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Author: Vincent Shen

Displaying records 1 to 10 of 23 records.
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1. 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

2. 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

3. 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

4. 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

5. 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

6. 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

7. The sixth industrial fluid properties simulation challenge
Published: 7/28/2011
Authors: F Case, Anne Marie Chaka, Jonathan D Moore, Raymond Dale Mountain, Richard Ross, Vincent K Shen, Eric A. Stahlberg
Abstract: The sixth industrial fluid properties simulation challenge was held in 2010. The contestants were challenged to predict mutual solubility in liquid-liquid equilibria (LLE) for the PROGLYDE DMM + water system at various temperatures and atmospheric pr ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=908335

8. Molecular Simulation Study of Anisotropic Wetting
Published: 3/10/2010
Authors: Eric M Grzelak, Vincent K Shen, Jeffrey R. Errington
Abstract: We study anisotropic wetting in systems governed by Lennard-Jones interactions. Molecular simulation is used to obtain the macroscopic contact angle a fluid adopts on face-centered-, body-centered-, and simple-cubic lattices with the (100), (110), o ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=904139

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. 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



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