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Author: vincent shen

Displaying records 11 to 20 of 23 records.
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11. The Fifth Industrial Fluid Properties Simulation Challenge
Published: 8/5/2009
Authors: F Case, Anne Marie 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

12. 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

13. 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

14. Residual Multiparticle Entropy Does Not Generally Change Sign Near Freezing
Published: 4/13/2008
Authors: William P. Krekelberg, Vincent K Shen, Jeffrey R. Errington, Thomas M. Truskett
Abstract: 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- ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=832223

15. Confinement, Entropy, and Single-Particle Dynamics of Equilibrium Hard-Sphere Mixtures
Published: 10/18/2007
Authors: Jeetain Mittal, Vincent K Shen, Jeffrey R. Errington, Thomas M. Truskett
Abstract: 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 e ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=832009

16. The third industrial fluid properties simulation challenge
Published: 9/7/2007
Authors: F Case, John K. Brennan, Anne Marie Chaka, Kerwin Dobbs, Daniel G Friend, David Frurip, Peter A. Gordon, J Moore, Raymond Dale Mountain, J Olson, Richard Ross, Martin Schiller, Vincent K Shen
Abstract: 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 ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=901597

17. Coarse-Grained Strategy for Modeling Protein Stability in Concentrated Solutions III: Directional Protein Interactions
Published: 6/1/2007
Authors: Jason K. Cheung, Vincent K Shen, Jeffrey R. Errington, Thomas M. Truskett
Abstract: We introduce an extension to the coarse-grained modeling strategy described in parts I and II of this investigation to account for the possibility of non-uniform spatial distributions of hydrophobic residues on the solvent-exposed surfaces of native ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831991

18. Comparative Study of the Effect of Tail Corrections on Surface Tension Determined by Molecular Simulation
Published: 5/12/2007
Authors: Vincent K Shen, Raymond Dale Mountain, Jeffrey R. Errington
Abstract: We report results from a comparative study of the influence of tail corrections on the surface tension of the Lennard-Jones fluid. We find that cutoff-independent surface tensions can be obtained by applying a set of tail corrections recently introdu ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=832000

19. Nucleation and Cavitation of Spherical, Cylindrical, and Slab-Like Droplets and Bubbles in Small Systems
Published: 7/1/2006
Authors: Luis G MacDowell, Vincent K Shen, Jeffrey R. Errington
Abstract: We employ a capillary drop model and obtain analytical results that allow us to predict the shape of subcritical isotherms inside the coexistence region of small finite-sized systems. We find that depending on system size, there exist different sequ ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831975

20. Determination of Surface Tension in Binary Mixtures Using Transition-Matrix Monte Carlo
Published: 1/1/2006
Authors: Vincent K Shen, Jeffrey R. Errington
Abstract: We present a methodology based on grand-canonical transition-matrix Monte Carlo and finite-size scaling analysis to calculate surface tensions in binary mixtures. In particular, mixture transition-matrix Monte Carlo is first used to calculate apparen ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831971



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