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You searched on: Author: vincent shen

Displaying records 11 to 20 of 30 records.
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11. Use of the Grand Canonical Transition-Matrix Monte Carlo Method to Model Gas Adsorption in Porous Materials
Published: 2/21/2013
Authors: Daniel W Siderius, Vincent K Shen
Abstract: We present grand canonical transition-matrix Monte Carlo (GC-TMMC) as an efficient method for simulating gas adsorption processes, with particular emphasis on subcritical gas adsorption in which capillary phase transitions are present. As in other a ...

12. Osmotic virial coefficients for model protein and colloidal solutions: Importance of ensemble constraints
Published: 5/3/2012
Authors: Daniel W Siderius, William P Krekelberg, Christopher J Roberts, Vincent K Shen
Abstract: Rayleigh light scattering is often used to quantify protein-protein interactions in solution via experimental measurement of the osmotic second virial coefficient (OSVC), but analysis of measurements from such experiments requires identification of a ...

13. Impact of surface roughness on diffusion of confined fluids
Published: 10/17/2011
Authors: William P Krekelberg, Vincent K Shen, Jeffrey R. Errington, Thomas M. Truskett
Abstract: 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-bo ...

14. The sixth industrial fluid properties simulation challenge
Published: 7/28/2011
Authors: F Case, Anne M. Chaka, Jonathan D Moore, Raymond Dale Mountain, Richard Ross, Vincent K Shen, Eric A. Stahlberg
Abstract: 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 pr ...

15. Molecular Simulation Study of Anisotropic Wetting
Published: 3/10/2010
Authors: Eric M Grzelak, Vincent K Shen, Jeffrey R. Errington
Abstract: 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), o ...

16. Generalized Rosenfeld scalings for tracer diffusivities in not-so- simple fluids: Mixtures and soft particles
Published: 12/14/2009
Authors: William P. Krekelberg, Mark J. Pond, Gaurav Goel, Vincent K Shen, Jeffrey R. Errington, Thomas M. Truskett
Abstract: Rosenfeld [Phys. Rev. A 15, 2545 (1977)] originally noticed that casting the transport coefficients of simple monatomic, equilibrium fluids in a specific dimensionless form makes them approximately single-valued functions of excess entropy. This obse ...

17. Composition and concentration anomalies for structure and dynamics of Gaussian-core mixtures
Published: 8/25/2009
Authors: Vincent K Shen, Mark J. Pond, William P. Krekelberg, Jeffrey R. Errington, Thomas M. Truskett
Abstract: 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 part ...

18. The Fifth Industrial Fluid Properties Simulation Challenge
Published: 8/5/2009
Authors: F Case, Anne M. Chaka, J Moore, Raymond Dale Mountain, J Olson, Richard Ross, Martin Schiller, Vincent K Shen, Eric A. Stahlberg
Abstract: 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 inf ...

19. Available states and available space: Static properties that predict dynamics of confined fluids
Published: 4/8/2009
Authors: Vincent K Shen, Gaurav Goel, William P. Krekelberg, Mark J. Pond, Jeetain Mittal, Jeffrey R. Errington, Thomas M. Truskett
Abstract: 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 ...

20. Pair correlation functions of simple solutes in a Lennard-Jones solvent
Published: 11/20/2008
Authors: Yehuda Arieh Ben Naim, Vincent K Shen
Abstract: 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 ...

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