP Reactor and Lamp Field Design * Modelling of Particle Spectra for the Analysis of Solid State Surface * List of Participants

Computation material science of structural-phase transformation in casting aluminium alloys

NASA Astrophysics Data System (ADS)

Golod, V. M.; Dobosh, L. Yu

2017-04-01

Successive stages of computer simulation the formation of the casting microstructure under non-equilibrium conditions of crystallization of multicomponent aluminum alloys are presented. On the basis of computer thermodynamics and heat transfer during solidification of macroscale shaped castings are specified the boundary conditions of local heat exchange at mesoscale modeling of non-equilibrium formation the solid phase and of the component redistribution between phases during coalescence of secondary dendrite branches. Computer analysis of structural - phase transitions based on the principle of additive physico-chemical effect of the alloy components in the process of diffusional - capillary morphological evolution of the dendrite structure and the o of local dendrite heterogeneity which stochastic nature and extent are revealed under metallographic study and modeling by the Monte Carlo method. The integrated computational materials science tools at researches of alloys are focused and implemented on analysis the multiple-factor system of casting processes and prediction of casting microstructure.

Advanced Architectures for Astrophysical Supercomputing

NASA Astrophysics Data System (ADS)

Barsdell, B. R.; Barnes, D. G.; Fluke, C. J.

2010-12-01

Astronomers have come to rely on the increasing performance of computers to reduce, analyze, simulate and visualize their data. In this environment, faster computation can mean more science outcomes or the opening up of new parameter spaces for investigation. If we are to avoid major issues when implementing codes on advanced architectures, it is important that we have a solid understanding of our algorithms. A recent addition to the high-performance computing scene that highlights this point is the graphics processing unit (GPU). The hardware originally designed for speeding-up graphics rendering in video games is now achieving speed-ups of O(100×) in general-purpose computation - performance that cannot be ignored. We are using a generalized approach, based on the analysis of astronomy algorithms, to identify the optimal problem-types and techniques for taking advantage of both current GPU hardware and future developments in computing architectures.

Dramatically different kinetics and mechanism at solid/liquid and solid/gas interfaces for catalytic isopropanol oxidation over size-controlled platinum nanoparticles.

PubMed

Wang, Hailiang; Sapi, Andras; Thompson, Christopher M; Liu, Fudong; Zherebetskyy, Danylo; Krier, James M; Carl, Lindsay M; Cai, Xiaojun; Wang, Lin-Wang; Somorjai, Gabor A

2014-07-23

We synthesize platinum nanoparticles with controlled average sizes of 2, 4, 6, and 8 nm and use them as model catalysts to study isopropanol oxidation to acetone in both the liquid and gas phases at 60 °C. The reaction at the solid/liquid interface is 2 orders of magnitude slower than that at the solid/gas interface, while catalytic activity increases with the size of platinum nanoparticles for both the liquid-phase and gas-phase reactions. The activation energy of the gas-phase reaction decreases with the platinum nanoparticle size and is in general much higher than that of the liquid-phase reaction which is largely insensitive to the size of catalyst nanoparticles. Water substantially promotes isopropanol oxidation in the liquid phase. However, it inhibits the reaction in the gas phase. The kinetic results suggest different mechanisms between the liquid-phase and gas-phase reactions, correlating well with different orientations of IPA species at the solid/liquid interface vs the solid/gas interface as probed by sum frequency generation vibrational spectroscopy under reaction conditions and simulated by computational calculations.

Phase diagram of supercooled water confined to hydrophilic nanopores

NASA Astrophysics Data System (ADS)

Limmer, David T.; Chandler, David

2012-07-01

We present a phase diagram for water confined to cylindrical silica nanopores in terms of pressure, temperature, and pore radius. The confining cylindrical wall is hydrophilic and disordered, which has a destabilizing effect on ordered water structure. The phase diagram for this class of systems is derived from general arguments, with parameters taken from experimental observations and computer simulations and with assumptions tested by computer simulation. Phase space divides into three regions: a single liquid, a crystal-like solid, and glass. For large pores, radii exceeding 1 nm, water exhibits liquid and crystal-like behaviors, with abrupt crossovers between these regimes. For small pore radii, crystal-like behavior is unstable and water remains amorphous for all non-zero temperatures. At low enough temperatures, these states are glasses. Several experimental results for supercooled water can be understood in terms of the phase diagram we present.

Analysis of Square Cup Deep-Drawing Test of Pure Titanium

NASA Astrophysics Data System (ADS)

Ogawa, Takaki; Ma, Ninshu; Ueyama, Minoru; Harada, Yasunori

2016-08-01

The prediction of formability of titunium is more difficult than steels since its strong anisotropy. If computer simulation can estimate the formability of titanium, we can select the optimal forming conditions. The purpose of this study was to acquire knowledge for the formability prediction by the computer simulation of the square cup deep-drawing of pure titanium. In this paper, the results of FEM analsis of pure titanium were compared with the experimental results to examine the analysis validity. We analyzed the formability of deepdrawing square cup of titanium by the FEM using solid elements. Compared the analysis results with the experimental results such as the forming shape, the punch load, and the thickness, the validity was confirmed. Further, through analyzing the change of the thickness around the forming corner, it was confirmed that the thickness increased to its maximum value during forming process at the stroke of 35mm more than the maximum stroke.

Lattice Boltzmann simulation of antiplane shear loading of a stationary crack

NASA Astrophysics Data System (ADS)

Schlüter, Alexander; Kuhn, Charlotte; Müller, Ralf

2018-01-01

In this work, the lattice Boltzmann method is applied to study the dynamic behaviour of linear elastic solids under antiplane shear deformation. In this case, the governing set of partial differential equations reduces to a scalar wave equation for the out of plane displacement in a two dimensional domain. The lattice Boltzmann approach developed by Guangwu (J Comput Phys 161(1):61-69, 2000) in 2006 is used to solve the problem numerically. Some aspects of the scheme are highlighted, including the treatment of the boundary conditions. Subsequently, the performance of the lattice Boltzmann scheme is tested for a stationary crack problem for which an analytic solution exists. The treatment of cracks is new compared to the examples that are discussed in Guangwu's work. Furthermore, the lattice Boltzmann simulations are compared to finite element computations. Finally, the influence of the lattice Boltzmann relaxation parameter on the stability of the scheme is illustrated.

Development of computer-aided design system of elastic sensitive elements of automatic metering devices

NASA Astrophysics Data System (ADS)

Kalinkina, M. E.; Kozlov, A. S.; Labkovskaia, R. I.; Pirozhnikova, O. I.; Tkalich, V. L.; Shmakov, N. A.

2018-05-01

The object of research is the element base of devices of control and automation systems, including in its composition annular elastic sensitive elements, methods of their modeling, calculation algorithms and software complexes for automation of their design processes. The article is devoted to the development of the computer-aided design system of elastic sensitive elements used in weight- and force-measuring automation devices. Based on the mathematical modeling of deformation processes in a solid, as well as the results of static and dynamic analysis, the calculation of elastic elements is given using the capabilities of modern software systems based on numerical simulation. In the course of the simulation, the model was a divided hexagonal grid of finite elements with a maximum size not exceeding 2.5 mm. The results of modal and dynamic analysis are presented in this article.

Simulation of FIB-SEM images for analysis of porous microstructures.

PubMed

Prill, Torben; Schladitz, Katja

2013-01-01

Focused ion beam nanotomography-scanning electron microscopy tomography yields high-quality three-dimensional images of materials microstructures at the nanometer scale combining serial sectioning using a focused ion beam with SEM. However, FIB-SEM tomography of highly porous media leads to shine-through artifacts preventing automatic segmentation of the solid component. We simulate the SEM process in order to generate synthetic FIB-SEM image data for developing and validating segmentation methods. Monte-Carlo techniques yield accurate results, but are too slow for the simulation of FIB-SEM tomography requiring hundreds of SEM images for one dataset alone. Nevertheless, a quasi-analytic description of the specimen and various acceleration techniques, including a track compression algorithm and an acceleration for the simulation of secondary electrons, cut down the computing time by orders of magnitude, allowing for the first time to simulate FIB-SEM tomography. © Wiley Periodicals, Inc.

Effect of interfaces on the nearby Brownian motion

PubMed Central

Huang, Kai; Szlufarska, Izabela

2015-01-01

Near-boundary Brownian motion is a classic hydrodynamic problem of great importance in a variety of fields, from biophysics to micro-/nanofluidics. However, owing to challenges in experimental measurements of near-boundary dynamics, the effect of interfaces on Brownian motion has remained elusive. Here we report a computational study of this effect using μs-long large-scale molecular dynamics simulations and our newly developed Green–Kubo relation for friction at the liquid–solid interface. Our computer experiment unambiguously reveals that the t−3/2 long-time decay of the velocity autocorrelation function of a Brownian particle in bulk liquid is replaced by a t−5/2 decay near a boundary. We discover a general breakdown of traditional no-slip boundary condition at short time scales and we show that this breakdown has a profound impact on the near-boundary Brownian motion. Our results demonstrate the potential of Brownian-particle-based micro-/nanosonar to probe the local wettability of liquid–solid interfaces. PMID:26438034

Boson Sampling with Single-Photon Fock States from a Bright Solid-State Source.

PubMed

Loredo, J C; Broome, M A; Hilaire, P; Gazzano, O; Sagnes, I; Lemaitre, A; Almeida, M P; Senellart, P; White, A G

2017-03-31

A boson-sampling device is a quantum machine expected to perform tasks intractable for a classical computer, yet requiring minimal nonclassical resources as compared to full-scale quantum computers. Photonic implementations to date employed sources based on inefficient processes that only simulate heralded single-photon statistics when strongly reducing emission probabilities. Boson sampling with only single-photon input has thus never been realized. Here, we report on a boson-sampling device operated with a bright solid-state source of single-photon Fock states with high photon-number purity: the emission from an efficient and deterministic quantum dot-micropillar system is demultiplexed into three partially indistinguishable single photons, with a single-photon purity 1-g^{(2)}(0) of 0.990±0.001, interfering in a linear optics network. Our demultiplexed source is between 1 and 2 orders of magnitude more efficient than current heralded multiphoton sources based on spontaneous parametric down-conversion, allowing us to complete the boson-sampling experiment faster than previous equivalent implementations.

Effect of interfaces on the nearby Brownian motion.

PubMed

Huang, Kai; Szlufarska, Izabela

2015-10-06

Near-boundary Brownian motion is a classic hydrodynamic problem of great importance in a variety of fields, from biophysics to micro-/nanofluidics. However, owing to challenges in experimental measurements of near-boundary dynamics, the effect of interfaces on Brownian motion has remained elusive. Here we report a computational study of this effect using μs-long large-scale molecular dynamics simulations and our newly developed Green-Kubo relation for friction at the liquid-solid interface. Our computer experiment unambiguously reveals that the t(-3/2) long-time decay of the velocity autocorrelation function of a Brownian particle in bulk liquid is replaced by a t(-5/2) decay near a boundary. We discover a general breakdown of traditional no-slip boundary condition at short time scales and we show that this breakdown has a profound impact on the near-boundary Brownian motion. Our results demonstrate the potential of Brownian-particle-based micro-/nanosonar to probe the local wettability of liquid-solid interfaces.

Rational design of novel cathode materials in solid oxide fuel cells using first-principles simulations

NASA Astrophysics Data System (ADS)

Choi, YongMan; Lin, M. C.; Liu, Meilin

The search for clean and renewable sources of energy represents one of the most vital challenges facing us today. Solid oxide fuel cells (SOFCs) are among the most promising technologies for a clean and secure energy future due to their high energy efficiency and excellent fuel flexibility (e.g., direct utilization of hydrocarbons or renewable fuels). To make SOFCs economically competitive, however, development of new materials for low-temperature operation is essential. Here we report our results on a computational study to achieve rational design of SOFC cathodes with fast oxygen reduction kinetics and rapid ionic transport. Results suggest that surface catalytic properties are strongly correlated with the bulk transport properties in several material systems with the formula of La 0.5Sr 0.5BO 2.75 (where B = Cr, Mn, Fe, or Co). The predictions seem to agree qualitatively with available experimental results on these materials. This computational screening technique may guide us to search for high-efficiency cathode materials for a new generation of SOFCs.

Computer simulation of magnetic resonance spectra employing homotopy.

PubMed

Gates, K E; Griffin, M; Hanson, G R; Burrage, K

1998-11-01

Multidimensional homotopy provides an efficient method for accurately tracing energy levels and hence transitions in the presence of energy level anticrossings and looping transitions. Herein we describe the application and implementation of homotopy to the analysis of continuous wave electron paramagnetic resonance spectra. The method can also be applied to electron nuclear double resonance, electron spin echo envelope modulation, solid-state nuclear magnetic resonance, and nuclear quadrupole resonance spectra. Copyright 1998 Academic Press.

Multidisciplinary analysis and design of printed wiring boards

NASA Astrophysics Data System (ADS)

Fulton, Robert E.; Hughes, Joseph L.; Scott, Waymond R., Jr.; Umeagukwu, Charles; Yeh, Chao-Pin

1991-04-01

Modern printed wiring board design depends on electronic prototyping using computer-based simulation and design tools. Existing electrical computer-aided design (ECAD) tools emphasize circuit connectivity with only rudimentary analysis capabilities. This paper describes a prototype integrated PWB design environment denoted Thermal Structural Electromagnetic Testability (TSET) being developed at Georgia Tech in collaboration with companies in the electronics industry. TSET provides design guidance based on enhanced electrical and mechanical CAD capabilities including electromagnetic modeling testability analysis thermal management and solid mechanics analysis. TSET development is based on a strong analytical and theoretical science base and incorporates an integrated information framework and a common database design based on a systematic structured methodology.

"Group IV Nanomembranes, Nanoribbons, and Quantum Dots: Processing, Characterization, and Novel Devices"

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

liu, feng

This theoretical project has been carried out in close interaction with the experimental project at UW-Madison under the same title led by PI Max Lagally and co-PI Mark Eriksson. Extensive computational studies have been performed to address a broad range of topics from atomic structure, stability, mechanical property, to electronic structure, optoelectronic and transport properties of various nanoarchitectures in the context of Si and other solid nanomembranes. These have been done by using combinations of different theoretical and computational approaches, ranging from first-principles calculations and molecular dynamics (MD) simulations to finite-element (FE) analyses and continuum modeling.

The utilization of parallel processing in solving the inviscid form of the average-passage equation system for multistage turbomachinery

NASA Technical Reports Server (NTRS)

Mulac, Richard A.; Celestina, Mark L.; Adamczyk, John J.; Misegades, Kent P.; Dawson, Jef M.

1987-01-01

A procedure is outlined which utilizes parallel processing to solve the inviscid form of the average-passage equation system for multistage turbomachinery along with a description of its implementation in a FORTRAN computer code, MSTAGE. A scheme to reduce the central memory requirements of the program is also detailed. Both the multitasking and I/O routines referred to in this paper are specific to the Cray X-MP line of computers and its associated SSD (Solid-state Storage Device). Results are presented for a simulation of a two-stage rocket engine fuel pump turbine.

Computer investigations of the turbulent flow around a NACA2415 airfoil wind turbine

NASA Astrophysics Data System (ADS)

Driss, Zied; Chelbi, Tarek; Abid, Mohamed Salah

2015-12-01

In this work, computer investigations are carried out to study the flow field developing around a NACA2415 airfoil wind turbine. The Navier-Stokes equations in conjunction with the standard k-ɛ turbulence model are considered. These equations are solved numerically to determine the local characteristics of the flow. The models tested are implemented in the software "SolidWorks Flow Simulation" which uses a finite volume scheme. The numerical results are compared with experiments conducted on an open wind tunnel to validate the numerical results. This will help improving the aerodynamic efficiency in the design of packaged installations of the NACA2415 airfoil type wind turbine.

Modeling of gun barrel surface erosion: Historic perspective

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

Buckingham, A.C.

1996-08-01

Results and interpretations of numerical simulations of some dominant processes influencing gun barrel propellant combustion and flow-induced erosion are presented. Results include modeled influences of erosion reduction techniques such as solid additives, vapor phase chemical modifications, and alteration of surface solid composition through use of thin coatings. Precedents and historical perspective are provided with predictions from traditional interior ballistics compared to computer simulations. Accelerating reactive combustion flow, multiphase and multicomponent transport, flow-to-surface thermal/momentum/phase change/gas-surface chemical exchanges, surface and micro-depth subsurface heating/stress/composition evolution and their roles in inducing surface cracking, spall, ablation, melting, and vaporization are considered. Recognition is given tomore » cyclic effects of previous firing history on material preconditioning. Current perspective and outlook for future are based on results of a US Army-LLNL erosion research program covering 7 y in late 1970s. This is supplemented by more recent research on hypervelocity electromagnetic projectile launchers.« less

Melt Convection Effects in the Bridgman Crystal Growth of an Alloy Under Microgravity Conditions

NASA Technical Reports Server (NTRS)

Simpson James E.; Garimella, Suresh V.; deGroh, Henry C., III; Abbaschian, Reza

1998-01-01

The solidification of a dilute bismuth-tin alloy under Bridgman crystal growth conditions is investigated in support of NASA's MEPHISTO space shuttle flight experiment. Computations are performed in two-dimensions with a uniform grid. The simulation includes the species-concentration, temperature and flow fields, as well as conduction in the ampoule. Fully transient simulations have been performed; no simplifying steady state approximations are used. Results are obtained under microgravity conditions for pure bismuth, and Bismuth-0.1 at.% Sn and Bi-1.0 at.% Sn alloys. The concentration dependence of the melting temperature is neglected; the solid/liquid interface temperature is assumed to be the melting temperature of pure bismuth for all cases studied. For the Bi-1.0 at.% Sn case the results indicate that a secondary convective cell, driven by solutal gradients, forms near the interface. The magnitude of the velocities in this cell increases with time; this causes increasing solute segregation at the liquid/solid interface.

A study of two statistical methods as applied to shuttle solid rocket booster expenditures

NASA Technical Reports Server (NTRS)

Perlmutter, M.; Huang, Y.; Graves, M.

1974-01-01

The state probability technique and the Monte Carlo technique are applied to finding shuttle solid rocket booster expenditure statistics. For a given attrition rate per launch, the probable number of boosters needed for a given mission of 440 launches is calculated. Several cases are considered, including the elimination of the booster after a maximum of 20 consecutive launches. Also considered is the case where the booster is composed of replaceable components with independent attrition rates. A simple cost analysis is carried out to indicate the number of boosters to build initially, depending on booster costs. Two statistical methods were applied in the analysis: (1) state probability method which consists of defining an appropriate state space for the outcome of the random trials, and (2) model simulation method or the Monte Carlo technique. It was found that the model simulation method was easier to formulate while the state probability method required less computing time and was more accurate.

Melting curve of SiO2 at multimegabar pressures: implications for gas giants and super-Earths.

PubMed

González-Cataldo, Felipe; Davis, Sergio; Gutiérrez, Gonzalo

2016-05-23

Ultrahigh-pressure phase boundary between solid and liquid SiO2 is still quite unclear. Here we present predictions of silica melting curve for the multimegabar pressure regime, as obtained from first principles molecular dynamics simulations. We calculate the melting temperatures from three high pressure phases of silica (pyrite-, cotunnite-, and Fe2P-type SiO2) at different pressures using the Z method. The computed melting curve is found to rise abruptly around 330 GPa, an increase not previously reported by any melting simulations. This is in close agreement with recent experiments reporting the α-PbO2-pyrite transition around this pressure. The predicted phase diagram indicates that silica could be one of the dominant components of the rocky cores of gas giants, as it remains solid at the core of our Solar System's gas giants. These results are also relevant to model the interior structure and evolution of massive super-Earths.

Melting curve of SiO2 at multimegabar pressures: implications for gas giants and super-Earths

PubMed Central

González-Cataldo, Felipe; Davis, Sergio; Gutiérrez, Gonzalo

2016-01-01

Ultrahigh-pressure phase boundary between solid and liquid SiO2 is still quite unclear. Here we present predictions of silica melting curve for the multimegabar pressure regime, as obtained from first principles molecular dynamics simulations. We calculate the melting temperatures from three high pressure phases of silica (pyrite-, cotunnite-, and Fe2P-type SiO2) at different pressures using the Z method. The computed melting curve is found to rise abruptly around 330 GPa, an increase not previously reported by any melting simulations. This is in close agreement with recent experiments reporting the α-PbO2–pyrite transition around this pressure. The predicted phase diagram indicates that silica could be one of the dominant components of the rocky cores of gas giants, as it remains solid at the core of our Solar System’s gas giants. These results are also relevant to model the interior structure and evolution of massive super-Earths. PMID:27210813

Modeling of Cluster-Induced Turbulence in Particle-Laden Channel Flow

NASA Astrophysics Data System (ADS)

Baker, Michael; Capecelatro, Jesse; Kong, Bo; Fox, Rodney; Desjardins, Olivier

2017-11-01

A phenomenon often observed in gas-solid flows is the formation of mesoscale clusters of particles due to the relative motion between the solid and fluid phases that is sustained through the dampening of collisional particle motion from interphase momentum coupling inside these clusters. The formation of such sustained clusters, leading to cluster-induced turbulence (CIT), can have a significant impact in industrial processes, particularly in regards to mixing, reaction progress, and heat transfer. Both Euler-Lagrange (EL) and Euler-Euler anisotropic Gaussian (EE-AG) approaches are used in this work to perform mesoscale simulations of CIT in fully developed gas-particle channel flow. The results from these simulations are applied in the development of a two-phase Reynolds-Averaged Navier-Stokes (RANS) model to capture the wall-normal flow characteristics in a less computationally expensive manner. Parameters such as mass loading, particle size, and gas velocity are varied to examine their respective impact on cluster formation and turbulence statistics. Acknowledging support from the NSF (AN:1437865).

Effects of Initial Particle Distribution on an Energetic Dispersal of Particles

NASA Astrophysics Data System (ADS)

Rollin, Bertrand; Ouellet, Frederick; Koneru, Rahul; Garno, Joshua; Durant, Bradford

2017-11-01

Accurate predictions of the late time solid particle cloud distribution ensuing an explosive dispersal of particles is an extremely challenging problem for compressible multiphase flow simulations. The source of this difficulty is twofold: (i) The complex sequence of events taking place. Indeed, as the blast wave crosses the surrounding layer of particles, compaction occurs shortly before particles disperse radially at high speed. Then, during the dispersion phase, complex multiphase interactions occurs between particles and detonation products. (ii) Precise characterization of the explosive and particle distribution is virtually impossible. In this numerical experiment, we focus on the sensitivity of late time particle cloud distributions relative to carefully designed initial distributions, assuming the explosive is well described. Using point particle simulations, we study the case of a bed of glass particles surrounding an explosive. Constraining our simulations to relatively low initial volume fractions to prevent reaching of the close packing limit, we seek to describe qualitatively and quantitatively the late time dependency of a solid particle cloud on its distribution before the energy release of an explosive. This work was supported by the U.S. DoE, NNSA, Advanced Simulation and Computing Program, as a Cooperative Agreement under the Predictive Science Academic Alliance Program, under Contract No. DE-NA0002378.

Investigation of CO 2 capture using solid sorbents in a fluidized bed reactor: Cold flow hydrodynamics

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

Li, Tingwen; Dietiker, Jean -Francois; Rogers, William

2016-07-29

Both experimental tests and numerical simulations were conducted to investigate the fluidization behavior of a solid CO 2 sorbent with a mean diameter of 100 μm and density of about 480 kg/m, which belongs to Geldart's Group A powder. A carefully designed fluidized bed facility was used to perform a series of experimental tests to study the flow hydrodynamics. Numerical simulations using the two-fluid model indicated that the grid resolution has a significant impact on the bed expansion and bubbling flow behavior. Due to the limited computational resource, no good grid independent results were achieved using the standard models asmore » far as the bed expansion is concerned. In addition, all simulations tended to under-predict the bubble size substantially. Effects of various model settings including both numerical and physical parameters have been investigated with no significant improvement observed. The latest filtered sub-grid drag model was then tested in the numerical simulations. Compared to the standard drag model, the filtered drag model with two markers not only predicted reasonable bed expansion but also yielded realistic bubbling behavior. As a result, a grid sensitivity study was conducted for the filtered sub-grid model and its applicability and limitation were discussed.« less

Effects of using two- versus three-dimensional computational modeling of fluidized beds Part I, hydrodynamics

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

Xie, Nan; Battaglia, Francine; Pannala, Sreekanth

2008-01-01

Simulations of fluidized beds are performed to study and determine the effect on the use of coordinate systems and geometrical configurations to model fluidized bed reactors. Computational fluid dynamics is employed for an Eulerian-Eulerian model, which represents each phase as an interspersed continuum. The transport equation for granular temperature is solved and a hyperbolic tangent function is used to provide a smooth transition between the plastic and viscous regimes for the solid phase. The aim of the present work is to show the range of validity for employing simulations based on a 2D Cartesian coordinate system to approximate both cylindricalmore » and rectangular fluidized beds. Three different fluidization regimes, bubbling, slugging and turbulent regimes, are investigated and the results of 2D and 3D simulations are presented for both cylindrical and rectangular domains. The results demonstrate that a 2D Cartesian system can be used to successfully simulate and predict a bubbling regime. However, caution must be exercised when using 2D Cartesian coordinates for other fluidized regimes. A budget analysis that explains all the differences in detail is presented in Part II [N. Xie, F. Battaglia, S. Pannala, Effects of Using Two-Versus Three-Dimensional Computational Modeling of Fluidized Beds: Part II, budget analysis, 182 (1) (2007) 14] to complement the hydrodynamic theory of this paper.« less

Data communication network at the ASRM facility

NASA Astrophysics Data System (ADS)

Moorhead, Robert J., II; Smith, Wayne D.

1993-08-01

This report describes the simulation of the overall communication network structure for the Advanced Solid Rocket Motor (ASRM) facility being built at Yellow Creek near Iuka, Mississippi as of today. The report is compiled using information received from NASA/MSFC, LMSC, AAD, and RUST Inc. As per the information gathered, the overall network structure will have one logical FDDI ring acting as a backbone for the whole complex. The buildings will be grouped into two categories viz. manufacturing intensive and manufacturing non-intensive. The manufacturing intensive buildings will be connected via FDDI to the Operational Information System (OIS) in the main computing center in B_1000. The manufacturing non-intensive buildings will be connected by 10BASE-FL to the OIS through the Business Information System (BIS) hub in the main computing center. All the devices inside B_1000 will communicate with the BIS. The workcells will be connected to the Area Supervisory Computers (ASCs) through the nearest manufacturing intensive hub and one of the OIS hubs. Comdisco's Block Oriented Network Simulator (BONeS) has been used to simulate the performance of the network. BONeS models a network topology, traffic, data structures, and protocol functions using a graphical interface. The main aim of the simulations was to evaluate the loading of the OIS, the BIS, and the ASCs, and the network links by the traffic generated by the workstations and workcells throughout the site.

Data communication network at the ASRM facility

NASA Technical Reports Server (NTRS)

Moorhead, Robert J., II; Smith, Wayne D.

1993-01-01

This report describes the simulation of the overall communication network structure for the Advanced Solid Rocket Motor (ASRM) facility being built at Yellow Creek near Iuka, Mississippi as of today. The report is compiled using information received from NASA/MSFC, LMSC, AAD, and RUST Inc. As per the information gathered, the overall network structure will have one logical FDDI ring acting as a backbone for the whole complex. The buildings will be grouped into two categories viz. manufacturing intensive and manufacturing non-intensive. The manufacturing intensive buildings will be connected via FDDI to the Operational Information System (OIS) in the main computing center in B_1000. The manufacturing non-intensive buildings will be connected by 10BASE-FL to the OIS through the Business Information System (BIS) hub in the main computing center. All the devices inside B_1000 will communicate with the BIS. The workcells will be connected to the Area Supervisory Computers (ASCs) through the nearest manufacturing intensive hub and one of the OIS hubs. Comdisco's Block Oriented Network Simulator (BONeS) has been used to simulate the performance of the network. BONeS models a network topology, traffic, data structures, and protocol functions using a graphical interface. The main aim of the simulations was to evaluate the loading of the OIS, the BIS, and the ASCs, and the network links by the traffic generated by the workstations and workcells throughout the site.

Calculation of a solid/liquid surface tension: A methodological study

NASA Astrophysics Data System (ADS)

Dreher, T.; Lemarchand, C.; Soulard, L.; Bourasseau, E.; Malfreyt, P.; Pineau, N.

2018-01-01

The surface tension of a model solid/liquid interface constituted of a graphene sheet surrounded by liquid methane has been computed using molecular dynamics in the Kirkwood-Buff formalism. We show that contrary to the fluid/fluid case, the solid/liquid case can lead to different structurations of the first fluid layer, leading to significantly different values of surface tension. Therefore we present a statistical approach that consists in running a series of molecular simulations of similar systems with different initial conditions, leading to a distribution of surface tensions from which an average value and uncertainty can be extracted. Our results suggest that these distributions converge as the system size increases. Besides we show that surface tension is not particularly sensitive to the choice of the potential energy cutoff and that long-range corrections can be neglected contrary to what we observed in the liquid/vapour interfaces. We have not observed the previously reported commensurability effect.

Towards better modelling of drug-loading in solid lipid nanoparticles: Molecular dynamics, docking experiments and Gaussian Processes machine learning.

PubMed

Hathout, Rania M; Metwally, Abdelkader A

2016-11-01

This study represents one of the series applying computer-oriented processes and tools in digging for information, analysing data and finally extracting correlations and meaningful outcomes. In this context, binding energies could be used to model and predict the mass of loaded drugs in solid lipid nanoparticles after molecular docking of literature-gathered drugs using MOE® software package on molecularly simulated tripalmitin matrices using GROMACS®. Consequently, Gaussian processes as a supervised machine learning artificial intelligence technique were used to correlate the drugs' descriptors (e.g. M.W., xLogP, TPSA and fragment complexity) with their molecular docking binding energies. Lower percentage bias was obtained compared to previous studies which allows the accurate estimation of the loaded mass of any drug in the investigated solid lipid nanoparticles by just projecting its chemical structure to its main features (descriptors). Copyright © 2016 Elsevier B.V. All rights reserved.

Number of discernible object colors is a conundrum.

PubMed

Masaoka, Kenichiro; Berns, Roy S; Fairchild, Mark D; Moghareh Abed, Farhad

2013-02-01

Widely varying estimates of the number of discernible object colors have been made by using various methods over the past 100 years. To clarify the source of the discrepancies in the previous, inconsistent estimates, the number of discernible object colors is estimated over a wide range of color temperatures and illuminance levels using several chromatic adaptation models, color spaces, and color difference limens. Efficient and accurate models are used to compute optimal-color solids and count the number of discernible colors. A comprehensive simulation reveals limitations in the ability of current color appearance models to estimate the number of discernible colors even if the color solid is smaller than the optimal-color solid. The estimates depend on the color appearance model, color space, and color difference limen used. The fundamental problem lies in the von Kries-type chromatic adaptation transforms, which have an unknown effect on the ranking of the number of discernible colors at different color temperatures.

Qualitative numerical study of simultaneous high-G-intensified gas–solids contact, separation and segregation in a bi-disperse rotating fluidized bed in a vortex chamber

DOE PAGES

De Wilde, Juray; Richards, George; Benyahia, Sofiane

2016-05-13

Coupled discrete particle method – computational fluid dynamics simulations are carried out to demonstrate the potential of combined high-G-intensified gas-solids contact, gas-solids separation and segregation in a rotating fluidized bed in a static vortex chamber. A case study with two distinct types of particles is focused on. When feeding solids using a standard solids inlet design, a dense and uniform rotating fluidized bed is formed, guaranteeing intense gas-solids contact. The presence of both types of particles near the chimney region reduces, however, the strength of the central vortex and is detrimental for separation and segregation. Optimization of the solids inletmore » design is required, as illustrated by stopping the solids feeding. High-G separation and segregation of the batch of particles is demonstrated, as the strength of the central vortex is restored. The flexibility with respect to the gas flow rate of the bed density and uniformity and of the gas-solids separation and segregation is demonstrated, a unique feature of vortex chamber generated rotating fluidized beds. With the particles considered in this case study, turbulent dispersion by large eddies in the gas phase is shown to have only a minor impact on the height of the inner bed of small/light particles.« less

The Gibbs free energy of homogeneous nucleation: From atomistic nuclei to the planar limit.

PubMed

Cheng, Bingqing; Tribello, Gareth A; Ceriotti, Michele

2017-09-14

In this paper we discuss how the information contained in atomistic simulations of homogeneous nucleation should be used when fitting the parameters in macroscopic nucleation models. We show how the number of solid and liquid atoms in such simulations can be determined unambiguously by using a Gibbs dividing surface and how the free energy as a function of the number of solid atoms in the nucleus can thus be extracted. We then show that the parameters (the chemical potential, the interfacial free energy, and a Tolman correction) of a model based on classical nucleation theory can be fitted using the information contained in these free-energy profiles but that the parameters in such models are highly correlated. This correlation is unfortunate as it ensures that small errors in the computed free energy surface can give rise to large errors in the extrapolated properties of the fitted model. To resolve this problem we thus propose a method for fitting macroscopic nucleation models that uses simulations of planar interfaces and simulations of three-dimensional nuclei in tandem. We show that when the chemical potentials and the interface energy are pinned to their planar-interface values, more precise estimates for the Tolman length are obtained. Extrapolating the free energy profile obtained from small simulation boxes to larger nuclei is thus more reliable.

Nuclear and Particle Physics Simulations: The Consortium of Upper-Level Physics Software

NASA Astrophysics Data System (ADS)

Bigelow, Roberta; Moloney, Michael J.; Philpott, John; Rothberg, Joseph

1995-06-01

The Consortium for Upper Level Physics Software (CUPS) has developed a comprehensive series of Nine Book/Software packages that Wiley will publish in FY `95 and `96. CUPS is an international group of 27 physicists, all with extensive backgrounds in the research, teaching, and development of instructional software. The project is being supported by the National Science Foundation (PHY-9014548), and it has received other support from the IBM Corp., Apple Computer Corp., and George Mason University. The Simulations being developed are: Astrophysics, Classical Mechanics, Electricity & Magnetism, Modern Physics, Nuclear and Particle Physics, Quantum Mechanics, Solid State, Thermal and Statistical, and Wave and Optics.

The ALE Discontinuous Galerkin Method for the Simulatio of Air Flow Through Pulsating Human Vocal Folds

NASA Astrophysics Data System (ADS)

Feistauer, Miloslav; Kučera, Václav; Prokopová, Jaroslav; Horáček, Jaromír

2010-09-01

The aim of this work is the simulation of viscous compressible flows in human vocal folds during phonation. The computational domain is a bounded subset of IR2, whose geometry mimics the shape of the human larynx. During phonation, parts of the solid impermeable walls are moving in a prescribed manner, thus simulating the opening and closing of the vocal chords. As the governing equations we take the compressible Navier-Stokes equations in ALE form. Space semidiscretization is carried out by the discontinuous Galerkin method combined with a linearized semi-implicit approach. Numerical experiments are performed with the resulting scheme.

Computer Models Simulate Fine Particle Dispersion

NASA Technical Reports Server (NTRS)

2010-01-01

Through a NASA Seed Fund partnership with DEM Solutions Inc., of Lebanon, New Hampshire, scientists at Kennedy Space Center refined existing software to study the electrostatic phenomena of granular and bulk materials as they apply to planetary surfaces. The software, EDEM, allows users to import particles and obtain accurate representations of their shapes for modeling purposes, such as simulating bulk solids behavior, and was enhanced to be able to more accurately model fine, abrasive, cohesive particles. These new EDEM capabilities can be applied in many industries unrelated to space exploration and have been adopted by several prominent U.S. companies, including John Deere, Pfizer, and Procter & Gamble.

Multi-d CFD Modeling of a Free-piston Stirling Convertor at NASA Glenn

NASA Technical Reports Server (NTRS)

Wilson, Scott D.; Dyson, Rodger W.; Tew, Roy C.; Ibrahim, Mounir B.

2004-01-01

A high efficiency Stirling Radioisotope Generator (SRG) is being developed for possible use in long duration space science missions. NASA s advanced technology goals for next generation Stirling convertors include increasing the Carnot efficiency and percent of Carnot efficiency. To help achieve these goals, a multidimensional Computational Fluid Dynamics (CFD) code is being developed to numerically model unsteady fluid flow and heat transfer phenomena of the oscillating working gas inside Stirling convertors. Simulations of the Stirling convertors for the SRG will help characterize the thermodynamic losses resulting from fluid flow and heat transfer between the working gas and solid walls. The current CFD simulation represents approximated 2-dimensional convertor geometry. The simulation solves the Navier Stokes equations for an ideal helium gas oscillating at low speeds. The current simulation results are discussed.

Towards Full Aircraft Airframe Noise Prediction: Detached Eddy Simulations

NASA Technical Reports Server (NTRS)

Khorrami, Mehdi R.; Mineck, Raymond E.

2014-01-01

Results from a computational study on the aeroacoustic characteristics of an 18%-scale, semi-span Gulf-stream aircraft model are presented in this paper. NASA's FUN3D unstructured compressible Navier-Stokes solver was used to perform steady and unsteady simulations of the flow field associated with this high-fidelity aircraft model. Solutions were obtained for free-air at a Mach number of 0.2 with the flap deflected at 39 deg, with the main gear off and on (the two baseline configurations). Initially, the study focused on accurately predicting the prominent noise sources at both flap tips for the baseline configuration with deployed flap only. Building upon the experience gained from this initial effort, subsequent work involved the full landing configuration with both flap and main landing gear deployed. For the unsteady computations, we capitalized on the Detached Eddy Simulation capability of FUN3D to capture the complex time-dependent flow features associated with the flap and main gear. To resolve the noise sources over a broad frequency range, the tailored grid was very dense near the flap inboard and outboard tips and the region surrounding the gear. Extensive comparison of the computed steady and unsteady surface pressures with wind tunnel measurements showed good agreement for the global aerodynamic characteristics and the local flow field at the flap inboard tip. However, the computed pressure coefficients indicated that a zone of separated flow that forms in the vicinity of the outboard tip is larger in extent along the flap span and chord than measurements suggest. Computed farfield acoustic characteristics from a FW-H integral approach that used the simulated pressures on the model solid surface were in excellent agreement with corresponding measurements.

Study on the CFD simulation of refrigerated container

NASA Astrophysics Data System (ADS)

Arif Budiyanto, Muhammad; Shinoda, Takeshi; Nasruddin

2017-10-01

The objective this study is to performed Computational Fluid Dynamic (CFD) simulation of refrigerated container in the container port. Refrigerated container is a thermal cargo container constructed from an insulation wall to carry kind of perishable goods. CFD simulation was carried out use cross sectional of container walls to predict surface temperatures of refrigerated container and to estimate its cooling load. The simulation model is based on the solution of the partial differential equations governing the fluid flow and heat transfer processes. The physical model of heat-transfer processes considered in this simulation are consist of solar radiation from the sun, heat conduction on the container walls, heat convection on the container surfaces and thermal radiation among the solid surfaces. The validation of simulation model was assessed uses surface temperatures at center points on each container walls obtained from the measurement experimentation in the previous study. The results shows the surface temperatures of simulation model has good agreement with the measurement data on all container walls.

Lattice Boltzmann accelerated direct simulation Monte Carlo for dilute gas flow simulations.

PubMed

Di Staso, G; Clercx, H J H; Succi, S; Toschi, F

2016-11-13

Hybrid particle-continuum computational frameworks permit the simulation of gas flows by locally adjusting the resolution to the degree of non-equilibrium displayed by the flow in different regions of space and time. In this work, we present a new scheme that couples the direct simulation Monte Carlo (DSMC) with the lattice Boltzmann (LB) method in the limit of isothermal flows. The former handles strong non-equilibrium effects, as they typically occur in the vicinity of solid boundaries, whereas the latter is in charge of the bulk flow, where non-equilibrium can be dealt with perturbatively, i.e. according to Navier-Stokes hydrodynamics. The proposed concurrent multiscale method is applied to the dilute gas Couette flow, showing major computational gains when compared with the full DSMC scenarios. In addition, it is shown that the coupling with LB in the bulk flow can speed up the DSMC treatment of the Knudsen layer with respect to the full DSMC case. In other words, LB acts as a DSMC accelerator.This article is part of the themed issue 'Multiscale modelling at the physics-chemistry-biology interface'. © 2016 The Author(s).

Kinetic Monte Carlo simulations for transient thermal fields: Computational methodology and application to the submicrosecond laser processes in implanted silicon.

PubMed

Fisicaro, G; Pelaz, L; Lopez, P; La Magna, A

2012-09-01

Pulsed laser irradiation of damaged solids promotes ultrafast nonequilibrium kinetics, on the submicrosecond scale, leading to microscopic modifications of the material state. Reliable theoretical predictions of this evolution can be achieved only by simulating particle interactions in the presence of large and transient gradients of the thermal field. We propose a kinetic Monte Carlo (KMC) method for the simulation of damaged systems in the extremely far-from-equilibrium conditions caused by the laser irradiation. The reference systems are nonideal crystals containing point defect excesses, an order of magnitude larger than the equilibrium density, due to a preirradiation ion implantation process. The thermal and, eventual, melting problem is solved within the phase-field methodology, and the numerical solutions for the space- and time-dependent thermal field were then dynamically coupled to the KMC code. The formalism, implementation, and related tests of our computational code are discussed in detail. As an application example we analyze the evolution of the defect system caused by P ion implantation in Si under nanosecond pulsed irradiation. The simulation results suggest a significant annihilation of the implantation damage which can be well controlled by the laser fluence.

Micromechanical Aspects of Hydraulic Fracturing Processes

NASA Astrophysics Data System (ADS)

Galindo-torres, S. A.; Behraftar, S.; Scheuermann, A.; Li, L.; Williams, D.

2014-12-01

A micromechanical model is developed to simulate the hydraulic fracturing process. The model comprises two key components. Firstly, the solid matrix, assumed as a rock mass with pre-fabricated cracks, is represented by an array of bonded particles simulated by the Discrete Element Model (DEM)[1]. The interaction is ruled by the spheropolyhedra method, which was introduced by the authors previously and has been shown to realistically represent many of the features found in fracturing and communition processes. The second component is the fluid, which is modelled by the Lattice Boltzmann Method (LBM). It was recently coupled with the spheropolyhedra by the authors and validated. An advantage of this coupled LBM-DEM model is the control of many of the parameters of the fracturing fluid, such as its viscosity and the injection rate. To the best of the authors' knowledge this is the first application of such a coupled scheme for studying hydraulic fracturing[2]. In this first implementation, results are presented for a two-dimensional situation. Fig. 1 shows one snapshot of the LBM-DEM coupled simulation for the hydraulic fracturing where the elements with broken bonds can be identified and the fracture geometry quantified. The simulation involves a variation of the underground stress, particularly the difference between the two principal components of the stress tensor, to explore the effect on the fracture path. A second study focuses on the fluid viscosity to examine the effect of the time scales of different injection plans on the fracture geometry. The developed tool and the presented results have important implications for future studies of the hydraulic fracturing process and technology. references 1. Galindo-Torres, S.A., et al., Breaking processes in three-dimensional bonded granular materials with general shapes. Computer Physics Communications, 2012. 183(2): p. 266-277. 2. Galindo-Torres, S.A., A coupled Discrete Element Lattice Boltzmann Method for the simulation of fluid-solid interaction with particles of general shapes. Computer Methods in Applied Mechanics and Engineering, 2013. 265(0): p. 107-119.

Hardware simulation of fuel cell/gas turbine hybrids

NASA Astrophysics Data System (ADS)

Smith, Thomas Paul

Hybrid solid oxide fuel cell/gas turbine (SOFC/GT) systems offer high efficiency power generation, but face numerous integration and operability challenges. This dissertation addresses the application of hardware-in-the-loop simulation (HILS) to explore the performance of a solid oxide fuel cell stack and gas turbine when combined into a hybrid system. Specifically, this project entailed developing and demonstrating a methodology for coupling a numerical SOFC subsystem model with a gas turbine that has been modified with supplemental process flow and control paths to mimic a hybrid system. This HILS approach was implemented with the U.S. Department of Energy Hybrid Performance Project (HyPer) located at the National Energy Technology Laboratory. By utilizing HILS the facility provides a cost effective and capable platform for characterizing the response of hybrid systems to dynamic variations in operating conditions. HILS of a hybrid system was accomplished by first interfacing a numerical model with operating gas turbine hardware. The real-time SOFC stack model responds to operating turbine flow conditions in order to predict the level of thermal effluent from the SOFC stack. This simulated level of heating then dynamically sets the turbine's "firing" rate to reflect the stack output heat rate. Second, a high-speed computer system with data acquisition capabilities was integrated with the existing controls and sensors of the turbine facility. In the future, this will allow for the utilization of high-fidelity fuel cell models that infer cell performance parameters while still computing the simulation in real-time. Once the integration of the numeric and the hardware simulation components was completed, HILS experiments were conducted to evaluate hybrid system performance. The testing identified non-intuitive transient responses arising from the large thermal capacitance of the stack that are inherent to hybrid systems. Furthermore, the tests demonstrated the capabilities of HILS as a research tool for investigating the dynamic behavior of SOFC/GT hybrid power generation systems.

Structure and transport properties of nanostructured materials.

PubMed

Sonwane, C G; Li, Q

2005-03-31

In the present manuscript, we have presented the simulation of nanoporous aluminum oxide using a molecular-dynamics approach with recently developed dynamic charge transfer potential using serial/parallel programming techniques (Streitz and Mintmire Phys. Rev. B 1994, 50, 11996). The structures resembling recently invented ordered nanoporous crystalline material, MCM-41/SBA-15 (Kresge et al. Nature 1992, 359, 710), and inverted porous solids (hollow nanospheres) with up to 10 000 atoms were fabricated and studied in the present work. These materials have been used for separation of gases and catalysis. On several occasions including the design of the reactor, the knowledge of surface diffusion is necessary. In the present work, a new method for estimating surface transport of gases based on a hybrid Monte Carlo method with unbiased random walk of tracer atom on the pore surface has been introduced. The nonoverlapping packings used in the present work were fabricated using an algorithm of very slowly settling rigid spheres from a dilute suspension into a randomly packed bed. The algorithm was modified to obtain unimodal, homogeneous Gaussian and segregated bimodal porous solids. The porosity of these solids was varied by densification using an arbitrary function or by coarsening from a highly densified pellet. The surface tortuosity for the densified solids indicated an inverted bell shape curve consistent with the fact that at very high porosities there is a reduction in the connectivity while at low porosities the pores become inaccessible or dead-end. The first passage time distribution approach was found to be more efficient in terms of computation time (fewer tracer atoms needed for the linearity of Einstein's plot). Results by hybrid discrete-continuum simulations were close to the discrete simulations for a boundary layer thickness of 5lambda.

A three-dimensional numerical simulation of cell behavior in a flow chamber based on fluid-solid interaction.

PubMed

Bai, Long; Cui, Yuhong; Zhang, Yixia; Zhao, Na

2014-01-01

The mechanical behavior of blood cells in the vessels has a close relationship with the physical characteristics of the blood and the cells. In this paper, a numerical simulation method was proposed to understand a single-blood cell's behavior in the vessels based on fluid-solid interaction method, which was conducted under adaptive time step and fixed time step, respectively. The main programme was C++ codes, which called FLUENT and ANSYS software, and UDF and APDL acted as a messenger to connect FLUENT and ANSYS for exchanging data. The computing results show: (1) the blood cell moved towards the bottom of the flow chamber in the beginning due to the influence of gravity, then it began to jump up when reached a certain height rather than touching the bottom. It could move downwards again after jump up, the blood cell could keep this way of moving like dancing continuously in the vessels; (2) the blood cell was rolling and deforming all the time; the rotation had oscillatory changes and the deformation became conspicuously when the blood cell was dancing. This new simulation method and results can be widely used in the researches of cytology, blood, cells, etc.

Integrated Thermal Response Tool for Earth Entry Vehicles

NASA Technical Reports Server (NTRS)

Chen, Y.-K.; Milos, F. S.; Partridge, Harry (Technical Monitor)

2001-01-01

A system is presented for multi-dimensional, fully-coupled thermal response modeling of hypersonic entry vehicles. The system consists of a two-dimensional implicit thermal response, pyrolysis and ablation program (TITAN), a commercial finite-element thermal and mechanical analysis code (MARC), and a high fidelity Navier-Stokes equation solver (GIANTS). The simulations performed by this integrated system include hypersonic flow-field, fluid and solid interaction, ablation, shape change, pyrolysis gas generation and flow, and thermal response of heatshield and structure. The thermal response of the ablating and charring heatshield material is simulated using TITAN, and that of the underlying structural is simulated using MARC. The ablating heatshield is treated as an outer boundary condition of the structure, and continuity conditions of temperature and heat flux are imposed at the interface between TITAN and MARC. Aerothermal environments with fluid and solid interaction are predicted by coupling TITAN and GIANTS through surface energy balance equations. With this integrated system, the aerothermal environments for an entry vehicle and the thermal response of both the heatshield and the structure can be obtained simultaneously. Representative computations for a proposed blunt body earth entry vehicle are presented and discussed in detail.

Thermal Response Modeling System for a Mars Sample Return Vehicle

NASA Technical Reports Server (NTRS)

Chen, Y.-K.; Miles, Frank S.; Arnold, Jim (Technical Monitor)

2001-01-01

A multi-dimensional, coupled thermal response modeling system for analysis of hypersonic entry vehicles is presented. The system consists of a high fidelity Navier-Stokes equation solver (GIANTS), a two-dimensional implicit thermal response, pyrolysis and ablation program (TITAN), and a commercial finite-element thermal and mechanical analysis code (MARC). The simulations performed by this integrated system include hypersonic flowfield, fluid and solid interaction, ablation, shape change, pyrolysis gas eneration and flow, and thermal response of heatshield and structure. The thermal response of the heatshield is simulated using TITAN, and that of the underlying structural is simulated using MARC. The ablating heatshield is treated as an outer boundary condition of the structure, and continuity conditions of temperature and heat flux are imposed at the interface between TITAN and MARC. Aerothermal environments with fluid and solid interaction are predicted by coupling TITAN and GIANTS through surface energy balance equations. With this integrated system, the aerothermal environments for an entry vehicle and the thermal response of the entire vehicle can be obtained simultaneously. Representative computations for a flat-faced arc-jet test model and a proposed Mars sample return capsule are presented and discussed.

Thermal Response Modeling System for a Mars Sample Return Vehicle

NASA Technical Reports Server (NTRS)

Chen, Y.-K.; Milos, F. S.

2002-01-01

A multi-dimensional, coupled thermal response modeling system for analysis of hypersonic entry vehicles is presented. The system consists of a high fidelity Navier-Stokes equation solver (GIANTS), a two-dimensional implicit thermal response, pyrolysis and ablation program (TITAN), and a commercial finite element thermal and mechanical analysis code (MARC). The simulations performed by this integrated system include hypersonic flowfield, fluid and solid interaction, ablation, shape change, pyrolysis gas generation and flow, and thermal response of heatshield and structure. The thermal response of the heatshield is simulated using TITAN, and that of the underlying structural is simulated using MARC. The ablating heatshield is treated as an outer boundary condition of the structure, and continuity conditions of temperature and heat flux are imposed at the interface between TITAN and MARC. Aerothermal environments with fluid and solid interaction are predicted by coupling TITAN and GIANTS through surface energy balance equations. With this integrated system, the aerothermal environments for an entry vehicle and the thermal response of the entire vehicle can be obtained simultaneously. Representative computations for a flat-faced arc-jet test model and a proposed Mars sample return capsule are presented and discussed.

A tool to convert CAD models for importation into Geant4

NASA Astrophysics Data System (ADS)

Vuosalo, C.; Carlsmith, D.; Dasu, S.; Palladino, K.; LUX-ZEPLIN Collaboration

2017-10-01

The engineering design of a particle detector is usually performed in a Computer Aided Design (CAD) program, and simulation of the detector’s performance can be done with a Geant4-based program. However, transferring the detector design from the CAD program to Geant4 can be laborious and error-prone. SW2GDML is a tool that reads a design in the popular SOLIDWORKS CAD program and outputs Geometry Description Markup Language (GDML), used by Geant4 for importing and exporting detector geometries. Other methods for outputting CAD designs are available, such as the STEP format, and tools exist to convert these formats into GDML. However, these conversion methods produce very large and unwieldy designs composed of tessellated solids that can reduce Geant4 performance. In contrast, SW2GDML produces compact, human-readable GDML that employs standard geometric shapes rather than tessellated solids. This paper will describe the development and current capabilities of SW2GDML and plans for its enhancement. The aim of this tool is to automate importation of detector engineering models into Geant4-based simulation programs to support rapid, iterative cycles of detector design, simulation, and optimization.

Simulation of radial solute segregation in vertical Bridgman growth of pyridine-doped benzene, a surrogate for binary organic nonlinear optical materials

NASA Astrophysics Data System (ADS)

Lee, Hanjie; Pearlstein, Arne J.

2000-09-01

We present steady axisymmetric computations of solute distributions and radial segregation for vertical Bridgman growth of pyridine-doped benzene, a binary aromatic system with anisotropic solid-phase thermal conductivity, that serves as a model of solute transport in crystal growth of organic nonlinear optical materials. The radial variation of solid-phase mass fraction ( Cs) of pyridine, which is rejected at the growing interface, depends strongly on growth conditions. High growth velocities tend to increase Cs near the centerline, the ampoule wall, or both, and low growth velocities give more nearly uniform radial distributions. The maximum ampoule-wall temperature gradient also affects radial segregation, with convex-to-the-liquid interfaces at small temperature gradients being associated with radially monotonic Cs distributions, and ridged interfaces at higher gradients being associated with nonmonotonic distributions having maxima at the centerline and ampoule wall. Nonuniformity is strongly determined by both interface shape and the nature of the flow near the interface. Solute is transported down to the interface by a large toroidal vortex, and swept radially inward to the centerline by a second, flattened toroidal cell. When the interface is depressed at its junction with the ampoule wall, rejected solute accumulates in the overlying liquid, where convection is relatively weak, resulting in local solute enrichment of the solid. Computations at normal and zero gravity show that for two very similar interface shapes, a maximum in the radial solid-phase solute distribution at the ampoule wall is associated with the interface shape, while the maximum on the centerline is associated with sweeping of solute to the centerline by a vortical flow on the interface. We also show that radial solute segregation depends significantly on whether account is taken of the anisotropy of the solid-phase thermal conductivity. Finally, the computations provide guidance as to the minimum ampoule length required to produce an axially uniform solute distribution over at least part of the length of a boule.

Computational Study of Droplet Trains Impacting a Smooth Solid Surface

NASA Astrophysics Data System (ADS)

Markt, David, Jr.; Pathak, Ashish; Raessi, Mehdi; Lee, Seong-Young; Zhao, Emma

2017-11-01

The study of droplet impingement is vital to understanding the fluid dynamics of fuel injection in modern internal combustion engines. One widely accepted model was proposed by Yarin and Weiss (JFM, 1995), developed from experiments of single trains of ethanol droplets impacting a substrate. The model predicts the onset of splashing and the mass ejected upon splashing. In this study, using an in-house 3D multiphase flow solver, the experiments of Yarin and Weiss were computationally simulated. The experimentally observed splashing threshold was captured by the simulations, thus validating the solver's ability to accurately simulate the splashing dynamics. Then, we performed simulations of cases with multiple droplet trains, which have high relevance to dense fuel sprays, where droplets impact within the spreading diameters of their neighboring droplets, leading to changes in splashing dynamics due to interactions of spreading films. For both single and multi-train simulations the amount of splashed mass was calculated as a function of time, allowing a quantitative comparison between the two cases. Furthermore, using a passive scalar the amount of splashed mass per impinging droplet was also calculated. This work is supported by the Department of Energy, Office of Energy Efficiency and Renewable Energy (EERE) and the Department of Defense, Tank and Automotive Research, Development, and Engineering Center (TARDEC), under Award Number DE-EE0007292.

Shock Simulations of Single-Site Coarse-Grain RDX using the Dissipative Particle Dynamics Method with Reactivity

NASA Astrophysics Data System (ADS)

Sellers, Michael; Lisal, Martin; Schweigert, Igor; Larentzos, James; Brennan, John

2015-06-01

In discrete particle simulations, when an atomistic model is coarse-grained, a trade-off is made: a boost in computational speed for a reduction in accuracy. Dissipative Particle Dynamics (DPD) methods help to recover accuracy in viscous and thermal properties, while giving back a small amount of computational speed. One of the most notable extensions of DPD has been the introduction of chemical reactivity, called DPD-RX. Today, pairing the current evolution of DPD-RX with a coarse-grained potential and its chemical decomposition reactions allows for the simulation of the shock behavior of energetic materials at a timescale faster than an atomistic counterpart. In 2007, Maillet et al. introduced implicit chemical reactivity in DPD through the concept of particle reactors and simulated the decomposition of liquid nitromethane. We have recently extended the DPD-RX method and have applied it to solid hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) under shock conditions using a recently developed single-site coarse-grain model and a reduced RDX decomposition mechanism. A description of the methods used to simulate RDX and its tranition to hot product gases within DPD-RX will be presented. Additionally, examples of the effect of microstructure on shock behavior will be shown. Approved for public release. Distribution is unlimited.

The effect of influent temperature variations in a sedimentation tank for potable water treatment--a computational fluid dynamics study.

PubMed

Goula, Athanasia M; Kostoglou, Margaritis; Karapantsios, Thodoris D; Zouboulis, Anastasios I

2008-07-01

A computational fluid dynamics (CFD) model is used to assess the effect of influent temperature variation on solids settling in a sedimentation tank for potable water treatment. The model is based on the CFD code Fluent and exploits several specific aspects of the potable water application to derive a computational tool much more efficient than the corresponding tools employed to simulate primary and secondary wastewater settling tanks. The linearity of the particle conservation equations allows separate calculations for each particle size class, leading to the uncoupling of the CFD problem from a particular inlet particle size distribution. The usually unknown and difficult to be measured particle density is determined by matching the theoretical to the easily measured experimental total settling efficiency. The present model is adjusted against data from a real sedimentation tank and then it is used to assess the significance of influent temperature variation. It is found that a temperature difference of only 1 degrees C between influent and tank content is enough to induce a density current. When the influent temperature rises, the tank exhibits a rising buoyant plume that changes the direction of the main circular current. This process keeps the particles in suspension and leads to a higher effluent suspended solids concentration, thus, worse settling. As the warmer water keeps coming in, the temperature differential decreases, the current starts going back to its original position, and, thus, the suspended solids concentration decreases.

DONBOL: A computer program for predicting axisymmetric nozzle afterbody pressure distributions and drag at subsonic speeds

NASA Technical Reports Server (NTRS)

Putnam, L. E.

1979-01-01

A Neumann solution for inviscid external flow was coupled to a modified Reshotko-Tucker integral boundary-layer technique, the control volume method of Presz for calculating flow in the separated region, and an inviscid one-dimensional solution for the jet exhaust flow in order to predict axisymmetric nozzle afterbody pressure distributions and drag. The viscous and inviscid flows are solved iteratively until convergence is obtained. A computer algorithm of this procedure was written and is called DONBOL. A description of the computer program and a guide to its use is given. Comparisons of the predictions of this method with experiments show that the method accurately predicts the pressure distributions of boattail afterbodies which have the jet exhaust flow simulated by solid bodies. For nozzle configurations which have the jet exhaust simulated by high-pressure air, the present method significantly underpredicts the magnitude of nozzle pressure drag. This deficiency results because the method neglects the effects of jet plume entrainment. This method is limited to subsonic free-stream Mach numbers below that for which the flow over the body of revolution becomes sonic.

Numerical solution of the Navier-Stokes equations by discontinuous Galerkin method

NASA Astrophysics Data System (ADS)

Krasnov, M. M.; Kuchugov, P. A.; E Ladonkina, M.; E Lutsky, A.; Tishkin, V. F.

2017-02-01

Detailed unstructured grids and numerical methods of high accuracy are frequently used in the numerical simulation of gasdynamic flows in areas with complex geometry. Galerkin method with discontinuous basis functions or Discontinuous Galerkin Method (DGM) works well in dealing with such problems. This approach offers a number of advantages inherent to both finite-element and finite-difference approximations. Moreover, the present paper shows that DGM schemes can be viewed as Godunov method extension to piecewise-polynomial functions. As is known, DGM involves significant computational complexity, and this brings up the question of ensuring the most effective use of all the computational capacity available. In order to speed up the calculations, operator programming method has been applied while creating the computational module. This approach makes possible compact encoding of mathematical formulas and facilitates the porting of programs to parallel architectures, such as NVidia CUDA and Intel Xeon Phi. With the software package, based on DGM, numerical simulations of supersonic flow past solid bodies has been carried out. The numerical results are in good agreement with the experimental ones.

Time averaging of NMR chemical shifts in the MLF peptide in the solid state.

PubMed

De Gortari, Itzam; Portella, Guillem; Salvatella, Xavier; Bajaj, Vikram S; van der Wel, Patrick C A; Yates, Jonathan R; Segall, Matthew D; Pickard, Chris J; Payne, Mike C; Vendruscolo, Michele

2010-05-05

Since experimental measurements of NMR chemical shifts provide time and ensemble averaged values, we investigated how these effects should be included when chemical shifts are computed using density functional theory (DFT). We measured the chemical shifts of the N-formyl-L-methionyl-L-leucyl-L-phenylalanine-OMe (MLF) peptide in the solid state, and then used the X-ray structure to calculate the (13)C chemical shifts using the gauge including projector augmented wave (GIPAW) method, which accounts for the periodic nature of the crystal structure, obtaining an overall accuracy of 4.2 ppm. In order to understand the origin of the difference between experimental and calculated chemical shifts, we carried out first-principles molecular dynamics simulations to characterize the molecular motion of the MLF peptide on the picosecond time scale. We found that (13)C chemical shifts experience very rapid fluctuations of more than 20 ppm that are averaged out over less than 200 fs. Taking account of these fluctuations in the calculation of the chemical shifts resulted in an accuracy of 3.3 ppm. To investigate the effects of averaging over longer time scales we sampled the rotameric states populated by the MLF peptides in the solid state by performing a total of 5 micros classical molecular dynamics simulations. By averaging the chemical shifts over these rotameric states, we increased the accuracy of the chemical shift calculations to 3.0 ppm, with less than 1 ppm error in 10 out of 22 cases. These results suggests that better DFT-based predictions of chemical shifts of peptides and proteins will be achieved by developing improved computational strategies capable of taking into account the averaging process up to the millisecond time scale on which the chemical shift measurements report.

Substellar fragmentation in self-gravitating fluids with a major phase transition

NASA Astrophysics Data System (ADS)

Füglistaler, A.; Pfenniger, D.

2015-06-01

Context. The observation of various ices in cold molecular clouds, the existence of ubiquitous substellar, cold H2 globules in planetary nebulae and supernova remnants, or the mere existence of comets suggest that the physics of very cold interstellar gas might be much richer than usually envisioned. At the extreme of low temperatures (≲10 K), H2 itself is subject to a phase transition crossing the entire cosmic gas density scale. Aims: This well-known, laboratory-based fact motivates us to study the ideal case of a cold neutral gaseous medium in interstellar conditions for which the bulk of the mass, instead of trace elements, is subject to a gas-liquid or gas-solid phase transition. Methods: On the one hand, the equilibrium of general non-ideal fluids is studied using the virial theorem and linear stability analysis. On the other hand, the non-linear dynamics is studied using computer simulations to characterize the expected formation of solid bodies analogous to comets. The simulations are run with a state-of-the-art molecular dynamics code (LAMMPS) using the Lennard-Jones inter-molecular potential. The long-range gravitational forces can be taken into account together with short-range molecular forces with finite limited computational resources, using super-molecules, provided the right scaling is followed. Results: The concept of super-molecule, where the phase transition conditions are preserved by the proper choice of the particle parameters, is tested with computer simulations, allowing us to correctly satisfy the Jeans instability criterion for one-phase fluids. The simulations show that fluids presenting a phase transition are gravitationally unstable as well, independent of the strength of the gravitational potential, producing two distinct kinds of substellar bodies, those dominated by gravity (planetoids) and those dominated by molecular attractive force (comets). Conclusions: Observations, formal analysis, and computer simulations suggest the possibility of the formation of substellar H2 clumps in cold molecular clouds due to the combination of phase transition and gravity. Fluids presenting a phase transition are gravitationally unstable, independent of the strength of the gravitational potential. Arbitrarily small H2 clumps may form even at relatively high temperatures up to 400-600 K, according to virial analysis. The combination of phase transition and gravity may be relevant for a wider range of astrophysical situations, such as proto-planetary disks. Figures 33-44 are available in electronic form at http://www.aanda.org

Numerical simulation of low gravity draining. [computerized simulation of liquid sloshing in cylindrical tanks, and boundary value problems

NASA Technical Reports Server (NTRS)

Bizzell, G. D.; Crane, G. E.

1976-01-01

A boundary value problem was solved numerically for a liquid that is assumed to be inviscid and incompressible, having a motion that is irrotational and axisymmetric, and having a constant (5 degrees) solid-liquid contact angle. The avoidance of excessive mesh distortion, encountered with strictly Lagrangian or Eulerian kinematics, was achieved by introducing an auxiliary kinematic velocity field along the free surface in order to vary the trajectories used in integrating the ordinary differential equations simulating the moving boundary. The computation of the velocity potential was based upon a nonuniform triangular mesh which was automatically revised to varying depths to accommodate the motion of the free surface. These methods permitted calculation of draining induced axisymmetric slosh through the many (or fractional) finite amplitude oscillations that can occur depending upon the balance of draining, gravitational, and surface tension forces. Velocity fields, evolution of the free surface with time, and liquid residual volumes were computed for three and one half decades of Weber number and for two Bond numbers, tank fill levels, and drain radii. Comparisons with experimental data are very satisfactory.

A Modular Implementation for the Simulation of 1D and 2D Solid-State NMR Spectra of Quadrupolar Nuclei in the Virtual Multifrequency Spectrometer-Draw Graphical Interface.

PubMed

Presti, Davide; Pedone, Alfonso; Licari, Daniele; Barone, Vincenzo

2017-05-09

We present the implementation of the solid state (SoS)NMR module for the simulation of several 1D and 2D NMR spectra of all the elements in the periodic table in the virtual multifrequency spectrometer (VMS). This module is fully integrated with the graphical user interface of VMS (VMS-Draw) [Licari et al., J. Comput. Chem. 36, 2015, 321-334], a freeware tool which allows a user-friendly handling of structures and analyses of advanced spectroscopical properties of chemical compounds-from model systems to real-world applications. Besides the numerous modules already available in VMS for the study of electronic, optical, vibrational, vibronic, and EPR properties, here the simulation of NMR spectra is presented with a particular emphasis on those techniques usually employed to investigate solid state systems. The SoSNMR module benefits from its ability to work under both periodic and nonperiodic conditions, such that small molecules/molecular clusters can be treated, as well as extended three-dimensional systems enforcing (or not) translational periodicity. These features allow VMS to simulate spectra resulting from NMR calculations by some popular quantum chemistry codes, namely Gaussian09/16, Castep, and Quantum Espresso. The effectiveness of the SoSNMR module of VMS is examined throughout the manuscript, and applied to simulate 1D static, MAS, and VAS NMR spectra as well as 2D correlation (90°, MAS) and MQMAS spectra of active NMR nuclei embedded in different amorphous and crystalline systems of actual interest in chemistry and material science. Finally, the program is able to simulate the spectra of both the total ensemble of spin-active nuclei present in the system and of subensembles differentiated depending on the chemical environment of the first and second coordination sphere in a very general way applicable to any kind of systems.

Computer-program documentation of an interactive-accounting model to simulate streamflow, water quality, and water-supply operations in a river basin

USGS Publications Warehouse

Burns, A.W.

1988-01-01

This report describes an interactive-accounting model used to simulate streamflow, chemical-constituent concentrations and loads, and water-supply operations in a river basin. The model uses regression equations to compute flow from incremental (internode) drainage areas. Conservative chemical constituents (typically dissolved solids) also are computed from regression equations. Both flow and water quality loads are accumulated downstream. Optionally, the model simulates the water use and the simplified groundwater systems of a basin. Water users include agricultural, municipal, industrial, and in-stream users , and reservoir operators. Water users list their potential water sources, including direct diversions, groundwater pumpage, interbasin imports, or reservoir releases, in the order in which they will be used. Direct diversions conform to basinwide water law priorities. The model is interactive, and although the input data exist in files, the user can modify them interactively. A major feature of the model is its color-graphic-output options. This report includes a description of the model, organizational charts of subroutines, and examples of the graphics. Detailed format instructions for the input data, example files of input data, definitions of program variables, and listing of the FORTRAN source code are Attachments to the report. (USGS)

Experimental and computational laser tissue welding using a protein patch.

PubMed

Small, W; Heredia, N J; Maitland, D J; Eder, D C; Celliers, P M; Da Silva, L B; London, R A; Matthews, D L

1998-01-01

An in vitro study of laser tissue welding mediated with a dye-enhanced protein patch was conducted. Fresh sections of porcine aorta were used for the experiments. Arteriotomies were treated using an indocyanine green dye-enhanced collagen patch activated by an 805-nm continuous-wave fiber-delivered diode laser. Temperature histories of the surface of the weld site were obtained using a hollow glass optical fiber-based two-color infrared thermometer. The experimental effort was complemented by simulations with the LATIS (LAser-TISsue) computer code, which uses coupled Monte Carlo, thermal transport, and mass transport models. Comparison of simulated and experimental thermal data indicated that evaporative cooling clamped the surface temperature of the weld site below 100 °C. For fluences of approximately 200 J/cm2, peak surface temperatures averaged 74°C and acute burst strengths consistently exceeded 0.14×106 dyn/cm (hoop tension). The combination of experimental and simulation results showed that the inclusion of water transport and evaporative losses in the computer code has a significant impact on the thermal distributions and hydration levels throughout the tissue volume. The solid-matrix protein patch provided a means of controllable energy delivery and yielded consistently strong welds. © 1998 Society of Photo-Optical Instrumentation Engineers.

Field scale DNAPLs transport under nonequilibrium sorption conditions.

PubMed

Ahmed, Ashraf A; Chen, Daoyi

2006-01-01

The purpose of this work is to study the desorption of dense nonaqueous phase liquids (DNAPLs), TCE in particular, from solid particles in field scale heterogeneous aquifers upon their remediation. A computer program, capable of simulating the fate and transport of NAPLs in porous media, has been developed to work under nonequilibrium sorption conditions. The model has been applied to a field scale site at Hill Air Force Base, Utah, which has been contaminated by DNAPLs. The simulated domain was 155 ft (47.25 m) long, 60 ft (18.29 m) wide, and 15.5 ft (4.72 m) thick. This thickness represents only the saturated zone of the aquifer. Changes in permeability, grain size distribution, and sorptive properties throughout the site have been incorporated into the model. Immediately after the aquifer cleanup, the DNAPL concentration in the aqueous phase was assumed to be zero, and this was considered the start-off time for the simulation. Results show that, with an increase in time, the TCE diffused out of the solid particles, forming a plume. The rate of contaminant diffusion was observed to be very fast at the start, followed by a very slow stage, with a number of years required for substantial desorption of the contaminant from the solid particles. There were local variations in contaminant concentration in the fluid phase across the site due to aquifer heterogeneity. A comparison between numerical results and water samples taken from the site after the end of the cleanup operation is also presented.

Output-Based Adaptive Meshing Applied to Space Launch System Booster Separation Analysis

NASA Technical Reports Server (NTRS)

Dalle, Derek J.; Rogers, Stuart E.

2015-01-01

This paper presents details of Computational Fluid Dynamic (CFD) simulations of the Space Launch System during solid-rocket booster separation using the Cart3D inviscid code with comparisons to Overflow viscous CFD results and a wind tunnel test performed at NASA Langley Research Center's Unitary PlanWind Tunnel. The Space Launch System (SLS) launch vehicle includes two solid-rocket boosters that burn out before the primary core stage and thus must be discarded during the ascent trajectory. The main challenges for creating an aerodynamic database for this separation event are the large number of basis variables (including orientation of the core, relative position and orientation of the boosters, and rocket thrust levels) and the complex flow caused by the booster separation motors. The solid-rocket boosters are modified from their form when used with the Space Shuttle Launch Vehicle, which has a rich flight history. However, the differences between the SLS core and the Space Shuttle External Tank result in the boosters separating with much narrower clearances, and so reducing aerodynamic uncertainty is necessary to clear the integrated system for flight. This paper discusses an approach that has been developed to analyze about 6000 wind tunnel simulations and 5000 flight vehicle simulations using Cart3D in adaptive-meshing mode. In addition, a discussion is presented of Overflow viscous CFD runs used for uncertainty quantification. Finally, the article presents lessons learned and improvements that will be implemented in future separation databases.

Adatom lifetime in film growth at solid surfaces in the framework of the Johnson Mehl Avrami Kolmogorov model

NASA Astrophysics Data System (ADS)

Tomellini, M.; Fanfoni, M.

1999-10-01

On the basis of the quasi-static approximation and for simultaneous nucleation the adatom lifetime, τ, during film growth at solid surfaces has been computed by Monte Carlo (MC) simulation. The quantity DN0τ, N0 and D being respectively the cluster density and the adatom diffusion coefficient, is found to depend upon the portion of surface covered by clusters and, very weakly, on N0. Moreover, a stochastic approach based on the Johnson-Mehl-Avrami-Kolmogorov (JMAK) theory has been developed to obtain the analytical expression of the MC curve. The collision factor of the mean island has been calculated and compared with those previously obtained from the uniform depletion approximation and the lattice approximation.

Computational Simulation of the Pulmonary Arteries and its Role in the Study of Pediatric Pulmonary Hypertension

PubMed Central

Hunter, Kendall S.; Feinstein, Jeffrey A.; Ivy, D. Dunbar; Shandas, Robin

2010-01-01

The hemodynamic state of the pulmonary arteries is challenging to routinely measure in children due to the vascular circuit's position in the lungs. The resulting relative scarcity of quantitative clinical diagnostic and prognostic information impairs management of diseases such as pulmonary hypertension, or high blood pressure of the pulmonary circuit, and invites new techniques of measurement. Here we examine recent applications of macro-scale computational mechanics methods for fluids and solids – traditionally used by engineers in the design and virtual testing of complex metal and composite structures – applied to study the pulmonary vasculature, both in healthy and diseased states. In four subject areas, we briefly outline advances in computational methodology and provide examples of clinical relevance. PMID:21499523

A Multiphysics Finite Element and Peridynamics Model of Dielectric Breakdown

DTIC Science & Technology

2017-09-01

A method for simulating dielectric breakdown in solid materials is presented that couples electro-quasi-statics, the adiabatic heat equation, and...temperatures or high strains. The Kelvin force computation used in the method is verified against a 1-D solution and the linearization scheme used to treat the...plane problems, a 2-D composite capacitor with a conductive flaw, and a 3-D point–plane problem. The results show that the method is capable of

Statistical Moments in Variable Density Incompressible Mixing Flows

DTIC Science & Technology

2015-08-28

front tracking method: Verification and application to simulation of the primary breakup of a liquid jet . SIAM J. Sci. Comput., 33:1505–1524, 2011. [15... elliptic problem. In case of failure, Generalized Minimal Residual (GMRES) method [78] is used instead. Then update face velocities as follows: u n+1...of the ACM Solid and Physical Modeling Symposium, pages 159–170, 2008. [51] D. D. Joseph. Fluid dynamics of two miscible liquids with diffusion and

Exploring the Temperature Dependent Solid-State ALC Spectrum of the C6H6Mu• Radical with Ab-Initio Simulation Techniques

NASA Astrophysics Data System (ADS)

Sturniolo, S.; Liborio, L.; Pratt, F. L.; Cottrell, S. P.; Jochym, D. B.; Montanari, B.

The longitudinal field Avoided Level Crossing (ALC) muon spectrum of crystalline benzene is found to exhibit multiple complex features that strongly depend on temperature. In this work, a number of different computational techniques were used in conjunction to explain this behavior. An overall picture emerges in which the spectrum appears to be the result of an interplay of multiple dynamical effects, both classical and quantum mechanical.

Advanced DPSM approach for modeling ultrasonic wave scattering in an arbitrary geometry

NASA Astrophysics Data System (ADS)

Yadav, Susheel K.; Banerjee, Sourav; Kundu, Tribikram

2011-04-01

Several techniques are used to diagnose structural damages. In the ultrasonic technique structures are tested by analyzing ultrasonic signals scattered by damages. The interpretation of these signals requires a good understanding of the interaction between ultrasonic waves and structures. Therefore, researchers need analytical or numerical techniques to have a clear understanding of the interaction between ultrasonic waves and structural damage. However, modeling of wave scattering phenomenon by conventional numerical techniques such as finite element method requires very fine mesh at high frequencies necessitating heavy computational power. Distributed point source method (DPSM) is a newly developed robust mesh free technique to simulate ultrasonic, electrostatic and electromagnetic fields. In most of the previous studies the DPSM technique has been applied to model two dimensional surface geometries and simple three dimensional scatterer geometries. It was difficult to perform the analysis for complex three dimensional geometries. This technique has been extended to model wave scattering in an arbitrary geometry. In this paper a channel section idealized as a thin solid plate with several rivet holes is formulated. The simulation has been carried out with and without cracks near the rivet holes. Further, a comparison study has been also carried out to characterize the crack. A computer code has been developed in C for modeling the ultrasonic field in a solid plate with and without cracks near the rivet holes.

Morphological and Electrochemical Characterization of Nanostructured Li 4Ti 5O 12 Electrodes Using Multiple Imaging Mode Synchrotron X-ray Computed Tomography

DOE PAGES

Kashkooli, Ali Ghorbani; Foreman, Evan; Farhad, Siamak; ...

2017-09-21

In this study, synchrotron X-ray computed tomography has been utilized using two different imaging modes, absorption and Zernike phase contrast, to reconstruct the real three-dimensional (3D) morphology of nanostructured Li 4Ti 5O 12 (LTO) electrodes. The morphology of the high atomic number active material has been obtained using the absorption contrast mode, whereas the percolated solid network composed of active material and carbon-doped polymer binder domain (CBD) has been obtained using the Zernike phase contrast mode. The 3D absorption contrast image revealed that some LTO nano-particles tend to agglomerate and form secondary micro-sized particles with varying degrees of sphericity. Themore » tortuosity of electrode’s pore and solid phases were found to have directional dependence, different from Bruggeman’s tortuosity commonly used in macro-homogeneous models. The electrode’s heterogeneous structure was investigated by developing a numerical model to simulate galvanostatic discharge process using the Zernike phase contrast mode. The inclusion of CBD in the Zernike phase contrast results in an integrated percolated network of active material and CBD that is highly suited for continuum modeling. As a result, the simulation results highlight the importance of using the real 3D geometry since the spatial distribution of physical and electrochemical properties have a strong non-uniformity due to microstructural heterogeneities.« less

A universal preconditioner for simulating condensed phase materials.

PubMed

Packwood, David; Kermode, James; Mones, Letif; Bernstein, Noam; Woolley, John; Gould, Nicholas; Ortner, Christoph; Csányi, Gábor

2016-04-28

We introduce a universal sparse preconditioner that accelerates geometry optimisation and saddle point search tasks that are common in the atomic scale simulation of materials. Our preconditioner is based on the neighbourhood structure and we demonstrate the gain in computational efficiency in a wide range of materials that include metals, insulators, and molecular solids. The simple structure of the preconditioner means that the gains can be realised in practice not only when using expensive electronic structure models but also for fast empirical potentials. Even for relatively small systems of a few hundred atoms, we observe speedups of a factor of two or more, and the gain grows with system size. An open source Python implementation within the Atomic Simulation Environment is available, offering interfaces to a wide range of atomistic codes.

Bubbling in vibrated granular films.

PubMed

Zamankhan, Piroz

2011-02-01

With the help of experiments, computer simulations, and a theoretical investigation, a general model is developed of the flow dynamics of dense granular media immersed in air in an intermediate regime where both collisional and frictional interactions may affect the flow behavior. The model is tested using the example of a system in which bubbles and solid structures are produced in granular films shaken vertically. Both experiments and large-scale, three-dimensional simulations of this system are performed. The experimental results are compared with the results of the simulation to verify the validity of the model. The data indicate evidence of formation of bubbles when peak acceleration relative to gravity exceeds a critical value Γ(b). The air-grain interfaces of bubblelike structures are found to exhibit fractal structure with dimension D=1.7±0.05.

A universal preconditioner for simulating condensed phase materials

NASA Astrophysics Data System (ADS)

Packwood, David; Kermode, James; Mones, Letif; Bernstein, Noam; Woolley, John; Gould, Nicholas; Ortner, Christoph; Csányi, Gábor

2016-04-01

We introduce a universal sparse preconditioner that accelerates geometry optimisation and saddle point search tasks that are common in the atomic scale simulation of materials. Our preconditioner is based on the neighbourhood structure and we demonstrate the gain in computational efficiency in a wide range of materials that include metals, insulators, and molecular solids. The simple structure of the preconditioner means that the gains can be realised in practice not only when using expensive electronic structure models but also for fast empirical potentials. Even for relatively small systems of a few hundred atoms, we observe speedups of a factor of two or more, and the gain grows with system size. An open source Python implementation within the Atomic Simulation Environment is available, offering interfaces to a wide range of atomistic codes.

Theory, modeling, and simulation of structural and functional materials: Micromechanics, microstructures, and properties

NASA Astrophysics Data System (ADS)

Jin, Yongmei

In recent years, theoretical modeling and computational simulation of microstructure evolution and materials property has been attracting much attention. While significant advances have been made, two major challenges remain. One is the integration of multiple physical phenomena for simulation of complex materials behavior, the other is the bridging over multiple length and time scales in materials modeling and simulation. The research presented in this Thesis is focused mainly on tackling the first major challenge. In this Thesis, a unified Phase Field Microelasticity (PFM) approach is developed. This approach is an advanced version of the phase field method that takes into account the exact elasticity of arbitrarily anisotropic, elastically and structurally inhomogeneous systems. The proposed theory and models are applicable to infinite solids, elastic half-space, and finite bodies with arbitrary-shaped free surfaces, which may undergo various concomitant physical processes. The Phase Field Microelasticity approach is employed to formulate the theories and models of martensitic transformation, dislocation dynamics, and crack evolution in single crystal and polycrystalline solids. It is also used to study strain relaxation in heteroepitaxial thin films through misfit dislocation and surface roughening. Magnetic domain evolution in nanocrystalline thin films is also investigated. Numerous simulation studies are performed. Comparison with analytical predictions and experimental observations are presented. Agreement verities the theory and models as realistic simulation tools for computational materials science and engineering. The same Phase Field Microelasticity formalism of individual models of different physical phenomena makes it easy to integrate multiple physical processes into one unified simulation model, where multiple phenomena are treated as various relaxation modes that together act as one common cooperative phenomenon. The model does not impose a priori constraints on possible microstructure evolution paths. This gives the model predicting power, where material system itself "chooses" the optimal path for multiple processes. The advances made in this Thesis present a significant step forward to overcome the first challenge, mesoscale multi-physics modeling and simulation of materials. At the end of this Thesis, the way to tackle the second challenge, bridging over multiple length and time scales in materials modeling and simulation, is discussed based on connection between the mesoscale Phase Field Microelasticity modeling and microscopic atomistic calculation as well as macroscopic continuum theory.

Pairwise Interaction Extended Point-Particle (PIEP) model for multiphase jets and sedimenting particles

NASA Astrophysics Data System (ADS)

Liu, Kai; Balachandar, S.

2017-11-01

We perform a series of Euler-Lagrange direct numerical simulations (DNS) for multiphase jets and sedimenting particles. The forces the flow exerts on the particles in these two-way coupled simulations are computed using the Basset-Bousinesq-Oseen (BBO) equations. These forces do not explicitly account for particle-particle interactions, even though such pairwise interactions induced by the perturbations from neighboring particles may be important especially when the particle volume fraction is high. Such effects have been largely unaddressed in the literature. Here, we implement the Pairwise Interaction Extended Point-Particle (PIEP) model to simulate the effect of neighboring particle pairs. A simple collision model is also applied to avoid unphysical overlapping of solid spherical particles. The simulation results indicate that the PIEP model provides a more elaborative and complicated movement of the dispersed phase (droplets and particles). Office of Naval Research (ONR) Multidisciplinary University Research Initiative (MURI) project N00014-16-1-2617.

Adaptive resolution simulation of oligonucleotides

NASA Astrophysics Data System (ADS)

Netz, Paulo A.; Potestio, Raffaello; Kremer, Kurt

2016-12-01

Nucleic acids are characterized by a complex hierarchical structure and a variety of interaction mechanisms with other molecules. These features suggest the need of multiscale simulation methods in order to grasp the relevant physical properties of deoxyribonucleic acid (DNA) and RNA using in silico experiments. Here we report an implementation of a dual-resolution modeling of a DNA oligonucleotide in physiological conditions; in the presented setup only the nucleotide molecule and the solvent and ions in its proximity are described at the atomistic level; in contrast, the water molecules and ions far from the DNA are represented as computationally less expensive coarse-grained particles. Through the analysis of several structural and dynamical parameters, we show that this setup reliably reproduces the physical properties of the DNA molecule as observed in reference atomistic simulations. These results represent a first step towards a realistic multiscale modeling of nucleic acids and provide a quantitatively solid ground for their simulation using dual-resolution methods.

Investigations into the feasibility of optical-CT 3D dosimetry with minimal use of refractively matched fluids

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

Chisholm, Kelsey; Miles, Devin; Rankine, Leith

Purpose: In optical-CT, the use of a refractively matched polyurethane solid-tank in place of a fluid bath has the potential to greatly increase practical convenience, reduce cost, and possibly improve the efficacy of flood corrections. This work investigates the feasibility of solid-tank optical-CT imaging for 3D dosimetry through computer simulation. Methods: A MATLAB ray-tracing simulation platform, ScanSim, was used to model a parallel-source telecentric optical-CT imaging system through a polyurethane solid-tank containing a central cylindrical hollow into which PRESAGE radiochromic dosimeters can be placed. A small amount of fluid fills the 1–5 mm gap between the dosimeter and the wallsmore » of the tank. The use of the solid-tank reduces the required amount of fluid by approximately 97%. To characterize the efficacy of solid-tank, optical-CT scanning simulations investigated sensitivity to refractive index (RI) mismatches between dosimeter, solid-tank, and fluid, for a variety of dosimeter (RI = 1.5–1.47) and fluid (RI = 1.55–1.0) combinations. Efficacy was evaluated through the usable radius (r{sub u}) metric, defined as the fraction of the radius of the dosimeter where measured dose is predicted to be within 2% of the ground truth entered into the simulation. Additional simulations examined the effect of increasing gap size (1–5 mm) between the dosimeter and solid-tank well. The effects of changing the lens tolerance (0.5°–5.0°) were also investigated. Results: As the RI mismatch between the dosimeter and solid-tank increased from 0 to 0.02, the usable radius decreased from 97.6% to 50.2%. The optimal fluid RI decreased nonlinearly from 1.5 to 1.34 as the mismatch increased and was up to 9% lower than the tank. Media mismatches between the dosimeter and solid-tank also exacerbate the effects of changing the gap size, with no easily quantifiable relationship with usable radius. Generally, the optimal fluid RI value increases as gap size increases and is closely matched to the dosimeter at large gap sizes (>3 mm). Increasing the telecentric lens tolerance increases the usable radius for all refractive media combinations and improves the maximum usable radius of mismatched media to that of perfectly matched media for tolerances >5.0°. The maximum usable radius can be improved up to a factor of 2 when lens tolerances are small (<1.0°). Conclusions: Dry solid-tank optical-CT imaging in a telecentric system is feasible if the dosimeter RI is a close match with the solid-tank (<0.01 difference), providing accurate dose measurements within ±2% of true dose to over 80% of the dosimeter volume. In order to achieve accurate measurements over 96% of the dosimeter volume (representing out to 2 mm from the dosimeter edge), the dosimeter-tank RI mismatch must be less than 0.005. Optimal results occur when the RI of the dosimeter and tank is the same, in which case the fluid will have the same RI. If mismatches between the tank and dosimeter RI occur, the RI of the matching fluid needs to be fine tuned to achieve the highest usable radius.« less

Investigations into the feasibility of optical-CT 3D dosimetry with minimal use of refractively matched fluids.

PubMed

Chisholm, Kelsey; Miles, Devin; Rankine, Leith; Oldham, Mark

2015-05-01

In optical-CT, the use of a refractively matched polyurethane solid-tank in place of a fluid bath has the potential to greatly increase practical convenience, reduce cost, and possibly improve the efficacy of flood corrections. This work investigates the feasibility of solid-tank optical-CT imaging for 3D dosimetry through computer simulation. A matlab ray-tracing simulation platform, ScanSim, was used to model a parallel-source telecentric optical-CT imaging system through a polyurethane solid-tank containing a central cylindrical hollow into which PRESAGE radiochromic dosimeters can be placed. A small amount of fluid fills the 1-5 mm gap between the dosimeter and the walls of the tank. The use of the solid-tank reduces the required amount of fluid by approximately 97%. To characterize the efficacy of solid-tank, optical-CT scanning simulations investigated sensitivity to refractive index (RI) mismatches between dosimeter, solid-tank, and fluid, for a variety of dosimeter (RI = 1.5-1.47) and fluid (RI = 1.55-1.0) combinations. Efficacy was evaluated through the usable radius (ru) metric, defined as the fraction of the radius of the dosimeter where measured dose is predicted to be within 2% of the ground truth entered into the simulation. Additional simulations examined the effect of increasing gap size (1-5 mm) between the dosimeter and solid-tank well. The effects of changing the lens tolerance (0.5°-5.0°) were also investigated. As the RI mismatch between the dosimeter and solid-tank increased from 0 to 0.02, the usable radius decreased from 97.6% to 50.2%. The optimal fluid RI decreased nonlinearly from 1.5 to 1.34 as the mismatch increased and was up to 9% lower than the tank. Media mismatches between the dosimeter and solid-tank also exacerbate the effects of changing the gap size, with no easily quantifiable relationship with usable radius. Generally, the optimal fluid RI value increases as gap size increases and is closely matched to the dosimeter at large gap sizes (> 3 mm). Increasing the telecentric lens tolerance increases the usable radius for all refractive media combinations and improves the maximum usable radius of mismatched media to that of perfectly matched media for tolerances > 5.0°. The maximum usable radius can be improved up to a factor of 2 when lens tolerances are small (< 1.0°). Dry solid-tank optical-CT imaging in a telecentric system is feasible if the dosimeter RI is a close match with the solid-tank (< 0.01 difference), providing accurate dose measurements within ± 2% of true dose to over 80% of the dosimeter volume. In order to achieve accurate measurements over 96% of the dosimeter volume (representing out to 2 mm from the dosimeter edge), the dosimeter-tank RI mismatch must be less than 0.005. Optimal results occur when the RI of the dosimeter and tank is the same, in which case the fluid will have the same RI. If mismatches between the tank and dosimeter RI occur, the RI of the matching fluid needs to be fine tuned to achieve the highest usable radius.

Fluid, solid and fluid-structure interaction simulations on patient-based abdominal aortic aneurysm models.

PubMed

Kelly, Sinead; O'Rourke, Malachy

2012-04-01

This article describes the use of fluid, solid and fluid-structure interaction simulations on three patient-based abdominal aortic aneurysm geometries. All simulations were carried out using OpenFOAM, which uses the finite volume method to solve both fluid and solid equations. Initially a fluid-only simulation was carried out on a single patient-based geometry and results from this simulation were compared with experimental results. There was good qualitative and quantitative agreement between the experimental and numerical results, suggesting that OpenFOAM is capable of predicting the main features of unsteady flow through a complex patient-based abdominal aortic aneurysm geometry. The intraluminal thrombus and arterial wall were then included, and solid stress and fluid-structure interaction simulations were performed on this, and two other patient-based abdominal aortic aneurysm geometries. It was found that the solid stress simulations resulted in an under-estimation of the maximum stress by up to 5.9% when compared with the fluid-structure interaction simulations. In the fluid-structure interaction simulations, flow induced pressure within the aneurysm was found to be up to 4.8% higher than the value of peak systolic pressure imposed in the solid stress simulations, which is likely to be the cause of the variation in the stress results. In comparing the results from the initial fluid-only simulation with results from the fluid-structure interaction simulation on the same patient, it was found that wall shear stress values varied by up to 35% between the two simulation methods. It was concluded that solid stress simulations are adequate to predict the maximum stress in an aneurysm wall, while fluid-structure interaction simulations should be performed if accurate prediction of the fluid wall shear stress is necessary. Therefore, the decision to perform fluid-structure interaction simulations should be based on the particular variables of interest in a given study.

AssignFit: a program for simultaneous assignment and structure refinement from solid-state NMR spectra

PubMed Central

Tian, Ye; Schwieters, Charles D.; Opella, Stanley J.; Marassi, Francesca M.

2011-01-01

AssignFit is a computer program developed within the XPLOR-NIH package for the assignment of dipolar coupling (DC) and chemical shift anisotropy (CSA) restraints derived from the solid-state NMR spectra of protein samples with uniaxial order. The method is based on minimizing the difference between experimentally observed solid-state NMR spectra and the frequencies back calculated from a structural model. Starting with a structural model and a set of DC and CSA restraints grouped only by amino acid type, as would be obtained by selective isotopic labeling, AssignFit generates all of the possible assignment permutations and calculates the corresponding atomic coordinates oriented in the alignment frame, together with the associated set of NMR frequencies, which are then compared with the experimental data for best fit. Incorporation of AssignFit in a simulated annealing refinement cycle provides an approach for simultaneous assignment and structure refinement (SASR) of proteins from solid-state NMR orientation restraints. The methods are demonstrated with data from two integral membrane proteins, one α-helical and one β-barrel, embedded in phospholipid bilayer membranes. PMID:22036904

Development and utilization of new diagnostics for dense-phase pneumatic transport

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

Louge, M.Y.; Jenkins, J.T.

Dense-phase pneumatic transport is an attractive means of conveying solids. Unfortunately, because of the high solid concentrations, this transport method is a difficult regime in which to carry out detailed measurements. Hence most details of the flow are unknown. In this context, the main objective of this work is to develop probes for local measurements of solid velocity and holdup in dense gas-solid flows. In particular, the authors have designed capacitance probes to measure local, time-dependent particle concentrations, and a new optical fiber probe based on laser-induced-phosphorescence to measure particle velocities. The principles for the capacitance and optical diagnostics weremore » given in the first and second quarterly reports. A final version of the optical fiber probe was designed in the previous reporting period. Because granular flows depends strongly on the nature of their interaction with a boundary, the authors have sought in the present reporting period to verify the boundary conditions recently calculated by Jenkins (J. Appl. Mech., in press (1991)) using computer simulations. 2 refs., 2 figs.« less

A new design of indirectly heated cathode based strip type electron gun.

PubMed

Maiti, Namita; Lijeesh, K; Barve, U D; Quadri, Nishad; Tembhare, G U; Mukherjee, S; Thakur, K B; Das, A K

2013-08-01

A new design of indirectly heated solid cathode based electron gun (200 kW, 45 kV, 270° bent strip type electron gun) has been presented. The design issue addressed is the uniformity of temperature on the solid cathode using (a) a multi-segmented filament with variable height as the primary heat source and (b) trapezoidal shaped single long filament as the primary heat source. The proposed design in this paper is based on computer simulation and validated by extensive experimentations. The design emphasis is on maintaining uniform temperature on the solid cathode. The designed multi-segment filament and the single long filament provide a temperature uniformity on the solid cathode of about 250 K and 110 K, respectively. The better temperature uniformity inspite of the thermal expansion, in case of a single long filament tightly clamped at two ends, has been possible due to shaping of the single filament with a number of constituent sections such that the thermal expansion of different sections forming the actual filament takes care of not only the mechanical stability but also does not affect the emitting surface of the filament. Experiments show that the modified design achieves a one to one correspondence of the solid cathode length and the electron beam length emitted from the solid cathode.

International Symposium on Numerical Methods in Engineering, 5th, Ecole Polytechnique Federale de Lausanne, Switzerland, Sept. 11-15, 1989, Proceedings. Volumes 1 & 2

NASA Astrophysics Data System (ADS)

Gruber, Ralph; Periaux, Jaques; Shaw, Richard Paul

Recent advances in computational mechanics are discussed in reviews and reports. Topics addressed include spectral superpositions on finite elements for shear banding problems, strain-based finite plasticity, numerical simulation of hypersonic viscous continuum flow, constitutive laws in solid mechanics, dynamics problems, fracture mechanics and damage tolerance, composite plates and shells, contact and friction, metal forming and solidification, coupling problems, and adaptive FEMs. Consideration is given to chemical flows, convection problems, free boundaries and artificial boundary conditions, domain-decomposition and multigrid methods, combustion and thermal analysis, wave propagation, mixed and hybrid FEMs, integral-equation methods, optimization, software engineering, and vector and parallel computing.

Probabilistic Analysis of Solid Oxide Fuel Cell Based Hybrid Gas Turbine System

NASA Technical Reports Server (NTRS)

Gorla, Rama S. R.; Pai, Shantaram S.; Rusick, Jeffrey J.

2003-01-01

The emergence of fuel cell systems and hybrid fuel cell systems requires the evolution of analysis strategies for evaluating thermodynamic performance. A gas turbine thermodynamic cycle integrated with a fuel cell was computationally simulated and probabilistically evaluated in view of the several uncertainties in the thermodynamic performance parameters. Cumulative distribution functions and sensitivity factors were computed for the overall thermal efficiency and net specific power output due to the uncertainties in the thermodynamic random variables. These results can be used to quickly identify the most critical design variables in order to optimize the design and make it cost effective. The analysis leads to the selection of criteria for gas turbine performance.

Analysis of Gas-Particle Flows through Multi-Scale Simulations

NASA Astrophysics Data System (ADS)

Gu, Yile

Multi-scale structures are inherent in gas-solid flows, which render the modeling efforts challenging. On one hand, detailed simulations where the fine structures are resolved and particle properties can be directly specified can account for complex flow behaviors, but they are too computationally expensive to apply for larger systems. On the other hand, coarse-grained simulations demand much less computations but they necessitate constitutive models which are often not readily available for given particle properties. The present study focuses on addressing this issue, as it seeks to provide a general framework through which one can obtain the required constitutive models from detailed simulations. To demonstrate the viability of this general framework in which closures can be proposed for different particle properties, we focus on the van der Waals force of interaction between particles. We start with Computational Fluid Dynamics (CFD) - Discrete Element Method (DEM) simulations where the fine structures are resolved and van der Waals force between particles can be directly specified, and obtain closures for stress and drag that are required for coarse-grained simulations. Specifically, we develop a new cohesion model that appropriately accounts for van der Waals force between particles to be used for CFD-DEM simulations. We then validate this cohesion model and the CFD-DEM approach by showing that it can qualitatively capture experimental results where the addition of small particles to gas fluidization reduces bubble sizes. Based on the DEM and CFD-DEM simulation results, we propose stress models that account for the van der Waals force between particles. Finally, we apply machine learning, specifically neural networks, to obtain a drag model that captures the effects from fine structures and inter-particle cohesion. We show that this novel approach using neural networks, which can be readily applied for other closures other than drag here, can take advantage of the large amount of data generated from simulations, and therefore offer superior modeling performance over traditional approaches.

Microsecond Simulations of DNA and Ion Transport in Nanopores with Novel Ion-Ion and Ion-Nucleotides Effective Potentials

PubMed Central

De Biase, Pablo M.; Markosyan, Suren; Noskov, Sergei

2014-01-01

We developed a novel scheme based on the Grand-Canonical Monte-Carlo/Brownian Dynamics (GCMC/BD) simulations and have extended it to studies of ion currents across three nanopores with the potential for ssDNA sequencing: solid-state nanopore Si3N4, α-hemolysin, and E111N/M113Y/K147N mutant. To describe nucleotide-specific ion dynamics compatible with ssDNA coarse-grained model, we used the Inverse Monte-Carlo protocol, which maps the relevant ion-nucleotide distribution functions from an all-atom MD simulations. Combined with the previously developed simulation platform for Brownian Dynamic (BD) simulations of ion transport, it allows for microsecond- and millisecond-long simulations of ssDNA dynamics in nanopore with a conductance computation accuracy that equals or exceeds that of all-atom MD simulations. In spite of the simplifications, the protocol produces results that agree with the results of previous studies on ion conductance across open channels and provide direct correlations with experimentally measured blockade currents and ion conductances that have been estimated from all-atom MD simulations. PMID:24738152

A continuum treatment of sliding in Eulerian simulations of solid-solid and solid-fluid interfaces

NASA Astrophysics Data System (ADS)

Subramaniam, Akshay; Ghaisas, Niranjan; Lele, Sanjiva

2017-11-01

A novel treatment of sliding is developed for use in an Eulerian framework for simulating elastic-plastic deformations of solids coupled with fluids. In this method, embedded interfacial boundary conditions for perfect sliding are imposed by enforcing the interface normal to be a principal direction of the Cauchy stress and appropriate consistency conditions ensure correct transmission and reflection of waves at the interface. This sliding treatment may be used either to simulate a solid-solid sliding interface or to incorporate an internal slip boundary condition at a solid-fluid interface. Sliding laws like the Coulomb friction law can also be incorporated with relative ease into this framework. Simulations of sliding interfaces are conducted using a 10th order compact finite difference scheme and a Localized Artificial Diffusivity (LAD) scheme for shock and interface capturing. 1D and 2D simulations are used to assess the accuracy of the sliding treatment. The Richmyer-Meshkov instability between copper and aluminum is simulated with this sliding treatment as a demonstration test case. Support for this work was provided through Grant B612155 from the Lawrence Livermore National Laboratory, US Department of Energy.

An efficient two-stage approach for image-based FSI analysis of atherosclerotic arteries

PubMed Central

Rayz, Vitaliy L.; Mofrad, Mohammad R. K.; Saloner, David

2010-01-01

Patient-specific biomechanical modeling of atherosclerotic arteries has the potential to aid clinicians in characterizing lesions and determining optimal treatment plans. To attain high levels of accuracy, recent models use medical imaging data to determine plaque component boundaries in three dimensions, and fluid–structure interaction is used to capture mechanical loading of the diseased vessel. As the plaque components and vessel wall are often highly complex in shape, constructing a suitable structured computational mesh is very challenging and can require a great deal of time. Models based on unstructured computational meshes require relatively less time to construct and are capable of accurately representing plaque components in three dimensions. These models unfortunately require additional computational resources and computing time for accurate and meaningful results. A two-stage modeling strategy based on unstructured computational meshes is proposed to achieve a reasonable balance between meshing difficulty and computational resource and time demand. In this method, a coarsegrained simulation of the full arterial domain is used to guide and constrain a fine-scale simulation of a smaller region of interest within the full domain. Results for a patient-specific carotid bifurcation model demonstrate that the two-stage approach can afford a large savings in both time for mesh generation and time and resources needed for computation. The effects of solid and fluid domain truncation were explored, and were shown to minimally affect accuracy of the stress fields predicted with the two-stage approach. PMID:19756798

Computational Challenges in the Analysis of Petrophysics Using Microtomography and Upscaling

NASA Astrophysics Data System (ADS)

Liu, J.; Pereira, G.; Freij-Ayoub, R.; Regenauer-Lieb, K.

2014-12-01

Microtomography provides detailed 3D internal structures of rocks in micro- to tens of nano-meter resolution and is quickly turning into a new technology for studying petrophysical properties of materials. An important step is the upscaling of these properties as micron or sub-micron resolution can only be done on the sample-scale of millimeters or even less than a millimeter. We present here a recently developed computational workflow for the analysis of microstructures including the upscaling of material properties. Computations of properties are first performed using conventional material science simulations at micro to nano-scale. The subsequent upscaling of these properties is done by a novel renormalization procedure based on percolation theory. We have tested the workflow using different rock samples, biological and food science materials. We have also applied the technique on high-resolution time-lapse synchrotron CT scans. In this contribution we focus on the computational challenges that arise from the big data problem of analyzing petrophysical properties and its subsequent upscaling. We discuss the following challenges: 1) Characterization of microtomography for extremely large data sets - our current capability. 2) Computational fluid dynamics simulations at pore-scale for permeability estimation - methods, computing cost and accuracy. 3) Solid mechanical computations at pore-scale for estimating elasto-plastic properties - computational stability, cost, and efficiency. 4) Extracting critical exponents from derivative models for scaling laws - models, finite element meshing, and accuracy. Significant progress in each of these challenges is necessary to transform microtomography from the current research problem into a robust computational big data tool for multi-scale scientific and engineering problems.

Steady-state and dynamic models for particle engulfment during solidification

NASA Astrophysics Data System (ADS)

Tao, Yutao; Yeckel, Andrew; Derby, Jeffrey J.

2016-06-01

Steady-state and dynamic models are developed to study the physical mechanisms that determine the pushing or engulfment of a solid particle at a moving solid-liquid interface. The mathematical model formulation rigorously accounts for energy and momentum conservation, while faithfully representing the interfacial phenomena affecting solidification phase change and particle motion. A numerical solution approach is developed using the Galerkin finite element method and elliptic mesh generation in an arbitrary Lagrangian-Eulerian implementation, thus allowing for a rigorous representation of forces and dynamics previously inaccessible by approaches using analytical approximations. We demonstrate that this model accurately computes the solidification interface shape while simultaneously resolving thin fluid layers around the particle that arise from premelting during particle engulfment. We reinterpret the significance of premelting via the definition an unambiguous critical velocity for engulfment from steady-state analysis and bifurcation theory. We also explore the complicated transient behaviors that underlie the steady states of this system and posit the significance of dynamical behavior on engulfment events for many systems. We critically examine the onset of engulfment by comparing our computational predictions to those obtained using the analytical model of Rempel and Worster [29]. We assert that, while the accurate calculation of van der Waals repulsive forces remains an open issue, the computational model developed here provides a clear benefit over prior models for computing particle drag forces and other phenomena needed for the faithful simulation of particle engulfment.

A novel technique for presurgical nasoalveolar molding using computer-aided reverse engineering and rapid prototyping.

PubMed

Yu, Quan; Gong, Xin; Wang, Guo-Min; Yu, Zhe-Yuan; Qian, Yu-Fen; Shen, Gang

2011-01-01

To establish a new method of presurgical nasoalveolar molding (NAM) using computer-aided reverse engineering and rapid prototyping technique in infants with unilateral cleft lip and palate (UCLP). Five infants (2 males and 3 females with mean age of 1.2 w) with complete UCLP were recruited. All patients were subjected to NAM before the cleft lip repair. The upper denture casts were recorded using a three-dimensional laser scanner within 2 weeks after birth in UCLP infants. A digital model was constructed and analyzed to simulate the NAM procedure with reverse engineering software. The digital geometrical data were exported to print the solid model with rapid prototyping system. The whole set of appliances was fabricated based on these solid models. Laser scanning and digital model construction simplified the NAM procedure and estimated the treatment objective. The appliances were fabricated based on the rapid prototyping technique, and for each patient, the complete set of appliances could be obtained at one time. By the end of presurgical NAM treatment, the cleft was narrowed, and the malformation of nasoalveolar segments was aligned normally. We have developed a novel technique of presurgical NAM based on a computer-aided design. The accurate digital denture model of UCLP infants could be obtained with laser scanning. The treatment design and appliance fabrication could be simplified with a computer-aided reverse engineering and rapid prototyping technique.

A Comparative Study of Simulated and Measured Main Landing Gear Noise for Large Civil Transports

NASA Technical Reports Server (NTRS)

Konig, Benedikt; Fares, Ehab; Ravetta, Patricio; Khorrami, Mehdi R.

2017-01-01

Computational results for the NASA 26%-scale model of a six-wheel main landing gear with and without a toboggan-shaped noise reduction fairing are presented. The model is a high-fidelity representation of a Boeing 777-200 aircraft main landing gear. A lattice Boltzmann method was used to simulate the unsteady flow around the model in isolation. The computations were conducted in free-air at a Mach number of 0.17, matching a recent acoustic test of the same gear model in the Virginia Tech Stability Wind Tunnel in its anechoic configuration. Results obtained on a set of grids with successively finer spatial resolution demonstrate the challenge in resolving/capturing the flow field for the smaller components of the gear and their associated interactions, and the resulting effects on the high-frequency segment of the farfield noise spectrum. Farfield noise spectra were computed based on an FWH integral approach, with simulated pressures on the model solid surfaces or flow-field data extracted on a set of permeable surfaces enclosing the model as input. Comparison of these spectra with microphone array measurements obtained in the tunnel indicated that, for the present complex gear model, the permeable surfaces provide a more accurate representation of farfield noise, suggesting that volumetric effects are not negligible. The present study also demonstrates that good agreement between simulated and measured farfield noise can be achieved if consistent post-processing is applied to both physical and synthetic pressure records at array microphone locations.

An Experimental and Computational Study of Directional Solidification in Transparent Materials

NASA Technical Reports Server (NTRS)

Simpson, James E.; deGroh, Henry C., III; Garimella, Suresh V.

1999-01-01

An experimental and numerical study of the horizontal Bridgman growth of pure succinonitrile (SCN) and of a succinonitrile- 1.0 mol.% acetone alloy (SCN- 1.0 mol.% ACE) has been performed. Experiments at growth rates of 0, 2 and 40 micron/s were investigated. The solid/liquid interface was stable (non-dendritic and non-cellular); however, it was not flat. Rather, it was significantly distorted by the influence of convection in the melt and, for the growth cases, by the moving temperature boundary conditions along the ampoule. For the alloy, the interface was.determined to be unstable at growth rates greater than 2.8 micron/s, but stable for the no-growth and 2 micron/s growth cases. When compared to the pure SCN interface, the alloy interface forms closer to the cold zone, indicating that the melting temperature has been suppressed by the addition of the alloying element. Two-dimensional computer simulations were performed for the no-growth case for both the pure and alloy materials. These simulations indicate that a primary longitudinal convective cell is formed in the melt. The maximum magnitude of velocity was calculated to be 1.515 mm/s for pure SCN and 1.724 mm/s for the alloy. The interface shape predicted by the computer simulation agrees well with the experimentally determined shape for the pure SCN case. In ongoing work, numerical simulations of the process during growth conditions are being performed.

NiftySim: A GPU-based nonlinear finite element package for simulation of soft tissue biomechanics.

PubMed

Johnsen, Stian F; Taylor, Zeike A; Clarkson, Matthew J; Hipwell, John; Modat, Marc; Eiben, Bjoern; Han, Lianghao; Hu, Yipeng; Mertzanidou, Thomy; Hawkes, David J; Ourselin, Sebastien

2015-07-01

NiftySim, an open-source finite element toolkit, has been designed to allow incorporation of high-performance soft tissue simulation capabilities into biomedical applications. The toolkit provides the option of execution on fast graphics processing unit (GPU) hardware, numerous constitutive models and solid-element options, membrane and shell elements, and contact modelling facilities, in a simple to use library. The toolkit is founded on the total Lagrangian explicit dynamics (TLEDs) algorithm, which has been shown to be efficient and accurate for simulation of soft tissues. The base code is written in C[Formula: see text], and GPU execution is achieved using the nVidia CUDA framework. In most cases, interaction with the underlying solvers can be achieved through a single Simulator class, which may be embedded directly in third-party applications such as, surgical guidance systems. Advanced capabilities such as contact modelling and nonlinear constitutive models are also provided, as are more experimental technologies like reduced order modelling. A consistent description of the underlying solution algorithm, its implementation with a focus on GPU execution, and examples of the toolkit's usage in biomedical applications are provided. Efficient mapping of the TLED algorithm to parallel hardware results in very high computational performance, far exceeding that available in commercial packages. The NiftySim toolkit provides high-performance soft tissue simulation capabilities using GPU technology for biomechanical simulation research applications in medical image computing, surgical simulation, and surgical guidance applications.

Can computed crystal energy landscapes help understand pharmaceutical solids?

PubMed Central

Price, Sarah L.; Braun, Doris E.; Reutzel-Edens, Susan M.

2017-01-01

Computational crystal structure prediction (CSP) methods can now be applied to the smaller pharmaceutical molecules currently in drug development. We review the recent uses of computed crystal energy landscapes for pharmaceuticals, concentrating on examples where they have been used in collaboration with industrial-style experimental solid form screening. There is a strong complementarity in aiding experiment to find and characterise practically important solid forms and understanding the nature of the solid form landscape. PMID:27067116

Simulation of streamflow and estimation of streamflow constituent loads in the San Antonio River watershed, Bexar County, Texas, 1997-2001

USGS Publications Warehouse

Ockerman, Darwin J.; McNamara, Kenna C.

2003-01-01

The U.S. Geological Survey developed watershed models (Hydrological Simulation Program—FORTRAN) to simulate streamflow and estimate streamflow constituent loads from five basins that compose the San Antonio River watershed in Bexar County, Texas. Rainfall and streamflow data collected during 1997–2001 were used to calibrate and test the model. The model was configured so that runoff from various land uses and discharges from other sources (such as wastewater recycling facilities) could be accounted for to indicate sources of streamflow. Simulated streamflow volumes were used with land-use-specific, water-quality data to compute streamflow loads of selected constituents from the various streamflow sources.Model simulations for 1997–2001 indicate that inflow from the upper Medina River (originating outside Bexar County) represents about 22 percent of total streamflow. Recycled wastewater discharges account for about 20 percent and base flow (ground-water inflow to streams) about 18 percent. Storm runoff from various land uses represents about 33 percent. Estimates of sources of streamflow constituent loads indicate recycled wastewater as the largest source of dissolved solids and nitrate plus nitrite nitrogen (about 38 and 66 percent, respectively, of the total loads) during 1997–2001. Stormwater runoff from urban land produced about 49 percent of the 1997–2001 total suspended solids load. Stormwater runoff from residential and commercial land (about 23 percent of the land area) produced about 70 percent of the total lead streamflow load during 1997–2001.

Finite Element Models for Electron Beam Freeform Fabrication Process

NASA Technical Reports Server (NTRS)

Chandra, Umesh

2012-01-01

Electron beam freeform fabrication (EBF3) is a member of an emerging class of direct manufacturing processes known as solid freeform fabrication (SFF); another member of the class is the laser deposition process. Successful application of the EBF3 process requires precise control of a number of process parameters such as the EB power, speed, and metal feed rate in order to ensure thermal management; good fusion between the substrate and the first layer and between successive layers; minimize part distortion and residual stresses; and control the microstructure of the finished product. This is the only effort thus far that has addressed computer simulation of the EBF3 process. The models developed in this effort can assist in reducing the number of trials in the laboratory or on the shop floor while making high-quality parts. With some modifications, their use can be further extended to the simulation of laser, TIG (tungsten inert gas), and other deposition processes. A solid mechanics-based finite element code, ABAQUS, was chosen as the primary engine in developing these models whereas a computational fluid dynamics (CFD) code, Fluent, was used in a support role. Several innovative concepts were developed, some of which are highlighted below. These concepts were implemented in a number of new computer models either in the form of stand-alone programs or as user subroutines for ABAQUS and Fluent codes. A database of thermo-physical, mechanical, fluid, and metallurgical properties of stainless steel 304 was developed. Computing models for Gaussian and raster modes of the electron beam heat input were developed. Also, new schemes were devised to account for the heat sink effect during the deposition process. These innovations, and others, lead to improved models for thermal management and prediction of transient/residual stresses and distortions. Two approaches for the prediction of microstructure were pursued. The first was an empirical approach involving the computation of thermal gradient, solidification rate, and velocity (G,R,V) coupled with the use of a solidification map that should be known a priori. The second approach relies completely on computer simulation. For this purpose a criterion for the prediction of morphology was proposed, which was combined with three alternative models for the prediction of microstructure; one based on solidification kinetics, the second on phase diagram, and the third on differential scanning calorimetry data. The last was found to be the simplest and the most versatile; it can be used with multicomponent alloys and rapid solidification without any additional difficulty. For the purpose of (limited) experimental validation, finite element models developed in this effort were applied to three different shapes made of stainless steel 304 material, designed expressly for this effort with an increasing level of complexity. These finite element models require large computation time, especially when applied to deposits with multiple adjacent beads and layers. This problem can be overcome, to some extent, by the use of fast, multi-core computers. Also, due to their numerical nature coupled with the fact that solid mechanics- based models are being used to represent the material behavior in liquid and vapor phases as well, the models have some inherent approximations that become more pronounced when dealing with multi-bead and multi-layer deposits.

Space-Time Interface-Tracking Computations with Contact Between Solid Surfaces

DTIC Science & Technology

2014-04-01

parachute FSI [70, 72, 73, 75, 53, 55, 46, 51, 57], flapping-wing aerodynamics [48, 50], and wind - turbine rotor and tower aerodynamics [61]. It can...48, 50], and wind - turbine rotor and tower aerodynamics with the blades passing the tower 18 4 close [61]. As mentioned in [16], one of course...9] Y. Bazilevs, M.-C. Hsu, I. Akkerman, S. Wright, K. Takizawa, B. Henicke, T. Spielman, and T. E. Tezduyar. 3D simulation of wind turbine rotors at

Computational analysis of non-spherical particle transport and deposition in shear flow with application to lung aerosol dynamics--a review.

PubMed

Kleinstreuer, Clement; Feng, Yu

2013-02-01

All naturally occurring and most man-made solid particles are nonspherical. Examples include air-pollutants in the nano- to micro-meter range as well as blood constituents, drug particles, and industrial fluid-particle streams. Focusing on the modeling and simulation of inhaled aerosols, theories for both spherical and nonspherical particles are reviewed to analyze the contrasting transport and deposition phenomena of spheres and equivalent spheres versus ellipsoids and fibers.

Large scale particle image velocimetry with helium filled soap bubbles

NASA Astrophysics Data System (ADS)

Bosbach, Johannes; Kühn, Matthias; Wagner, Claus

2009-03-01

The application of Particle Image Velocimetry (PIV) to measurement of flows on large scales is a challenging necessity especially for the investigation of convective air flows. Combining helium filled soap bubbles as tracer particles with high power quality switched solid state lasers as light sources allows conducting PIV on scales of the order of several square meters. The technique was applied to mixed convection in a full scale double aisle aircraft cabin mock-up for validation of Computational Fluid Dynamics simulations.

Work-in-Progress Presented at the Army Symposium on Solid Mechanics, 1980 - Designing for Extremes: Environment, Loading, and Structural Behavior Held at Cape Cod, Massachusetts, 29 September-2 October 1980

DTIC Science & Technology

1980-09-01

relating x’and y’ Figure 2: Basic Laboratory Simulation Model 73 COMPARISON OF COMPUTED AND MEASURED ACCELERATIONS IN A DYNAMICALLY LOADED TACTICAL...Survival (General) Displacements Mines (Ordnance) Telemeter Systems Dynamic Response Models Temperatures Dynamics Moisture Thermal Stresses Energy...probabilistic reliability model for the XM 753 projectile rocket motor to bulkhead joint under extreme loading conditions is constructed. The reliability

Numerical Modeling of Suspension HVOF Spray

NASA Astrophysics Data System (ADS)

Jadidi, M.; Moghtadernejad, S.; Dolatabadi, A.

2016-02-01

A three-dimensional two-way coupled Eulerian-Lagrangian scheme is used to simulate suspension high-velocity oxy-fuel spraying process. The mass, momentum, energy, and species equations are solved together with the realizable k-ɛ turbulence model to simulate the gas phase. Suspension is assumed to be a mixture of solid particles [mullite powder (3Al2O3·2SiO2)], ethanol, and ethylene glycol. The process involves premixed combustion of oxygen-propylene, and non-premixed combustion of oxygen-ethanol and oxygen-ethylene glycol. One-step global reaction is used for each mentioned reaction together with eddy dissipation model to compute the reaction rate. To simulate the droplet breakup, Taylor Analogy Breakup model is applied. After the completion of droplet breakup, and solvent evaporation/combustion, the solid suspended particles are tracked through the domain to determine the characteristics of the coating particles. Numerical simulations are validated against the experimental results in the literature for the same operating conditions. Seven or possibly eight shock diamonds are captured outside the nozzle. In addition, a good agreement between the predicted particle temperature, velocity, and diameter, and the experiment is obtained. It is shown that as the standoff distance increases, the particle temperature and velocity reduce. Furthermore, a correlation is proposed to determine the spray cross-sectional diameter and estimate the particle trajectories as a function of standoff distance.

Investigation of Volumetric Sources in Airframe Noise Simulations

NASA Technical Reports Server (NTRS)

Casper, Jay H.; Lockard, David P.; Khorrami, Mehdi R.; Streett, Craig L.

2004-01-01

Hybrid methods for the prediction of airframe noise involve a simulation of the near field flow that is used as input to an acoustic propagation formula. The acoustic formulations discussed herein are those based on the Ffowcs Williams and Hawkings equation. Some questions have arisen in the published literature in regard to an apparently significant dependence of radiated noise predictions on the location of the integration surface used in the solution of the Ffowcs Williams and Hawkings equation. These differences in radiated noise levels are most pronounced between solid-body surface integrals and off-body, permeable surface integrals. Such differences suggest that either a non-negligible volumetric source is contributing to the total radiation or the input flow simulation is suspect. The focus of the current work is the issue of internal consistency of the flow calculations that are currently used as input to airframe noise predictions. The case study for this research is a computer simulation for a three-element, high-lift wing profile during landing conditions. The noise radiated from this flow is predicted by a two-dimensional, frequency-domain formulation of the Ffowcs Williams and Hawkings equation. Radiated sound from volumetric sources is assessed by comparison of a permeable surface integration with the sum of a solid-body surface integral and a volume integral. The separate noise predictions are found in good agreement.

Detailed Multi-dimensional Modeling of Direct Internal Reforming Solid Oxide Fuel Cells.

PubMed

Tseronis, K; Fragkopoulos, I S; Bonis, I; Theodoropoulos, C

2016-06-01

Fuel flexibility is a significant advantage of solid oxide fuel cells (SOFCs) and can be attributed to their high operating temperature. Here we consider a direct internal reforming solid oxide fuel cell setup in which a separate fuel reformer is not required. We construct a multidimensional, detailed model of a planar solid oxide fuel cell, where mass transport in the fuel channel is modeled using the Stefan-Maxwell model, whereas the mass transport within the porous electrodes is simulated using the Dusty-Gas model. The resulting highly nonlinear model is built into COMSOL Multiphysics, a commercial computational fluid dynamics software, and is validated against experimental data from the literature. A number of parametric studies is performed to obtain insights on the direct internal reforming solid oxide fuel cell system behavior and efficiency, to aid the design procedure. It is shown that internal reforming results in temperature drop close to the inlet and that the direct internal reforming solid oxide fuel cell performance can be enhanced by increasing the operating temperature. It is also observed that decreases in the inlet temperature result in smoother temperature profiles and in the formation of reduced thermal gradients. Furthermore, the direct internal reforming solid oxide fuel cell performance was found to be affected by the thickness of the electrochemically-active anode catalyst layer, although not always substantially, due to the counter-balancing behavior of the activation and ohmic overpotentials.

Novel systems and methods for quantum communication, quantum computation, and quantum simulation

NASA Astrophysics Data System (ADS)

Gorshkov, Alexey Vyacheslavovich

Precise control over quantum systems can enable the realization of fascinating applications such as powerful computers, secure communication devices, and simulators that can elucidate the physics of complex condensed matter systems. However, the fragility of quantum effects makes it very difficult to harness the power of quantum mechanics. In this thesis, we present novel systems and tools for gaining fundamental insights into the complex quantum world and for bringing practical applications of quantum mechanics closer to reality. We first optimize and show equivalence between a wide range of techniques for storage of photons in atomic ensembles. We describe experiments demonstrating the potential of our optimization algorithms for quantum communication and computation applications. Next, we combine the technique of photon storage with strong atom-atom interactions to propose a robust protocol for implementing the two-qubit photonic phase gate, which is an important ingredient in many quantum computation and communication tasks. In contrast to photon storage, many quantum computation and simulation applications require individual addressing of closely-spaced atoms, ions, quantum dots, or solid state defects. To meet this requirement, we propose a method for coherent optical far-field manipulation of quantum systems with a resolution that is not limited by the wavelength of radiation. While alkali atoms are currently the system of choice for photon storage and many other applications, we develop new methods for quantum information processing and quantum simulation with ultracold alkaline-earth atoms in optical lattices. We show how multiple qubits can be encoded in individual alkaline-earth atoms and harnessed for quantum computing and precision measurements applications. We also demonstrate that alkaline-earth atoms can be used to simulate highly symmetric systems exhibiting spin-orbital interactions and capable of providing valuable insights into strongly correlated physics of transition metal oxides, heavy fermion materials, and spin liquid phases. While ultracold atoms typically exhibit only short-range interactions, numerous exotic phenomena and practical applications require long-range interactions, which can be achieved with ultracold polar molecules. We demonstrate the possibility to engineer a repulsive interaction between polar molecules, which allows for the suppression of inelastic collisions, efficient evaporative cooling, and the creation of novel phases of polar molecules.

Plant-Level Modeling and Simulation of Used Nuclear Fuel Dissolution

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

de Almeida, Valmor F.

2012-09-07

Plant-level modeling and simulation of a used nuclear fuel prototype dissolver is presented. Emphasis is given in developing a modeling and simulation approach to be explored by other processes involved in the recycle of used fuel. The commonality concepts presented in a previous communication were used to create a model and realize its software module. An initial model was established based on a theory of chemical thermomechanical network transport outlined previously. A software module prototype was developed with the required external behavior and internal mathematical structure. Results obtained demonstrate the generality of the design approach and establish an extensible mathematicalmore » model with its corresponding software module for a wide range of dissolvers. Scale up numerical tests were made varying the type of used fuel (breeder and light-water reactors) and the capacity of dissolution (0.5 t/d to 1.7 t/d). These tests were motivated by user requirements in the area of nuclear materials safeguards. A computer module written in high-level programing languages (MATLAB and Octave) was developed, tested, and provided as open-source code (MATLAB) for integration into the Separations and Safeguards Performance Model application in development at Sandia National Laboratories. The modeling approach presented here is intended to serve as a template for a rational modeling of all plant-level modules. This will facilitate the practical application of the commonality features underlying the unifying network transport theory proposed recently. In addition, by example, this model describes, explicitly, the needed data from sub-scale models, and logical extensions for future model development. For example, from thermodynamics, an off-line simulation of molecular dynamics could quantify partial molar volumes for the species in the liquid phase; this simulation is currently at reach for high-performance computing. From fluid mechanics, a hold-up capacity function is needed for the dissolver device; this simulation is currently at reach for computational fluid mechanics given the existing CAD geometry. From chemical transport phenomena, a simulation of the particle-scale dissolution front is needed to derive an improved solid dissolution kinetics law by predicting the local surface area change; an example was provided in this report. In addition, the associated reaction mechanisms for dissolution are presently largely untested and simplified, hence even a parallel experimental program in reaction kinetics is needed to support modeling and simulation efforts. Last but not least, a simple account of finite rates of solid feed and transfer can be readily introduced via a coupled delayed model. These are some of the theoretical benefits of a rational plant-level modeling approach which guides the development of smaller length and time scale modeling. Practical, and other theoretical benefits have been presented on a previous report.« less

Protoplanetary Disks and Planet Formation a Computational Perspective

NASA Astrophysics Data System (ADS)

Backus, Isaac

In this thesis I present my research on the early stages of planet formation. Using advanced computational modeling techniques, I study global gas and gravitational dynamics in proto- planetary disks (PPDs) on length scales from the radius of Jupiter to the size of the solar system. In that environment, I investigate the formation of gas giants and the migration, enhancement, and distribution of small solids--the precursors to planetesimals and gas giant cores. I examine numerical techniques used in planet formation and PPD modeling, especially methods for generating initial conditions (ICs) in these unstable, chaotic systems. Disk simulation outcomes may depend strongly on ICs, which may explain results in the literature. I present the largest suite of high resolution PPD simulations to-date and argue that direct fragmentations of PPDs around M-Dwarfs is a plausible path to rapidly forming gas giants. I implement dust physics to track the migration of centimeter and smaller dust grains in very high resolution PPD simulations. While current dust methods are slow, with strict resolution and/or time-stepping requirements, and have some serious numerical issues, we can still demonstrate that dust does not concentrate at the pressure maxima of spiral arms, an indication that spiral features observed in the dust component are at least as well resolved in the gas. Additionally, coherent spiral arms do not limit dust settling. We suggest a novel mechanism for disk fragmentation at large radii driven by dust accretion from the surrounding nebula. We also investigate self induced dust traps, a mechanism which may help explain the growth of solids beyond meter sizes. We argue that current apparent demonstrations of this mechanism may be due to numerical artifacts and require further investigation.

Simulation and Digitization of a Gas Electron Multiplier Detector Using Geant4 and an Object-Oriented Digitization Program

NASA Astrophysics Data System (ADS)

McMullen, Timothy; Liyanage, Nilanga; Xiong, Weizhi; Zhao, Zhiwen

2017-01-01

Our research has focused on simulating the response of a Gas Electron Multiplier (GEM) detector using computational methods. GEM detectors provide a cost effective solution for radiation detection in high rate environments. A detailed simulation of GEM detector response to radiation is essential for the successful adaption of these detectors to different applications. Using Geant4 Monte Carlo (GEMC), a wrapper around Geant4 which has been successfully used to simulate the Solenoidal Large Intensity Device (SoLID) at Jefferson Lab, we are developing a simulation of a GEM chamber similar to the detectors currently used in our lab. We are also refining an object-oriented digitization program, which translates energy deposition information from GEMC into electronic readout which resembles the readout from our physical detectors. We have run the simulation with beta particles produced by the simulated decay of a 90Sr source, as well as with a simulated bremsstrahlung spectrum. Comparing the simulation data with real GEM data taken under similar conditions is used to refine the simulation parameters. Comparisons between results from the simulations and results from detector tests will be presented.

Multiscale Computational Modeling of the Nanostructure of Solid Dispersions of Hydroxypropyl Methylcellulose Acetate Succinate (HPMCAS) and Phenytoin.

PubMed

Huang, Wenjun; Mandal, Taraknath; Larson, Ronald G

2017-10-02

We recently developed coarse-grained (CG) force fields for hydroxypropyl methylcellulose acetate succinate (HPMCAS) polymers and the model drug molecule phenytoin, and a continuum transport model to study the polymer-drug nanostructures presented during a dissolution test after solvation of solid dispersion particles. We model the polymer-drug interactions that contribute to suppression of drug aggregation, release, and crystal growth during the dissolution process, and we take these as indicators of polymer effectiveness. We find that the size and the intermolecular interaction strength of the functional group and the drug loading concentration are the major factors that impact the effectiveness of the polymeric excipient. The hydroxypropyl acetyl group is the most effective functional group, followed by the acetyl group, while the deprotonated succinyl group is the least effective functional group, except that the deprotonated succinyl group at the 6-position is very effective in slowing down the phenytoin crystal growth. Our simulation results thus suggest HPMCAS with higher acetyl and lower succinyl content is more effective in promoting phenytoin solubility in dissolution media, and polymers become less effective when drug loading becomes high (i.e., 50% of the mass of the polymer/drug solid dispersion), agreeing with previous experimental studies. In addition, our transport model indicates that the drug release time from a solid dispersion particle of 2 μm diameter is less than 10 min, correlating well with the experimental time scale for a typical dissolution profile to reach maximum peak concentration. Our modeling effort, therefore, provides new avenues to understand the dissolution behavior of complex HPMCAS-phenytoin solid dispersions and offers a new design tool to optimize the formulation. Moreover, the systematic and robust approach used in our computational models can be extended to other polymeric excipients and drug candidates.

Out-of-equilibrium processes in suspensions of oppositely charged colloids: liquid-to-crystal nucleation and gel formation

NASA Astrophysics Data System (ADS)

Sanz, Eduardo

2009-03-01

We study the kinetics of the liquid-to-crystal transformation and of gel formation in colloidal suspensions of oppositely charged particles. We analyse, by means of both computer simulations and experiments, the evolution of a fluid quenched to a state point of the phase diagram where the most stable state is either a homogeneous crystalline solid or a solid phase in contact with a dilute gas. On the one hand, at high temperatures and high packing fractions, close to an ordered-solid/disordered-solid coexistence line, we find that the fluid-to-crystal pathway does not follow the minimum free energy route. On the other hand, a quench to a state point far from the ordered-crystal/disordered-crystal coexistence border is followed by a fluid-to-solid transition through the minimum free energy pathway. At low temperatures and packing fractions we observe that the system undergoes a gas-liquid spinodal decomposition that, at some point, arrests giving rise to a gel-like structure. Both our simulations and experiments suggest that increasing the interaction range favors crystallization over vitrification in gel-like structures. [4pt] In collaboration with Chantal Valeriani, Soft Condensed Matter, Debye Institute for Nanomaterials Science, Utrecht University, Princetonplein 5, 3584 CC Utrecht, The Netherlands and SUPA, School of Physics, University of Edinburgh, JCMB King's Buildings, Mayfield Road, Edinburgh EH9 3JZ, UK; Teun Vissers, Andrea Fortini, Mirjam E. Leunissen, and Alfons van Blaaderen, Soft Condensed Matter, Debye Institute for Nanomaterials Science, Utrecht University; Daan Frenke, FOM Institute for Atomic and Molecular Physics, Kruislaan 407, 1098 SJ Amsterdam, The Netherlands and Department of Chemistry, University of Cambridge, Lensfield Road, CB2 1EW, Cambridge, UK; and Marjolein Dijkstra, Soft Condensed Matter, Debye Institute for Nanomaterials Science, Utrecht University.

Computer-Controlled Image Anaysis of Solid Propellant Combustion Holograms Using a Quantimet 720 and a PDP-11.

DTIC Science & Technology

1985-09-01

TND 1 96 PIN11. L 4. c. j;. NAVAL POSTGRADUATE SCHOOL Monterey, California NOV 19 19853 THESIS COMPUTER-CONTROLLED IMAGE ANALYSIS OF SOLID PROPELLANT...Controlled Image Analysis of Master’s Thesis Solid Propellant Combustion Holograms September, 1985 Using a Quantimet 720 and a PDP-11 S. PERFORMING ORG...unlimited Computer-Controlled Image Analysis of Solid Propellant * - Combustion Holograms Using a Quantimet 720 and a PDP-11 by Marvin Philip Shook

Effect of particle size on the UV pulsed-laser scribing in computational fluid dynamics-based simulations

NASA Astrophysics Data System (ADS)

Park, Kwan-Woo; Na, Suck-Joo

2010-06-01

A computational model for UV pulsed-laser scribing of silicon target is presented and compared with experimental results. The experiments were performed with a high-power Q-switched diode-pumped solid state laser which was operated at 355 nm. They were conducted on n-type 500 μm thick silicon wafers. The scribing width and depth were measured using scanning electron microscopy. The model takes into account major physics, such as heat transfer, evaporation, multiple reflections, and Rayleigh scattering. It also considers the attenuation and redistribution of laser energy due to Rayleigh scattering. Especially, the influence of the average particle sizes in the model is mainly investigated. Finally, it is shown that the computational model describing the laser scribing of silicon is valid at an average particle size of about 10 nm.

Investigations on 3-dimensional temperature distribution in a FLATCON-type CPV module

NASA Astrophysics Data System (ADS)

Wiesenfarth, Maike; Gamisch, Sebastian; Kraus, Harald; Bett, Andreas W.

2013-09-01

The thermal flow in a FLATCON®-type CPV module is investigated theoretically and experimentally. For the simulation a model in the computational fluid dynamics (CFD) software SolidWorks Flow Simulation was established. In order to verify the simulation results the calculated and measured temperatures were compared assuming the same operating conditions (wind speed and direction, direct normal irradiance (DNI) and ambient temperature). Therefore, an experimental module was manufactured and equipped with temperature sensors at defined positions. In addition, the temperature distribution on the back plate of the module was displayed by infrared images. The simulated absolute temperature and the distribution compare well with an average deviation of only 3.3 K to the sensor measurements. Finally, the validated model was used to investigate the influence of the back plate material on the temperature distribution by replacing the glass material by aluminum. The simulation showed that it is important to consider heat dissipation by radiation when designing a CPV module.

Improvement in precipitation-runoff model simulations by recalibration with basin-specific data, and subsequent model applications, Onondaga Lake Basin, Onondaga County, New York

USGS Publications Warehouse

Coon, William F.

2011-01-01

Simulation of streamflows in small subbasins was improved by adjusting model parameter values to match base flows, storm peaks, and storm recessions more precisely than had been done with the original model. Simulated recessional and low flows were either increased or decreased as appropriate for a given stream, and simulated peak flows generally were lowered in the revised model. The use of suspended-sediment concentrations rather than concentrations of the surrogate constituent, total suspended solids, resulted in increases in the simulated low-flow sediment concentrations and, in most cases, decreases in the simulated peak-flow sediment concentrations. Simulated orthophosphate concentrations in base flows generally increased but decreased for peak flows in selected headwater subbasins in the revised model. Compared with the original model, phosphorus concentrations simulated by the revised model were comparable in forested subbasins, generally decreased in developed and wetland-dominated subbasins, and increased in agricultural subbasins. A final revision to the model was made by the addition of the simulation of chloride (salt) concentrations in the Onondaga Creek Basin to help water-resource managers better understand the relative contributions of salt from multiple sources in this particular tributary. The calibrated revised model was used to (1) compute loading rates for the various land types that were simulated in the model, (2) conduct a watershed-management analysis that estimated the portion of the total load that was likely to be transported to Onondaga Lake from each of the modeled subbasins, (3) compute and assess chloride loads to Onondaga Lake from the Onondaga Creek Basin, and (4) simulate precolonization (forested) conditions in the basin to estimate the probable minimum phosphorus loads to the lake.

A high performance computing framework for physics-based modeling and simulation of military ground vehicles

NASA Astrophysics Data System (ADS)

Negrut, Dan; Lamb, David; Gorsich, David

2011-06-01

This paper describes a software infrastructure made up of tools and libraries designed to assist developers in implementing computational dynamics applications running on heterogeneous and distributed computing environments. Together, these tools and libraries compose a so called Heterogeneous Computing Template (HCT). The heterogeneous and distributed computing hardware infrastructure is assumed herein to be made up of a combination of CPUs and Graphics Processing Units (GPUs). The computational dynamics applications targeted to execute on such a hardware topology include many-body dynamics, smoothed-particle hydrodynamics (SPH) fluid simulation, and fluid-solid interaction analysis. The underlying theme of the solution approach embraced by HCT is that of partitioning the domain of interest into a number of subdomains that are each managed by a separate core/accelerator (CPU/GPU) pair. Five components at the core of HCT enable the envisioned distributed computing approach to large-scale dynamical system simulation: (a) the ability to partition the problem according to the one-to-one mapping; i.e., spatial subdivision, discussed above (pre-processing); (b) a protocol for passing data between any two co-processors; (c) algorithms for element proximity computation; and (d) the ability to carry out post-processing in a distributed fashion. In this contribution the components (a) and (b) of the HCT are demonstrated via the example of the Discrete Element Method (DEM) for rigid body dynamics with friction and contact. The collision detection task required in frictional-contact dynamics (task (c) above), is shown to benefit on the GPU of a two order of magnitude gain in efficiency when compared to traditional sequential implementations. Note: Reference herein to any specific commercial products, process, or service by trade name, trademark, manufacturer, or otherwise, does not imply its endorsement, recommendation, or favoring by the United States Army. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Army, and shall not be used for advertising or product endorsement purposes.

Computational fluid dynamics and frequency-dependent finite-difference time-domain method coupling for the interaction between microwaves and plasma in rocket plumes

NASA Astrophysics Data System (ADS)

Kinefuchi, K.; Funaki, I.; Shimada, T.; Abe, T.

2012-10-01

Under certain conditions during rocket flights, ionized exhaust plumes from solid rocket motors may interfere with radio frequency transmissions. To understand the relevant physical processes involved in this phenomenon and establish a prediction process for in-flight attenuation levels, we attempted to measure microwave attenuation caused by rocket exhaust plumes in a sea-level static firing test for a full-scale solid propellant rocket motor. The microwave attenuation level was calculated by a coupling simulation of the inviscid-frozen-flow computational fluid dynamics of an exhaust plume and detailed analysis of microwave transmissions by applying a frequency-dependent finite-difference time-domain method with the Drude dispersion model. The calculated microwave attenuation level agreed well with the experimental results, except in the case of interference downstream the Mach disk in the exhaust plume. It was concluded that the coupling estimation method based on the physics of the frozen plasma flow with Drude dispersion would be suitable for actual flight conditions, although the mixing and afterburning in the plume should be considered depending on the flow condition.

Scalable Domain Decomposed Monte Carlo Particle Transport

NASA Astrophysics Data System (ADS)

O'Brien, Matthew Joseph

In this dissertation, we present the parallel algorithms necessary to run domain decomposed Monte Carlo particle transport on large numbers of processors (millions of processors). Previous algorithms were not scalable, and the parallel overhead became more computationally costly than the numerical simulation. The main algorithms we consider are: • Domain decomposition of constructive solid geometry: enables extremely large calculations in which the background geometry is too large to fit in the memory of a single computational node. • Load Balancing: keeps the workload per processor as even as possible so the calculation runs efficiently. • Global Particle Find: if particles are on the wrong processor, globally resolve their locations to the correct processor based on particle coordinate and background domain. • Visualizing constructive solid geometry, sourcing particles, deciding that particle streaming communication is completed and spatial redecomposition. These algorithms are some of the most important parallel algorithms required for domain decomposed Monte Carlo particle transport. We demonstrate that our previous algorithms were not scalable, prove that our new algorithms are scalable, and run some of the algorithms up to 2 million MPI processes on the Sequoia supercomputer.

Hydrogen production by gasification of municipal solid waste

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

Robers, R.

1994-05-06

As fossil fuel reserves run lower and lower, and as their continued widespread use leads toward numerous environmental problems, the need for clean and sustainable energy alternatives becomes ever clearer. Hydrogen fuel holds promise as such an energy source, as it burns cleanly and can be extracted from a number of renewable materials such as municipal solid waste (MSW), which is considered to be largely renewable because of its high content of paper and biomass-derived products. A computer model is being developed using Aspen Plus{sup {trademark}} flowsheeting software to simulate a process which produces hydrogen gas from MSW; the modelmore » will later be used in studying the economics of this process and is based on an actual Texaco coal gasification plant design.« less

Supplemental final environmental impact statement for advanced solid rocket motor testing at Stennis Space Center

NASA Technical Reports Server (NTRS)

1990-01-01

Since the Final Environmental Impact Statement (FEIS) and Record of Decision on the FEIS describing the potential impacts to human health and the environment associated with the program, three factors have caused NASA to initiate additional studies regarding these issues. These factors are: (1) The U.S. Army Corps of Engineers and the Environmental Protection Agency (EPA) agreed to use the same comprehensive procedures to identify and delineate wetlands; (2) EPA has given NASA further guidance on how best to simulate the exhaust plume from the Advanced Solid Rocket Motor (ASRM) testing through computer modeling, enabling more realistic analysis of emission impacts; and (3) public concerns have been raised concerning short and long term impacts on human health and the environment from ASRM testing.

Solvent effect on the vibrational spectra of Carvedilol.

PubMed

Billes, Ferenc; Pataki, Hajnalka; Unsalan, Ozan; Mikosch, Hans; Vajna, Balázs; Marosi, György

2012-09-01

Carvedilol (CRV) is an important medicament for heart arrhythmia. The aim of this work was the interpretation of its vibrational spectra with consideration on the solvent effect. Infrared and Raman spectra were recorded in solid state as well in solution. The experimental spectra were evaluated using DFT quantum chemical calculations computing the optimized structure, atomic net charges, vibrational frequencies and force constants. The same calculations were done for the molecule in DMSO and aqueous solutions applying the PCM method. The calculated force constants were scaled to the experimentally observed solid state frequencies. The characters of the vibrational modes were determined by their potential energy distributions. Solvent effects on the molecular properties were interpreted. Based on these results vibrational spectra were simulated. Copyright © 2012 Elsevier B.V. All rights reserved.

Modelling of the Thermo-Physical and Physical Properties for Solidification of Al-Alloys

NASA Astrophysics Data System (ADS)

Saunders, N.; Li, X.; Miodownik, A. P.; Schillé, J.-P.

The thermo-physical and physical properties of the liquid and solid phases are critical components in casting simulations. Such properties include the fraction solid transformed, enthalpy release, thermal conductivity, volume and density, all as a function of temperature. Due to the difficulty in experimentally determining such properties at solidification temperatures, little information exists for multi-component alloys. As part of the development of a new computer program for modelling of materials properties (JMatPro) extensive work has been carried out on the development of sound, physically based models for these properties. Wide ranging results will presented for Al-based alloys, which will include more detailed information concerning the density change of the liquid that intrinsically occurs during solidification due to its change in composition.

The plane-wave DFT investigations into the structure and the 11B solid-state NMR parameters of lithium fluorooxoborates

NASA Astrophysics Data System (ADS)

Czernek, Jiří; Brus, Jiří

2016-12-01

The strategy for an application of the first-principles calculations on crystalline systems to predict the 11B solid-state NMR powder-patterns is described, and its efficacy is demonstrated for two novel lithium-containing fluorooxborates, Li2B3O4F3 and Li2B6O9F2. This strategy involves the plane-wave DFT computations of the NMR parameters, whose values are then scaled and used in the spectral simulations, and are supposed to be directly applicable in the NMR crystallography studies of boron-containing systems. In particular, the GIPAW method and the PBE, PW91, and RPBE functionals are applied. Issues specific to the signal-assignment of the two compounds are also discussed.

Simulation Engine for Fluid Solid Interaction Problems and its Application to the Modelling of Air Blast Hazards in Block Cave Mining.

NASA Astrophysics Data System (ADS)

Galindo Torres, S. A.; Scheuermann, A.; Ruest, M.

2016-12-01

Air blasts that may occur in a block caving mining operation represent a significant hazard for personnel as well as to mining infrastructure. Uncontrolled caving of a large volume of broken rock into a mine void causes compression of the air within, forcing it to flow at high velocities into connecting tunnels such as extraction points beneath the cave or observation points intersecting the cave. This high velocity flow of air can cause injury to personnel and significant damage to equipment. In this presentation, we introduce a simulation engine for the air blast problem. The solid material is modelled using the Discrete Element Method (DEM) and the fluid (air) is modelled using the Lattice Boltzmann Method (LBM). The combined DEM-LBM approach has been introduced by our group at the University of Queensland[1]. LBM allows us to introduce an appropriate equation of state for the air that simulates compressibility as a function of the speed of sound. Validation examples are presented to justify the use of this tool for an air blasting situation. A section view of one simulation is provided in Fig 1. An investigation into the risk of developing air pockets as a function of fragment size distribution is also conducted and described. The fragment size distribution can be assessed during mining and the risk of air pockets forming (and consequently of air blast occurring) can be deduced and mitigation measures put in place. The effect of other key variables that can be determined from geotechnical investigations, such as fracture frequency, are also systematically explored. It is expected that the results of this study can elucidate key features of the air blasting phenomenon in order to formulate safer mining protocols. references 1. Galindo-Torres, S.A., A coupled Discrete Element Lattice Boltzmann Method for the simulation of fluid-solid interaction with particles of general shapes. Computer Methods in Applied Mechanics and Engineering, 2013. 265(0): p. 107-119.

Computing the absolute Gibbs free energy in atomistic simulations: Applications to defects in solids

NASA Astrophysics Data System (ADS)

Cheng, Bingqing; Ceriotti, Michele

2018-02-01

The Gibbs free energy is the fundamental thermodynamic potential underlying the relative stability of different states of matter under constant-pressure conditions. However, computing this quantity from atomic-scale simulations is far from trivial, so the potential energy of a system is often used as a proxy. In this paper, we use a combination of thermodynamic integration methods to accurately evaluate the Gibbs free energies associated with defects in crystals, including the vacancy formation energy in bcc iron, and the stacking fault energy in fcc nickel, iron, and cobalt. We quantify the importance of entropic and anharmonic effects in determining the free energies of defects at high temperatures, and show that the potential energy approximation as well as the harmonic approximation may produce inaccurate or even qualitatively wrong results. Our calculations manifest the necessity to employ accurate free energy methods such as thermodynamic integration to estimate the stability of crystallographic defects at high temperatures.

Method for computationally efficient design of dielectric laser accelerator structures

DOE PAGES

Hughes, Tyler; Veronis, Georgios; Wootton, Kent P.; ...

2017-06-22

Here, dielectric microstructures have generated much interest in recent years as a means of accelerating charged particles when powered by solid state lasers. The acceleration gradient (or particle energy gain per unit length) is an important figure of merit. To design structures with high acceleration gradients, we explore the adjoint variable method, a highly efficient technique used to compute the sensitivity of an objective with respect to a large number of parameters. With this formalism, the sensitivity of the acceleration gradient of a dielectric structure with respect to its entire spatial permittivity distribution is calculated by the use of onlymore » two full-field electromagnetic simulations, the original and ‘adjoint’. The adjoint simulation corresponds physically to the reciprocal situation of a point charge moving through the accelerator gap and radiating. Using this formalism, we perform numerical optimizations aimed at maximizing acceleration gradients, which generate fabricable structures of greatly improved performance in comparison to previously examined geometries.« less

[Numerical finite element modeling of custom car seat using computer aided design].

PubMed

Huang, Xuqi; Singare, Sekou

2014-02-01

A good cushion can not only provide the sitter with a high comfort, but also control the distribution of the hip pressure to reduce the incidence of diseases. The purpose of this study is to introduce a computer-aided design (CAD) modeling method of the buttocks-cushion using numerical finite element (FE) simulation to predict the pressure distribution on the buttocks-cushion interface. The buttock and the cushion model geometrics were acquired from a laser scanner, and the CAD software was used to create the solid model. The FE model of a true seated individual was developed using ANSYS software (ANSYS Inc, Canonsburg, PA). The model is divided into two parts, i.e. the cushion model made of foam and the buttock model represented by the pelvis covered with a soft tissue layer. Loading simulations consisted of imposing a vertical force of 520N on the pelvis, corresponding to the weight of the user upper extremity, and then solving iteratively the system.