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Industrial Fluid Properties |
IFPSC |
Simulation Collective |
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Miscellaneous
Second Challenge
First Challenge
Miscellaneous
"Computational Science: Ensuring America's Competitiveness."
President's Information Technology Advisory Committee (2005).
http://www.nitrd.gov/pitac/reports/20050609_computational/computational.pdf
"Vison 2020. Chemical Industry of the Future. Technology
Roadmap for Computational Chemistry." (1999).
http://www.chemicalvision2020.org/pdfs/compchem.pdf
P. R. Westmoreland, P. A. Kollman, A. M. Chaka, P. T.
Cummings, K. Morokuma, M. Neurock, E. B. Stechel and P. Vashishta. Applying
Molecular and Materials Modeling: An International Comparative Study (Kluwer
Academic, New York, 2002).
http://www.wtec.org/loyola/molmodel/mm_final.pdf
Workshop on Predicting the Thermophysical Properties of
Fluids by Molecular Simulation, June 18-19, 2001.
http://fluidproperties.org/ptpfms/home.html
NSF Workshop on Future Directions in Molecular Modeling
and Simulation: Fundamentals and Applications, Nov. 3-4, 1997.
http://boltzmann.vuse.vanderbilt.edu/nsf.html
R. D. Mountain and A. C. Chaka. "The Challenges in Developing Molecular-Simulations of Fluid Properties for Industrial Applications" in Annual Reports in Computational Chemistry, vol. 1 (ed. Spellmeyer, D.) 239-244 (Elsevier, 2005).
S. Gupta and J. D. Olson. "Industrial Needs in Physical
Properties." Ind. Eng. Chem. Res., 42, 6359-6374 (2003).
http://dx.doi.org/10.1021/ie030170v
Second Challenge
The second industrial fluid properties simulation challenge
Fiona
Case, Anne Chaka, Daniel G. Friend, David Frurip, Joseph Golab, Peter Gordon,
Russell Johnson, Petr Kolar, Jonathan Moore, Raymond D. Mountain et al.
Fluid Phase Equilibria, Volume 236, Issues 1-2 , 20 September 2005, Pages 1-14
http://dx.doi.org/10.1016/j.fluid.2005.06.015
Extension of the anisotropic united atoms intermolecular potential to amines,
amides and alkanols: Application to the problems of the 2004 Fluid Simulation
Challenge
Y. Boutard, Ph. Ungerer, J.M. Teuler, M.G. Ahunbay, S.F. Sabater,
J. Pérez-Pellitero, A.D. Mackie and E. Bourasseau
Fluid Phase Equilibria, Volume 236, Issues 1-2 , 20 September 2005, Pages 25-41
http://dx.doi.org/10.1016/j.fluid.2005.06.009
Monte Carlo molecular simulation predictions for the heat of vaporization of
acetone and butyramide
Marcus G. Martin and Mary J. Biddy
Fluid Phase Equilibria, Volume 236, Issues 1-2 , 20 September 2005, Pages 53-57
http://dx.doi.org/10.1016/j.fluid.2005.06.003
Establishing benchmarks for the Second Industrial Fluids Simulation
Challenge
Daniel G. Friend, David J. Frurip, Eric W. Lemmon, Richard E.
Morrison, James D. Olson and Loren C. Wilson
Fluid Phase Equilibria, Volume 236, Issues 1-2 , 20 September 2005, Pages 15-24
http://dx.doi.org/10.1016/j.fluid.2005.04.020
Prediction of the heat of mixing for binary fluids using molecular dynamics
simulation
Jianxing Dai, Chuanjie Wu, Xiaoguang Bao and Huai Sun
Fluid Phase Equilibria, Volume 236, Issues 1-2 , 20 September 2005, Pages 78-85
http://dx.doi.org/10.1016/j.fluid.2005.05.007
Determination of Henry's law constants through transition matrix Monte Carlo
simulation
Eric C. Cichowski, Todd R. Schmidt and Jeffrey R. Errington
Fluid Phase Equilibria, Volume 236, Issues 1-2 , 20 September 2005, Pages 58-65
http://dx.doi.org/10.1016/j.fluid.2005.05.001
Henry's law constants of methane, nitrogen, oxygen and carbon dioxide in
ethanol from 273 to 498 K: Prediction from molecular simulation
Thorsten Schnabel,
Jadran Vrabec and Hans Hasse
Fluid Phase Equilibria, Volume 233, Issue 2 , 30 June 2005, Pages 134-143
http://dx.doi.org/10.1016/j.fluid.2005.04.016
Erratum to Henry's law constants of methane, nitrogen, oxygen and carbon
dioxide in ethanol from 273 to 498 K: Prediction from molecular simulation
[Fluid Phase Equilib. 233 (2005) 134-143].
T. Schnabel, J. Vrabec, and H. Hasse
Fluid Phase Equilib., 239, 125-126 (2006).
http://dx.doi.org/10.1016/j.fluid.2005.10.021
Direct calculation of Henry’s law constants from Gibbs ensemble Monte Carlo
simulations: nitrogen, oxygen, carbon dioxide and methane in ethanol
Ling Zhang and J. Ilja Siepmann
Theoretical Chemistry Accounts, Online first
http://dx.doi.org/10.1007/s00214-005-0073-1
First Challenge
F. Case, A. Chaka, D. G. Friend, D. Frurip, J. Golab, R. Johnson, J. Moore,
R. D. Mountain, J. Olson, M. Schiller and J. Storer. "The first industrial fluid
properties simulation challenge." Fluid Phase Equilib., 217, 1-10 (2004).
http://dx.doi.org/10.1016/S0378-3812(03)00208-5
D. G. Friend, D. J. Frurip, J. W. Magee and J. D. Olson. "Establishing
benchmarks for the first industrial fluids simulation challenge." Fluid Phase
Equilib., 217, 11-15 (2004).
http://dx.doi.org/10.1016/S0378-3812(03)00357-1
A. Klamt and F. Eckert. "Prediction of vapor liquid equilibria using
COSMOtherm." Fluid Phase Equilib., 217, 53-57 (2004).
http://dx.doi.org/10.1016/j.fluid.2003.08.018
H. Sun. "Prediction of fluid densities using automatically derived VDW
parameters." Fluid Phase Equilib., 217, 59-76 (2004).
http://dx.doi.org/10.1016/j.fluid.2003.11.001
D. Rigby. "Fluid density predictions using the COMPASS force field." Fluid
Phase Equilib., 217, 77-87 (2004).
http://dx.doi.org/10.1016/j.fluid.2003.08.019
T. R. Pollock, P. Crozier and R. L. Rowley. "Osmotic molecular dynamics
simulation of vapor-liquid equilibria for propylene + dimethyl ether and
nitroethane + propylene glycol monomethyl ether mixtures." Fluid Phase Equilib.,
217, 89-95 (2004).
http://dx.doi.org/10.1016/S0378-3812(03)00356-X
T. I. Morrow and E. J. Maginn. "Density, local composition and diffusivity of
aqueous choline chloride solutions: a molecular dynamics study." Fluid Phase
Equilib., 217, 97-104 (2004).
http://dx.doi.org/10.1016/j.fluid.2003.08.020
M. G. Martin and A. P. Thompson. "Industrial property prediction using Towhee
and LAMMPS." Fluid Phase Equilib., 217, 105-110 (2004).
http://dx.doi.org/10.1016/j.fluid.2003.06.007
H. Zhang and J. F. Ely. "AUA model NEMD and EMD simulations of the shear
viscosity of alkane and alcohol systems." Fluid Phase Equilib., 217, 111-118
(2004).
http://dx.doi.org/10.1016/j.fluid.2003.11.002