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In simulations

Sufficiently accurate thermodynamic models used for calculating these equilibria are not available In simulation programs. It Is generally not recommended to use the models proposed. Only a specific study based on accurate experimental results and using a model adapted to the case will succeed. [Pg.171]

For several years, the French Atomic Energy Commission (CEA) has developed modelling tools for ultrasonic NDT configurations. Implemented within the CIVA software for multiple technique NDT data acquisition and processing [1,2], these models are not only devoted to laboratory uses but also dedicated to ultrasonic operators without special training in simulation techniques. This approach has led us to develop approximate models carrying out the compromise between as accurate as possible quantitative predictions and simplicity, speed and intensive use in an industrial context. [Pg.735]

Here =MkT. In a real system the thennal coupling with surroundings would happen at the surface in simulations we avoid surface effects by allowing this to occur homogeneously. The state of the surroundings defines the temperature T of the ensemble. [Pg.2246]

The Gibbs ensemble method has been outstandingly successfiil in simulating complex fluids and mixtures. [Pg.2269]

Thus, the apparent interfacial width is measured in simulations or experiments, is larger than the... [Pg.2373]

York, D.M., Wlodawer, A., Pederson, L.G., Darden, T.A. Atomic-level accuracy in simulation of large protein crystals. Proc. Natl Acad. Sci. USA 91 (1994) 8715-8718. [Pg.31]

Fig. 1. Exit route of xenon in simulations of the extraction process. The xenon atom is solid black. The atoms of the residues surrounding the exit path are shown a.s spheres, and the protein backbone is shown as a thin curve. On the left, the xenon is viewed through the exit between residues on the right, the view is from (ho side and the direction of the tug is marked with a line. Fig. 1. Exit route of xenon in simulations of the extraction process. The xenon atom is solid black. The atoms of the residues surrounding the exit path are shown a.s spheres, and the protein backbone is shown as a thin curve. On the left, the xenon is viewed through the exit between residues on the right, the view is from (ho side and the direction of the tug is marked with a line.
The three-body contribution may also be modelled using a term of the form i ( AB,tAc,J Bc) = i A,B,c exp(-Q AB)exp(-/i Ac)exp(-7 Bc) where K, a, j3 and 7 are constants describing the interaction between the atoms A, B and C. Such a functional form has been used in simulations of ion-water systems, where polarisation alone does not exactly model configurations when there are two water molecules close to an ion [Lybrand and Kollman 1985]. The three-body exchange repulsion term is thus only calculated for ion-water-water trimers when the species are close together. [Pg.231]

P, J L Finney, J D Nicholas and J E Quinn 1979. Cooperative Effects in Simulated Water. Nature 2 459-464. [Pg.266]

M, A Wlodawer, L G Pedersen and T A Darden 1994. Atomic-level Accuracy in Simulations of irge Protein Crystals. Proceedings of the National Academy of Sciences USA 91 8715-8718. [Pg.366]

Fig. 7.23 In simulations of stearic add on a hydrophobic surface hydrogen bonding between the head groups is important in controlling the orientation of the molecules [Kim et al, 1994b],... Fig. 7.23 In simulations of stearic add on a hydrophobic surface hydrogen bonding between the head groups is important in controlling the orientation of the molecules [Kim et al, 1994b],...
It is also possible to simulate nonequilibrium systems. For example, a bulk liquid can be simulated with periodic boundary conditions that have shifting boundaries. This results in simulating a flowing liquid with laminar flow. This makes it possible to compute properties not measurable in a static fluid, such as the viscosity. Nonequilibrium simulations give rise to additional technical difficulties. Readers of this book are advised to leave nonequilibrium simulations to researchers specializing in this type of work. [Pg.305]

Caution Solvation in simulations can significantly increase computation time so that the simulation may be impractical. [Pg.85]

During the third quarter of the twentieth century, with improved nonwoven fabrics, man-made leathers finally succeeded in simulating leather to such an extent that they are nearly identical in appearance, physical properties, and stmcture. These leathers have enjoyed success in all leather-use areas. With the technology of microfibers, they continue to evolve both in quaUty and quantity. [Pg.88]

Durability. Grass-like surfaces intended for heavy-duty athletic use should have a service life of at least eight years, a common warranty period provided by suppHers. Lifetime is more or less proportional to the ultraviolet (uv) exposure (sunlight) and to the amount of face ribbon available for wear, but pile density and height also have an effect. Color is a factor generally uv absorption is highest with red fabrics and least with blue. In addition, different materials respond differendy to abrasive wear. These effects caimot be measured except in simulated field use and controlled laboratory experiments, which do not necessarily redect field conditions. [Pg.534]

For tests performed in simulated situations such as the snag tests, the results are meaningful only if an estabUshed correlation exists between performance in the tests and in wear situations. Thus, the acceptable level of performance in the test should not be selected arbitrarily but should be estabhshed in actual wear studies (122). [Pg.459]

Vanadium is resistant to attack by hydrochloric or dilute sulfuric acid and to alkali solutions. It is also quite resistant to corrosion by seawater but is reactive toward nitric, hydrofluoric, or concentrated sulfuric acids. Galvanic corrosion tests mn in simulated seawater indicate that vanadium is anodic with respect to stainless steel and copper but cathodic to aluminum and magnesium. Vanadium exhibits corrosion resistance to Hquid metals, eg, bismuth and low oxygen sodium. [Pg.382]


See other pages where In simulations is mentioned: [Pg.135]    [Pg.484]    [Pg.1810]    [Pg.2243]    [Pg.2246]    [Pg.2368]    [Pg.2373]    [Pg.2378]    [Pg.2645]    [Pg.2937]    [Pg.11]    [Pg.13]    [Pg.59]    [Pg.110]    [Pg.133]    [Pg.145]    [Pg.197]    [Pg.205]    [Pg.228]    [Pg.348]    [Pg.352]    [Pg.390]    [Pg.414]    [Pg.492]    [Pg.499]    [Pg.596]    [Pg.608]    [Pg.206]    [Pg.104]    [Pg.494]    [Pg.147]    [Pg.574]    [Pg.227]   
See also in sourсe #XX -- [ Pg.492 ]




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A framework for simulation-based integrated planning of supply chains in chemical industry

Ab Initio Quantum Simulation in Solid State Chemistry

Application of 3D Printing in Medical Simulation and Education

Assessment in Simulation Training

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CBS Engineering Properties in Simulated Downhole Environment

Challenges in Establishing a Simulation Hospital

Challenges in Molecular Dynamics Simulations of Multicomponent Oxide Glasses

Computer Simulation of Polymer Blends in Thin Films

Computer Simulations of Proton Transfer in Proteins and Solutions

Computer simulation in materials science

Computer simulations in polymer physics

Control Strategy Used in the Dynamic Simulation

Correlation functions, in simulations

D. Britz, J. Strutwolf, Digital Simulation in Electrochemistry, Monographs

Degradation in Laboratory Tests Simulating Real Aquatic Environments

Dynamics Simulations of Energy Deposition in Solids

Dynamics Simulations of Ion Intercalation in Lithium Batteries

Dynamics Simulations of Microphase Separation in Block Copolymers

Dynamics Simulations of Proton Transfer Reactions in Solution

Enthalpy Description in Process Simulation Programs

Enthalpy descriptions, in process simulation

Expander Models in Simulators

Extending the Time Scale in Atomically Detailed Simulations

FDTD Simulation of Light Propagation in Nanotube Arrays

First-Principle Simulation in Materials Science

Flow simulation in a single blade partially filled mixer

In situ methods and simulation techniques

Interatomic Bonding in Solids: Fundamentals,Simulation,andApplications, First Edition. Valim Levitin

Interatomic potentials in zeolite simulations

LCP and their Parameters Established in Simulations

Living in the World Simulator

Local Multipole Expansions in MD Simulations

MD Simulations in vacuo

Modeling Polymers in Molecular Simulations

Modelling and Simulation in SMB for Chiral Purification

Models Used in Monte Carlo Simulations of Polymers

Molecular dynamics simulations of Li ion and H-conduction in polymer electrolytes

Monitoring in simulations

Monte Carlo Simulations in Project Valuation under Risk

Motion and Force Analysis in Minimal Access Simulation

Moving bed, in chromatography simulated

NC simulation in PWR and WWER-440 ITF

Notation of the Wilson, NRTL, and UNIQUAC Equations in Process Simulation Programs

Numerical Simulation Methods in Shock-Wave Chemistry

Numerical Simulations of Unit Operations in Pharmaceutical Solid Dose Manufacturing

Numerical Waves in High-Fidelity Simulations of Reacting Flows

Numerical simulation of particle fluidization behaviors in a rotating

Numerical simulations of solvation in simple polar solvents Results and discussion

Numerical simulations of solvation in simple polar solvents The simulation model

Observation and simulation of flow in vegetation canopies

Opening the Dynamic Simulation in Aspen Dynamics

Ore deposit simulation and reserve estimation in Masjeddaghi epithermal gold mineralization Azerbayjan - Iran

Phase space, in simulations

Phases in a simulation

Poly degradation behaviour in laboratory-simulated aerobic liquid

Poly degradation behaviour in laboratory-simulated anaerobic liquid

Potentials and Algorithms for Incorporating Polarizability in Computer Simulations

Pump Models in Simulators

Role of Water in Radical Reactions Molecular Simulation and Modelling

Sampling the chemical potential in NVT simulations

Sensitivity Analysis in Biomolecular Simulation

Shrinkage and Segregation Kinetics in an MC Simulation

Simulated Annealing by Molecular Dynamics Simulation in Cartesian Space

Simulated Moving Bed in the Commercial Production of Sertraline

Simulating Physisorption in Porous Solids

Simulating Proton Transport in a Pore

Simulation in Electrochemistry

Simulation in Innovations

Simulation in Materials Science

Simulation in Minimal Access Surgery

Simulation in the Theory of Ionic Solutions

Simulation in the proof of unforgeability

Simulation model for the determination of changes in costs and capital commitment

Simulation of Free-radical Polymerization in Microflow Systems

Simulation of Gas Storage in PAFs

Simulation of Network Build-up in n-Dimensional Space

Simulation of POPs behavior in soil compartment

Simulation of Saturated Droplet Impact on Flat Surface in the Leidenfrost Regime

Simulation of Shock Wave Focusing in Combustible Mixture

Simulation of cavitation in a glassy polymer at the atomic level

Simulation of the Rouse Relaxation Modulus — in an Equilibrium State

Simulation of wall slip in a rubber mixer

Simulation results in polycarbonate

Simulation results in polypropylene

Simulation to Assist in Process Creation

Simulation-Supported Workflow Optimization in Process Engineering

Simulations in Clinical Drug Development Practical Examples

Simulations of AFPS in a continuum

Single-chain-in-mean-field simulation

Solubility in Simulated Biological Fluids

Solvent Models in Molecular Dynamics Simulations A Brief Overview

Solvent Simulations of Biomolecules in Cellular Environments

Steps in the simulation-based planning projects

Stochastic Dynamics Simulations of Barrier Crossing in Solution

Tackling stiffness in process simulations by modifications to the model

Tackling stiffness in process simulations the properties of a stiff integration algorithm

Techniques for Simulating Reaction Dynamics in Solution

Temporal Upscaling of KMC Simulation in Well-mixed Systems

The Importance of Simulations in Chemical and Bioprocess Engineering

The Simulation Algorithm in Five Steps

Theoretical Simulations of Free Energy Relationships in Proton Transfer

Use of Kinetic Models for Solid State Reactions in Combustion Simulations

Using Reduced Chemistry Models in Multidimensional Simulations without Introducing Error

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