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You searched on: Author: Vincent Shen

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1. Self-Assembly of Trimer Colloids: Effect of shape and interaction range
Published: 4/5/2016
Authors: Harold Wickes Hatch, Seung Y. Yang, Jeetain Mittal, Vincent K Shen
Abstract: Trimers with one attractive bead and two repulsive beads, similar to recently synthesized trimer patchy colloids, were simulated with flat-histogram Monte Carlo methods to obtain the stable self-assembled structures for different shapes and interac ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=919870

2. Relation Between Pore Size and the Compressibility of a Confi ned Fluid
Published: 11/18/2015
Authors: Daniel W Siderius, Vincent K Shen, William P Krekelberg, Gennady Y Gor, Christopher J Rasmussen, Noam Bernstein
Abstract: When a fluid is conned to a nanopore, its thermodynamic properties differ from the properties of a bulk fluid. Measuring certain properties of con fined fluid can provide information about the pore sizes. Here we report a simple relation between ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=918911

3. Computational Study of Trimer Self-Assembly and Fluid Phase Behavior
Published: 4/24/2015
Authors: Harold Wickes Hatch, Vincent K Shen, Jeetain Mittal
Abstract: 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 ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=917884

4. Elucidating the Effects of Adsorbent Flexibility on Fluid Adsorption Using Simple Models and Flat-Histogram Sampling Methods
Published: 6/24/2014
Authors: Vincent K Shen, Daniel W Siderius
Abstract: Using flat-histogram Monte Carlo methods, we investigate the adsorptive behavior of the square-well fluid in two simple slit-pore- like models intended to capture fundamental characteristics of flexible adsorbent materials. The models require thermo ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=915704

5. Perfluorohexane Adsorption in BCR-704 Faujasite Zeolite Benchmark Studies for the Seventh Industrial Fluid Properties Simulation Challenge
Published: 1/6/2014
Authors: Richard Ross, John K. Brennan, Kevin A Frankel, Jonathan D Moore, Raymond Dale Mountain, Joshua D Moore, Riaz Ahmad, Matthias Thommes, Vincent K Shen, Nathan E Schultz, Daniel W Siderius, Kenneth D Smith
Abstract: The primary goal of the seventh industrial fluid properties simulation challenge was to test the ability of molecular simulation methods to predict the adsorption of organic adsorbates in zeolitic materials. The challenge focused, in particular, on ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=914428

6. Connection between thermodynamics and dynamics of simple fluids in highly attractive pores
Published: 10/25/2013
Authors: William P Krekelberg, Vincent K Shen, Daniel W Siderius, Thomas M. Truskett, Jeffrey R. Errington
Abstract: 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 ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=914566

7. The Seventh Industrial Fluid Properties Simulation Challenge
Published: 10/8/2013
Authors: Riaz Ahmad, John K. Brennan, Kevin A Frankel, Jonathan D Moore, Joshua D Moore, Raymond Dale Mountain, Richard Ross, Vincent K Shen, Nathan E Schultz, Daniel W Siderius, Kenneth D Smith, Matthias Thommes
Abstract: The primary goal of the seventy industrial fluid properties simulation challenge was to test the ability of molecular simulation methods to predict the adsorption of organic adsorbates in zeolite materials. Zeoliet adsorbents are used in a variety o ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=913980

8. 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

9. 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

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



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