Results 291 to 300 of about 129,978 (318)
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Monte Carlo simulation of liquid acetone with a polarizable molecular model
Molecular Physics, 1995A Monte Carlo simulation of liquid acetone was performed in the NVT ensemble. The dielectric polarizability of the molecules was taken into account by induced point dipoles. A reference simulation on a system of non-polarizable molecules was also carried out.
P. Jedlovszky, G. Pálinkás
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The Journal of Chemical Physics, 2014
The Direct Simulation Monte Carlo (DSMC) method typically used for simulating hypersonic Earth re-entry flows requires accurate total collision cross sections and reaction probabilities. However, total cross sections are often determined from extrapolations of relatively low-temperature viscosity data, so their reliability is unknown for the high ...
Neal, Parsons +3 more
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The Direct Simulation Monte Carlo (DSMC) method typically used for simulating hypersonic Earth re-entry flows requires accurate total collision cross sections and reaction probabilities. However, total cross sections are often determined from extrapolations of relatively low-temperature viscosity data, so their reliability is unknown for the high ...
Neal, Parsons +3 more
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Hybrid method for modeling epitaxial growth: Kinetic Monte Carlo plus molecular dynamics
Physical Review B, 2007We conduct molecular dynamics simulations of the collision of atomic clusters with a weakly attractive surface. We focus on an intermediate regime, between soft landing and fragmentation, where the cluster undergoes deformation on impact but remains largely intact and will either adhere to the surface (and possibly slide) or be reflected.
P. Zoontjens, T. P. Schulze, S. C. Hendy
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Adsorption, 2005
We present Mont Carlo computer simulation results for a molecular model of fluids adsorbed in porous carbon materials. The model carbon used is based on the platelet model for carbon of Segarra and Glandt (1994). The model we use has a single basal plane per platelet and the structure is isotropic, disordered, with weak short-range correlations between
Liu, JC, Monson, PA
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We present Mont Carlo computer simulation results for a molecular model of fluids adsorbed in porous carbon materials. The model carbon used is based on the platelet model for carbon of Segarra and Glandt (1994). The model we use has a single basal plane per platelet and the structure is isotropic, disordered, with weak short-range correlations between
Liu, JC, Monson, PA
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Nano Letters, 2007
Rings of single-walled carbon nanotubes (SWNTs) were assembled by dip-pen nanolithography (DPN) generated molecular templates consisting of COOH-terminated monolayers in circular patterns surrounded by passivating CH3-terminated SAMs. Experimental data and atomic-level Monte Carlo simulations show that SWNTs assemble into rings with radii as small as ...
Shengli, Zou +4 more
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Rings of single-walled carbon nanotubes (SWNTs) were assembled by dip-pen nanolithography (DPN) generated molecular templates consisting of COOH-terminated monolayers in circular patterns surrounded by passivating CH3-terminated SAMs. Experimental data and atomic-level Monte Carlo simulations show that SWNTs assemble into rings with radii as small as ...
Shengli, Zou +4 more
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Molecular-Dynamics-Derived Gas–Surface Models for Use in Direct-Simulation Monte Carlo
Journal of Thermophysics and Heat Transfer, 2017In the present work, molecular dynamics is used to study molecular nitrogen impinging on multilayered graphene and fused-quartz surfaces at different incidence speeds and angles to obtain energy ac...
Neil A. Mehta, Deborah A. Levin
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Molecular modelling of liquid crystal systems: An internal coordinate Monte Carlo approach
Liquid Crystals, 1996Abstract A Monte Carlo scheme is presented which is designed to provide a convenient mechanism to model accurately the internal molecular structure of liquid crystalline molecules. The technique stores atomic positions in terms of bond lengths, bond angles and dihedral angles within a Z-matrix, and the Monte Carlo scheme involves generating trial ...
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Experimental validation of a direct simulation by Monte Carlo molecular gas flow model
Journal of Vacuum Science & Technology B: Microelectronics and Nanometer Structures Processing, Measurement, and Phenomena, 1995The Sandia direct simulation Monte Carlo (DSMC) molecular/transition gas flow simulation code has significant potential as a computer-aided design tool for the design of vacuum systems in low pressure plasma processing equipment. The purpose of this work was to verify the accuracy of this code through direct comparison to experiment.
P. K. Shufflebotham +2 more
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Computational Materials Science, 2008
Abstract Molecular statics, molecular dynamics and kinetic Monte-Carlo are used to model the carbon Snoek peak in ferrite. Using an interatomic EAM potential for the Fe–C system, saddle point energies for the diffusion of carbon have been evaluated under uniaxial stress by molecular statics.
Garruchet, Sébastien, Perez, Michel
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Abstract Molecular statics, molecular dynamics and kinetic Monte-Carlo are used to model the carbon Snoek peak in ferrite. Using an interatomic EAM potential for the Fe–C system, saddle point energies for the diffusion of carbon have been evaluated under uniaxial stress by molecular statics.
Garruchet, Sébastien, Perez, Michel
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Surface Science, 1996
Abstract We have modeled molecular beam epitaxial growth by d = 2 + 1 solid-on-solid models using dynamical Monte Carlo simulations. The chosen parameters are representative values of those derived from experimental molecular beam epitaxial growth of GaAs(100), and simulations were carried out over the experimentally relevant range of independent ...
B. Meng, W.H. Weinberg
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Abstract We have modeled molecular beam epitaxial growth by d = 2 + 1 solid-on-solid models using dynamical Monte Carlo simulations. The chosen parameters are representative values of those derived from experimental molecular beam epitaxial growth of GaAs(100), and simulations were carried out over the experimentally relevant range of independent ...
B. Meng, W.H. Weinberg
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