Simulation Challenge Publications

Eighth Challenge

The Eighth Industrial Fluids Properties Simulation Challenge
Nathan E Schultz, Riaz Ahmad, John K Brennan, Kevin A Frankel, Jonathan D Moore, Joshua D Moore, Raymond D Mountain, Richard B Ross, Matthias Thommes, Vincent K Shen, Daniel W Siderius, and Kenneth D Smith
Adsorption Science & Technology February 2016 34: 3-12
http://adt.sagepub.com/content/34/1/3.abstract

Adsorption, X-ray diffraction, photoelectron, and atomic emission spectroscopy benchmark studies for the eighth industrial fluid properties simulation challenge
Richard B Ross, David B Aeschliman, Riaz Ahmad, John K Brennan, Myles L Brostrom, Kevin A Frankel, Jonathan D Moore, Joshua D Moore, Raymond D Mountain, Derrick M Poirier, Matthias Thommes, Vincent K Shen, Nathan E Schultz, Daniel W Siderius, and Kenneth D Smith
Adsorption Science & Technology February 2016 34: 13-41
http://adt.sagepub.com/content/34/1/13.abstract

Molecular simulation of perfluorohexane adsorption in BAM-P109 activated carbon
Lev Sarkisov
​Adsorption Science & Technology February 2016 34: 42-63
http://adt.sagepub.com/content/34/1/42.abstract

Predicting the adsorption of n-perfluorohexane in BAM-P109 standard activated carbon by molecular simulation using SAFT-γ Mie coarse-grained force fields
Carmelo Herdes, Esther Forte, George Jackson, and Erich A Müller
Adsorption Science & Technology February 2016 34: 64-78
http://adt.sagepub.com/content/34/1/64.abstract

Adsorption of perfluorohexane in BAM-P109 type activated carbon via molecular simulation
Barış Demir and M Göktuğ Ahunbay
Adsorption Science & Technology February 2016 34: 79-92
http://adt.sagepub.com/content/34/1/79.abstract

8th Industrial Fluid Properties Simulation Challenge: n-Perfluorohexane adsorption prediction on activated carbon BAM-P109 by molecular simulation
Aleksandra Gonciaruk, Louis Runcieman, Carlos Avendaño, and Flor R Siperstein
Adsorption Science & Technology February 2016 34: 93-109
http://adt.sagepub.com/content/34/1/93.abstract

Predicting the adsorption of n-perfluorohexane (n-C6F14) on BAM-P109 activated carbon using an ab initio force field
Fenglei Cao, Zhifeng Jing, and Huai Sun
Adsorption Science & Technology February 2016 34: 110-122
http://adt.sagepub.com/content/34/1/110.abstract


Seventh Challenge

The seventh industrial fluid properties simulation challenge
Richard B. Ross, Riaz Ahmad, John K. Brennan, Kevin A. Frankel, Jonathan D. Moore, Joshua D. Moore, Raymond D. Mountain, Vincent K. Shen, Nathan E. Schultz, Daniel W. Siderius, Kenneth D. Smith, Matthias Thommes
Fluid Phase Equilib., Volume 366, 25 March 2014, Pages 136–140
http://dx.doi.org/10.1016/j.fluid.2013.09.062

Perfluorohexane Adsorption in BCR-704 Faujasite Zeolite Benchmark Studies for the Seventh Industrial Fluid Properties Simulation Challenge
Richard B. Ross, John K. Brennan, Kevin A. Frankel, Jonathan D. Moore, Joshua D. Moore, Raymond D. Mountain, Riaz Ahmad, Matthias Thommes, Vincent K. Shen, Nathan E. Schultz, Daniel W. Siderius, Kenneth D. Smith
Fluid Phase Equilib., Volume 366, 25 March 2014, Pages 141–145
http://dx.doi.org/10.1016/j.fluid.2013.12.025

Predicting adsorption of n-perfluorohexane in BCR-704 by molecular simulation
Li Yang, Changjun Peng, Honglai Liu, Ying Hu, Stanley I. Sandler
Fluid Phase Equilib., Volume 366, 25 March 2014, Pages 165–170
http://dx.doi.org/10.1016/j.fluid.2013.03.017

A computational study of the adsorption of n-perfluorohexane in zeolite BCR-704
Peng Bai, Pritha Ghosh, Jeffrey C. Sung, Daniela Kohen, J. Ilja Siepmann, Randall Q. Snurr
Fluid Phase Equilib., Volume 366, 25 March 2014, Pages 146–151
http://dx.doi.org/10.1016/j.fluid.2013.07.018

Prediction of perfluorohexane adsorption in BCR-704 zeolite via molecular simulation
Barış Demir, M. Göktuğ Ahunbay
Fluid Phase Equilib., Volume 366, 25 March 2014, Pages 152–158
http://dx.doi.org/10.1016/j.fluid.2013.07.009

Predicting adsorption of n-perfluorohexane (n-C6F14) on BCR-704 zeolite using the first principle force field method
Lin Wang, Long Chen, Huai Sun
Fluid Phase Equilib., Volume 366, 25 March 2014, Pages 159–164
http://dx.doi.org/10.1016/j.fluid.2013.09.038


Sixth Challenge

The sixth industrial fluid properties simulation challenge
F. H. Case, A. Chaka, J. D. Moore, R. D. Mountain, R. B. Ross, V. K. Shen, and E. A. Stahlberg
Fluid Phase Equilib., 310, 1-3 (2011).
 
Benchmarks for the sixth industrial fluid properties simulation challenge 
F. A. Donate, K. Hasegawa, and J. D. Moore
Fluid Phase Equilib., 310, 4-6 (2011).
 
Prediction of the temperature dependence of a polyether–water mixture using COSMOtherm
J. Reinisch, A. Klamt, F. Eckert, and M. Diedenhofen
Fluid Phase Equilib., 310, 7-10 (2011).
 
Gibbs ensemble Monte Carlo simulations for the liquid–liquid phase equilibria of dipropylene glycol dimethyl ether and water: A preliminary report
P. Bai and J. I. Siepmann
Fluid Phase Equilib., 310, 11-18 (2011).
 
Prediction of miscibility gaps in water/ether mixtures using COSMO-SAC model 
S.-T. Lin, L.-H. Wang, W.-L. Chen, P.-K. Lai, and C.-M. Hsieh
Fluid Phase Equilib., 310, 19-24 (2011).
 
Liquid–liquid equilibria of dipropylene glycol dimethyl ether and water by molecular dynamics 
T. Köddermann, K. N. Kirschner, J. Vrabec, M. Hülsmann, and D. Reith
Fluid Phase Equilib., 310, 25-31 (2011).
 
Mutual solubilities study for binary mixtures of dipropylene glycol dimethyl ether and water via molecular dynamics simulation and AMOEBA polarizable force field 
L. Zhao, C. Wu, and N. Huang
Fluid Phase Equilib., 310, 32-38 (2011).

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)
 
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)
 
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)
 
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)
 
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)

Fourth Challenge
 
Editorial
Raymond D. Mountain
Fluid Phase Equilibria, Volume 274, Issues 1-2, Page 1 (25 December 2008)
 
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)
 
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)
 
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)
 
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)
 
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)
 
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)
 

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)
 
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)
 
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)
 
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)
 
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)
 
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)
 
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)
 
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)
 
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)
 
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)

 
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
 
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
 
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
 
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
 
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
 
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
 
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 
 
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). 
 
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

 
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).
 
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). 
 
A. Klamt and F. Eckert. "Prediction of vapor liquid equilibria using COSMOtherm." Fluid Phase Equilib., 217, 53-57 (2004).
 
H. Sun. "Prediction of fluid densities using automatically derived VDW parameters." Fluid Phase Equilib., 217, 59-76 (2004).
 
D. Rigby. "Fluid density predictions using the COMPASS force field." Fluid Phase Equilib., 217, 77-87 (2004). 
 
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).
 
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).
 
M. G. Martin and A. P. Thompson. "Industrial property prediction using Towhee and LAMMPS." Fluid Phase Equilib., 217, 105-110 (2004).
 
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). 
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