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1. Adsorption, X-ray Diffraction, Photoelectron, and Atomic Emission Spectroscopy Benchmark Studies for
the Eighth Industrial Fluid Properties Simulation Challenge
Daniel W Siderius, Vincent K Shen, Raymond Dale Mountain, Richard Ross, David B Aeschliman, Riaz Ahmad, John K. Brennan, Myles L Brostrom, Kevin A Frankel, Jonathan D Moore, Joshua D Moore, Derrick M Poirier, Matthias Thommes, Nathan E Schultz, Kenneth D Smith
The primary goal of the eighth industrial fluid properties simulation challenge was to test the
ability of molecular simulation methods to predict the adsorption of organic adsorbates in
activated carbon materials. The challenge focused, in par ...
2. Available states and available space: Static properties that predict dynamics of confined fluids
Vincent K Shen, Gaurav Goel, William P. Krekelberg, Mark J. Pond, Jeetain Mittal, Jeffrey R. Errington, Thomas M. Truskett
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 ...
3. Coarse-Grained Strategy for Modeling Protein Stability in Concentrated Solutions III: Directional Protein Interactions
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 ...
4. Comparative Study of the Effect of Tail Corrections on Surface Tension Determined by Molecular Simulation
Vincent K Shen, Raymond Dale 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 introdu ...
5. Composition and concentration anomalies for structure and dynamics of Gaussian-core mixtures
Vincent K Shen, Mark J. Pond, William P. Krekelberg, Jeffrey R. Errington, Thomas M. Truskett
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 ...
6. Computational Study of Trimer Self-Assembly and Fluid Phase Behavior
Harold Wickes Hatch, Vincent K Shen, Jeetain Mittal
The fluid phase diagram of trimer particles composed of one central attractive bead and two repulsive beads was determined as a
function of simple geometric parameters using flat-histogram Monte Carlo methods. A variety of self-assembled structures ...
7. Confinement, Entropy, and Single-Particle Dynamics of Equilibrium Hard-Sphere Mixtures
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 e ...
8. Connection between thermodynamics and dynamics of simple fluids in highly attractive pores
William P Krekelberg, Vincent K Shen, Daniel W Siderius, Thomas M. Truskett, Jeffrey R. Errington
We investigate the structural and diffusive dynamics properties of a model fluid in highly-absorptive cylindrical pores. At subcritical temperatures, self diffusion displays three distinct regimes as a function of average pore density ρ: 1) a de ...
9. Depletion-Driven Crystallization of Cubic Colloids Sedimented on a Surface
Harold Wickes Hatch, William P Krekelberg, Steven D Hudson, Vincent K Shen
Cubic colloids, sedimented on a surface and immersed in a solution of depletant molecules, were modeled with a family of shapes
which smoothly varies from squares to circles. Using Wang-Landau simulations with expanded ensembles, we observe the
10. Determination of Fluid-Phase Behavior Using Transition-Matrix Monte Carlo: Binary Lennard-Jones Mixtures
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-ca ...