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Search Publications by: Vincent K. Shen (Fed)

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Displaying 51 - 73 of 73

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

The Fifth Industrial Fluid Properties Simulation Challenge

August 5, 2009
Author(s)
F Case, Anne M. Chaka, J Moore, Raymond D. Mountain, J Olson, Richard B. Ross, Martin Schiller, Vincent K. Shen, Eric A. Stahlberg
The fifth industrial fluid properties simulation challenge was held in 2008. In it the contestants were challenged to predict specific, industrially relevant, properties of fluid systems, namely the 1-octanol /water partition coefficient and the infinite

Available states and available space: Static properties that predict dynamics of confined fluids

April 8, 2009
Author(s)
Vincent K. Shen, Gaurav Goel, William P. Krekelberg, Mark J. Pond, Jeetain Mittal, Jeffrey R. Errington, Thomas M. Truskett
Although classical density functional theory provides reliable predictions for the static properties of simple equilibrium fluids under confinement, a theory of comparative accuracy for the transport coefficients has yet to emerge. Nonetheless, there is

Pair correlation functions of simple solutes in a Lennard-Jones solvent

November 20, 2008
Author(s)
Yehuda A. Ben Naim, Vincent K. Shen
We have calculated the pair correlation functions for several binary mixtures composed of simple solutes in a Lennard-Jones solvent. In particular, we have studied the solute-solute pair correlation functions and their dependence on the total density, the

Residual Multiparticle Entropy Does Not Generally Change Sign Near Freezing

April 13, 2008
Author(s)
William P. Krekelberg, Vincent K. Shen, Jeffrey R. Errington, Thomas M. Truskett
The residual multiparticle entropy (RMPE) of two- and three-dimensional fluids changes sign near the freezing line, providing a quasi-universal one-phase rule for the location of the liquid-solid transition. We present new simulation results ford

Confinement, Entropy, and Single-Particle Dynamics of Equilibrium Hard-Sphere Mixtures

October 18, 2007
Author(s)
Jeetain Mittal, Vincent K. Shen, Jeffrey R. Errington, Thomas M. Truskett
We use discontinuous molecular dynamics and grand-canonical transition-matrix Monte Carlo simulations to explore how confinement between parallel hard walls modifies the relationships between packing fraction, self-diffusivity, partial molar excess entropy

The third industrial fluid properties simulation challenge

September 7, 2007
Author(s)
F Case, John K. Brennan, Anne M. Chaka, Kerwin Dobbs, Daniel G. Friend, David Frurip, Peter A. Gordon, J Moore, Raymond D. Mountain, J Olson, Richard B. Ross, Martin Schiller, Vincent K. Shen
The third Industrial fluid properties simulation challenge was held from March to September 2006. As in the previous two events, contestants were challenged to predict specific, industrially relevant, properties of fluid systems. Their efforts were judged