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Author: vincent shen
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1. 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

2. 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

3. 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

4. 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

5. 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

6. Determination of Fluid-Phase Behavior Using Transition-Matrix Monte Carlo: Binary Lennard-Jones Mixtures
Published: 2/1/2005
Authors: Vincent K Shen, Jeffrey R. Errington
Abstract: We present a new computational methodology for determining fluid-phase equilibria in binary mixtures. The method is based on a combination of highly efficient transition-matrix Monte Carlo and histogram reweighting. In particular, a directed grand-ca ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831946

7. 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

8. Direct Evaluation of Multi-Component Phase Equilibria Using Flat-Histogram Methods
Published: 10/1/2005
Authors: Jeffrey R. Errington, Vincent K Shen
Abstract: We present a method for directly locating density-driven phase transitions in multi-component systems. Phase coexistence conditions are determined through manipulation of a total density probability distribution evaluated over a density range that i ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831960

9. 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

10. 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