Fifth Challenge

The fifth industrial fluid properties simulation challenge
Fiona H. Case, Anne Chaka, Jonathan D. Moore, Raymond D. Mountain, James D. Olson, Richard B. Ross, Martin Schiller, Vincent K. Shen, Eric A. Stahlberg
Fluid Phase Equilibria, Volume 285, Issues 1-2, Pages 1-3 (15 November 2009)
http://dx.doi.org/10.1016/j.fluid.2009.08.005

Benchmarks for the fifth industrial fluid properties simulation challenge
James D. Olson, Richard E. Morrison, Loren C. Wilson
Fluid Phase Equilibria, Volume 285, Issues 1-2, Pages 4-7 (15 November 2009)
http://dx.doi.org/10.1016/j.fluid.2009.07.004

Prediction of 1-octanol-water partition coefficient and infinite dilution activity coefficient in water from the PR + COSMOSAC model
Chieh-Ming Hsieh, Shiang-Tai Lin
Fluid Phase Equilibria, Volume 285, Issues 1-2, Pages 8-14 (15 November 2009)
http://dx.doi.org/10.1016/j.fluid.2009.06.009

Prediction of partition coefficients and activity coefficients of two branched compounds using COSMOtherm
Andreas Klamt, Frank Eckert, Michael Diedenhofen
Fluid Phase Equilibria, Volume 285, Issues 1-2, Pages 15-18 (15 November 2009)
http://dx.doi.org/10.1016/j.fluid.2009.05.010

Prediction of partition coefficients and infinite dilution activity coefficients of 1-ethylpropylamine and 3-methyl-1-pentanol using force field methods
Yang Liu, Xiaofeng Li, Ling Wang, Huai Sun
Fluid Phase Equilibria, Volume 285, Issues 1-2, Pages 19-23 (15 November 2009)
http://dx.doi.org/10.1016/j.fluid.2009.07.023

Fourth Challenge

Editorial
Raymond D. Mountain
Fluid Phase Equilibria, Volume 274, Issues 1-2, Page 1 (25 December 2008)
http://dx.doi.org/10.1016/j.fluid.2008.09.001

The fourth industrial fluid properties simulation challenge
Fiona H. Case, John Brennan, Anne Chaka, Kerwin D. Dobbs, Daniel G. Friend, Peter A. Gordon, Jonathan D. Moore, Raymond D. Mountain, James D. Olson, Richard B. Ross, Martin Schiller, Vincent K. Shen, Eric A. Stahlberg
Fluid Phase Equilibria, Volume 274, Issues 1-2, Pages 2-9 (25 December 2008)
http://dx.doi.org/10.1016/j.fluid.2008.05.009

Benchmarks for the fourth industrial fluid properties simulation challenge
James D. Olson, Loren C. Wilson
Fluid Phase Equilibria, Volume 274, Issues 1-2, Pages 10-15 (25 December 2008)
http://dx.doi.org/10.1016/j.fluid.2008.06.008

On the application of force fields for predicting a wide variety of properties: Ethylene oxide as an example
Bernhard Eckl, Jadran Vrabec, Hans Hasse
Fluid Phase Equilibria, Volume 274, Issues 1-2, Pages 16-26 (25 December 2008)
http://dx.doi.org/10.1016/j.fluid.2008.02.002

Economic simplex optimization for broad range property prediction: Strengths and weaknesses of an automated approach for tailoring of parameters
Thomas J. Müller, Sudip Roy, Wei Zhao, Astrid Maaß, Dirk Reith
Fluid Phase Equilibria, Volume 274, Issues 1-2, Pages 27-35 (25 December 2008)
http://dx.doi.org/10.1016/j.fluid.2008.06.009

One force field for predicting multiple thermodynamic properties of liquid and vapor ethylene oxide
Xiaofeng Li, Lifeng Zhao, Tao Cheng, Lianchi Liu, Huai Sun
Fluid Phase Equilibria, Volume 274, Issues 1-2, Pages 36-43 (25 December 2008)
http://dx.doi.org/10.1016/j.fluid.2008.06.021

Development of the TraPPE-UA force field for ethylene oxide
MaryBeth H. Ketko, Jake Rafferty, J. Ilja Siepmann, Jeffrey J. Potoff
Fluid Phase Equilibria, Volume 274, Issues 1-2, Pages 44-49 (25 December 2008)
http://dx.doi.org/10.1016/j.fluid.2008.08.013

Third Challenge

The third industrial fluid properties simulation challenge
Fiona H. Case, John Brennan, Anne Chaka, Kerwin D. Dobbs, Daniel G. Friend, David Frurip, Peter A. Gordon, Jonathan Moore, Raymond D. Mountain, James Olson, Richard B. Ross, Martin Schiller, Vincent K. Shen
Fluid Phase Equilibria, Volume 260, Issue 2, Pages 153-163 (1 November 2007)
http://dx.doi.org/10.1016/j.fluid.2007.08.021

Benchmarks for the Third Industrial Fluid Properties Simulation Challenge
Peter A. Gordon, Martin Schiller, Chien-Ping Chai Kao, Scott Bair, Daniel G. Friend
Fluid Phase Equilibria, Volume 260, Issue 2, Pages 164-168 (1 November 2007)
http://dx.doi.org/10.1016/j.fluid.2007.06.021

State conditions transferability of vapor-liquid equilibria via fluctuation solution theory with correlation function integrals from molecular dynamics simulation
Steen Christensen, Günther H. Peters, Flemming Y. Hansen, John P. O'Connell, Jens Abildskov
Fluid Phase Equilibria, Volume 260, Issue 2, Pages 169-176 (1 November 2007)
http://dx.doi.org/10.1016/j.fluid.2007.06.026

Vapor pressure of R227ea + ethanol at 343.13 K by molecular simulation
Bernhard Eckl, Yow-Lin Huang, Jadran Vrabec, Hasse Hans
Fluid Phase Equilibria, Volume 260, Issue 2, Pages 177-182 (1 November 2007)
http://dx.doi.org/10.1016/j.fluid.2007.05.011

Prediction, fine tuning, and temperature extrapolation of a vapor liquid equilibrium using COSMOtherm
Andreas Klamt, Frank Eckert
Fluid Phase Equilibria, Volume 260, Issue 2, Pages 183-189 (1 November 2007)
http://dx.doi.org/10.1016/j.fluid.2007.07.055

Modeling vapor-liquid equilibria of ethanol + 1,1,1,2,3,3,3-heptafluoropropane binary mixtures using PC-SAFT
Matthias Kleiner, Gabriele Sadowski
Fluid Phase Equilibria, Volume 260, Issue 2, Pages 190-194 (1 November 2007)
http://dx.doi.org/10.1016/j.fluid.2007.04.015

Bubble point pressure estimates from Gibbs ensemble simulations
A. Özgür Yazaydın, Marcus G. Martin
Fluid Phase Equilibria, Volume 260, Issue 2, Pages 195-198 (1 November 2007)
http://dx.doi.org/10.1016/j.fluid.2007.08.016

Prediction of the bubble point pressure for the binary mixture of ethanol and 1,1,1,2,3,3,3-heptafluoropropane from Gibbs ensemble Monte Carlo simulations using the TraPPE force field
Neeraj Rai, Jake L. Rafferty, Amitesh Maiti, J. Ilja Siepmann
Fluid Phase Equilibria, Volume 260, Issue 2, Pages 199-211 (1 November 2007)
http://dx.doi.org/10.1016/j.fluid.2007.06.034

Prediction of shear viscosities using periodic perturbation method and OPLS force field
Lifeng Zhao, Xijun Wang, Ling Wang, Huai Sun
Fluid Phase Equilibria, Volume 260, Issue 2, Pages 212-217 (1 November 2007)
http://dx.doi.org/10.1016/j.fluid.2007.06.028

Prediction of viscosities and vapor-liquid equilibria for five polyhydric alcohols by molecular simulation
Manish S. Kelkar, Jake L. Rafferty, Edward J. Maginn, J. Ilja Siepmann
Fluid Phase Equilibria, Volume 260, Issue 2, Pages 218-231 (1 November 2007)
http://dx.doi.org/10.1016/j.fluid.2007.06.033

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