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Displaying 1 - 25 of 61

The Ninth Industrial Fluid Properties Simulation Challenge

May 1, 2018
Author(s)
Jonathan D. Moore, Raymond D. Mountain, Richard B. Ross, Vincent K. Shen, Daniel Siderius, Kenneth D. Smith
The Ninth Industrial Fluid Properties Simulation Challenge aimed to test the ability of molecular modeling approaches to predict water/oil interfacial tension (IFT) at conditions of high temperature and pressure. In particular, the challenge featured water

Simulation-aided Correlations for the Dielectric Constant of H2S, SO2, and SF6

August 16, 2017
Author(s)
Allan H. Harvey, Raymond D. Mountain
A new method is developed for correlating the static dielectric constant of polar fluids over wide ranges of conditions where few experimental data exist. Molecular dynamics simulations are used to establish the temperature and density dependence of the

Molecular Dynamics Simulation of Trimer Self-Assembly Under Shear

March 6, 2017
Author(s)
Raymond D. Mountain, Harold Hatch, Vincent K. Shen
The self-assembly of patchy trimer particles with one attractive bead and two repulsive beads is investigated with nonequilibrium molecular dynamics simulations in the presence of a velocity gradient, as would be produced by the application of a shear

Adsorption, X-ray Diffraction, Photoelectron, and Atomic Emission Spectroscopy Benchmark Studies for the Eighth Industrial Fluid Properties Simulation Challenge

January 31, 2016
Author(s)
Daniel Siderius, Vincent K. Shen, Raymond D. Mountain, Richard B. 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 particular, on

The Eighth Industrial Fluid Properties Simulation Challenge

January 31, 2016
Author(s)
Daniel Siderius, Vincent K. Shen, Raymond D. Mountain, Nathan E. Schultz, Riaz Ahmad, John K. Brennan, Kevin A. Frankel, Jonathan D. Moore, Richard B. Ross, Matthias Thommes, Kenneth D. Smith
The 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. In particular, the eighth challenge focused on

Perfluorohexane Adsorption in BCR-704 Faujasite Zeolite Benchmark Studies for the Seventh Industrial Fluid Properties Simulation Challenge

January 6, 2014
Author(s)
Richard B. Ross, John K. Brennan, Kevin A. Frankel, Jonathan D. Moore, Raymond D. Mountain, Joshua D. Moore, Riaz Ahmad, Matthias Thommes, Vincent K. Shen, Nathan E. Schultz, Daniel Siderius, Kenneth D. Smith
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 the

The Seventh Industrial Fluid Properties Simulation Challenge

October 8, 2013
Author(s)
Riaz Ahmad, John K. Brennan, Kevin A. Frankel, Jonathan D. Moore, Joshua D. Moore, Raymond D. Mountain, Richard B. Ross, Vincent K. Shen, Nathan E. Schultz, Daniel Siderius, Kenneth D. Smith, Matthias Thommes
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 of

The sixth industrial fluid properties simulation challenge

July 28, 2011
Author(s)
F Case, Anne M. Chaka, Jonathan D. Moore, Raymond D. Mountain, Richard B. Ross, Vincent K. Shen, Eric A. Stahlberg
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 pressure

Microstructure and hydrogen bonding in water-acetonitrile mixtures

November 19, 2010
Author(s)
Raymond D. Mountain
The connection between hydrogen bonding between water and acetonitrile in determining the microheterogeneity of the liquid mixture is examined using NPT molecular dynamics simulations. Mixtures for six, rigid, three-site models for acetonitrile and one

Ergodic Convergence Times For Molecular Liquids

January 22, 2010
Author(s)
Raymond D. Mountain
A problem common to all molecular dynamics and Monte Carlo simulations used to estimate fluid properties is how to decide when adequate sampling of the phase space of the system has been realized. One procedure for addressing the sampling question is to

The Fifth Industrial Fluid Properties Simulation Challenge

August 5, 2009
Author(s)
F Case, Anne M. Chaka, J Moore, Raymond D. Mountain, J Olson, Richard B. Ross, Martin Schiller, Vincent K. Shen, Eric A. Stahlberg
The fifth industrial fluid properties simulation challenge was held in 2008. In it the contestants were challenged to predict specific, industrially relevant, properties of fluid systems, namely the 1-octanol /water partition coefficient and the infinite

Editorial

December 25, 2008
Author(s)
Raymond D. Mountain

Pair Correlation Functions in Mixtures of Lennard-Jones Particles

June 3, 2008
Author(s)
Raymond D. Mountain, Yedhud A. Ben-Naim
The pair correlation functions for a mixture of two Lennard-Jones (LJ) particles were computed by both the Percus-Yevick equations and by molecular dynamics. The changes in the pair correlation function resulting from changes in the composition of the

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

Solvation Structure of Ions in Water

February 14, 2007
Author(s)
Raymond D. Mountain
Molecular dynamics simulations of ions in water are reported for solutionsof varying solute concentration at ambient conditions for6 cations and 4 anions in 10 solutes. The solutes were selected to show trends inproperties as the size and charge density of

Molecular Dynamics Calculations of the Viscosity of Xenon Gas

February 1, 2007
Author(s)
Raymond D. Mountain
The density variation of the viscosity of xenon gas is determined using molecular dynamics simulation with a semi-empirical pair potential fit to low density gas properties. The gas states ranged in density from 48.4 kg m-3 to 999 kg m-3 and varied in

A C-S-H Atomic-Scale Computational Toolkit: Application to Service Life Modeling

September 1, 2006
Author(s)
Kenneth A. Snyder, Raymond D. Mountain, Antonio Faraone
A computational toolkit is being developed for studying materials relevant to portland cement hydration. The toolkit will eventually include both a materials database and a collection of computational tools for constructing atomic-scale models, of both