Publications

Displaying 101 - 118 of 118

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

Coarse-Grained Strategy for Modeling Protein Stability in Concentrated Solutions III: Directional Protein Interactions

June 1, 2007

Author(s)

Jason K. Cheung, Vincent K. Shen, Jeffrey R. Errington, Thomas M. Truskett

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

Comparative Study of the Effect of Tail Corrections on Surface Tension Determined by Molecular Simulation

May 12, 2007

Author(s)

Vincent K. Shen, Raymond D. Mountain, Jeffrey R. Errington

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 introduced by

Nucleation and Cavitation of Spherical, Cylindrical, and Slab-Like Droplets and Bubbles in Small Systems

July 1, 2006

Author(s)

Luis G. MacDowell, Vincent K. Shen, Jeffrey R. Errington

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 sequences

Determination of Surface Tension in Binary Mixtures Using Transition-Matrix Monte Carlo

January 1, 2006

Author(s)

Vincent K. Shen, Jeffrey R. Errington

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 apparent

Direct Evaluation of Multi-Component Phase Equilibria Using Flat-Histogram Methods

October 1, 2005

Author(s)

Jeffrey R. Errington, Vincent K. Shen

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 includes

Determination of Fluid-Phase Behavior Using Transition-Matrix Monte Carlo: Binary Lennard-Jones Mixtures

February 1, 2005

Author(s)

Vincent K. Shen, Jeffrey R. Errington

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

Metastability and Instability in the Lennard-Jones Fluid Investigated by Transition-Matrix Monte Carlo

September 1, 2004

Author(s)

Vincent K. Shen, Jeffrey R. Errington

Grand canonical transition-matrix Monte Carlo is used to investigate kinetic and thermodynamic stability limits of the liquid and vapor in the Lennard-Jones fluid. Kinetic spinodal are associated with a vanishing of the free energy barrier between

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