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Search Publications by: Vincent K. Shen (Fed)

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Displaying 101 - 125 of 152

Relation Between Pore Size and the Compressibility of a Confi ned Fluid

November 18, 2015
Author(s)
Daniel W. Siderius, Vincent K. Shen, William P. Krekelberg, Gennady Y. Gor, Christopher J. Rasmussen, Noam Bernstein
When a fluid is conned to a nanopore, its thermodynamic properties differ from the properties of a bulk fluid. Measuring certain properties of con fined fluid can provide information about the pore sizes. Here we report a simple relation between the pore

Computational Study of Trimer Self-Assembly and Fluid Phase Behavior

April 24, 2015
Author(s)
Harold W. Hatch, Vincent K. Shen, Jeetain Mittal
The fluid phase diagram of trimer particles composed of one central attractive bead and two repulsive beads was determined as a function of simple geometric parameters using flat-histogram Monte Carlo methods. A variety of self-assembled structures were

Perfluorohexane Adsorption in BCR-704 Faujasite Zeolite Benchmark Studies for the Seventh Industrial Fluid Properties Simulation Challenge

January 6, 2014
Author(s)
Richard B. Ross, John K. Brennan, Kevin A. Frankel, Jonathan D. Moore, Raymond D. Mountain, Joshua D. Moore, Riaz Ahmad, Matthias Thommes, Vincent K. Shen, Nathan E. Schultz, Daniel Siderius, Kenneth D. Smith
The primary goal of the seventh industrial fluid properties simulation challenge was to test the ability of molecular simulation methods to predict the adsorption of organic adsorbates in zeolitic materials. The challenge focused, in particular, on the

Connection between thermodynamics and dynamics of simple fluids in highly attractive pores

October 25, 2013
Author(s)
William P. Krekelberg, Vincent K. Shen, Daniel W. Siderius, Thomas M. Truskett, Jeffrey R. Errington
We investigate the structural and diffusive dynamics properties of a model fluid in highly-absorptive cylindrical pores. At subcritical temperatures, self diffusion displays three distinct regimes as a function of average pore density ρ: 1) a decrease in

The Seventh Industrial Fluid Properties Simulation Challenge

October 8, 2013
Author(s)
Riaz Ahmad, John K. Brennan, Kevin A. Frankel, Jonathan D. Moore, Joshua D. Moore, Raymond D. Mountain, Richard B. Ross, Vincent K. Shen, Nathan E. Schultz, Daniel Siderius, Kenneth D. Smith, Matthias Thommes
The primary goal of the seventy industrial fluid properties simulation challenge was to test the ability of molecular simulation methods to predict the adsorption of organic adsorbates in zeolite materials. Zeoliet adsorbents are used in a variety of

Impact of surface roughness on diffusion of confined fluids

October 17, 2011
Author(s)
William P. Krekelberg, Vincent K. Shen, Jeffrey R. Errington, Thomas M. Truskett
Using event-driven molecular dynamics simulations, we quantify how the self diffusivity of confined hard-sphere fluids depends on the nature of the confining boundaries. We explore systems with featureless confining boundaries that treat particle-boundary

The sixth industrial fluid properties simulation challenge

July 28, 2011
Author(s)
F Case, Anne M. Chaka, Jonathan D. Moore, Raymond D. Mountain, Richard B. Ross, Vincent K. Shen, Eric A. Stahlberg
The sixth industrial fluid properties simulation challenge was held in 2010. The contestants were challenged to predict mutual solubility in liquid-liquid equilibria (LLE) for the PROGLYDE DMM + water system at various temperatures and atmospheric pressure

Molecular Simulation Study of Anisotropic Wetting

March 10, 2010
Author(s)
Eric M. Grzelak, Vincent K. Shen, Jeffrey R. Errington
We study anisotropic wetting in systems governed by Lennard-Jones interactions. Molecular simulation is used to obtain the macroscopic contact angle a fluid adopts on face-centered-, body-centered-, and simple-cubic lattices with the (100), (110), or (111)

Composition and concentration anomalies for structure and dynamics of Gaussian-core mixtures

August 25, 2009
Author(s)
Vincent K. Shen, Mark J. Pond, William P. Krekelberg, Jeffrey R. Errington, Thomas M. Truskett
We report molecular dynamics simulation results for two-component fluid mixtures of Gaussian-core particles, focusing on how tracer diffusivities and static pair correlations depend on temperature, particle concentration, and composition. At low particle