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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 ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=912491

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 ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=909818

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 ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=908981

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 ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=908335

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 ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=904139

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 ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=904079

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 ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=903634

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 ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=902566

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 ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=901188

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 ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=832318



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