Gibbs ensemble Monte Carlo simulations for the liquid-liquid phase equilibria of dipropylene glycol dimethyl ether and water: A preliminary report

Fluid Phase Equilibria

Volumn 310, Issue 1-2, 2011, Pages 11-18

  Bai, Peng ^a   Siepmann, J Ilja ^a  

^a UNIVERSITY OF MINNESOTA   (United States)

Author keywords

Aqueous solution; Gibbs ensemble; Liquid liquid equilibria; Monte Carlo simulation

Indexed keywords

AQUEOUS PHASE; AQUEOUS PHASIS; BENCHMARK DATA; COMPOSITION FLUCTUATIONS; DIMETHYL ETHERS; FORCE FIELDS; GIBBS ENSEMBLE; GIBBS ENSEMBLE MONTE CARLO SIMULATIONS; INITIAL COMPOSITION; ISOBARIC-ISOTHERMAL; ISOBARIC-ISOTHERMAL ENSEMBLE; LARGE AGGREGATES; LIQUID PHASE; LIQUID-LIQUID EQUILIBRIA; LIQUID-LIQUID PHASE EQUILIBRIA; MICROHETEROGENEITY; MISCIBILITY GAP; MONTE CARLO SIMULATION; MUTUAL SOLUBILITY; NORMAL BOILING POINTS; PARTIAL CHARGES; PROPANE MIXTURES; SATISFACTORY PREDICTIONS; SIMULATION DATA; SYSTEM SIZE; TRAJECTORY LENGTH;

COMPUTER SIMULATION; ETHERS; FORECASTING; FUELS; GIBBS FREE ENERGY; GLYCOLS; ISOMERS; ISOTHERMS; LIQUIDS; MIXTURES; MONTE CARLO METHODS; ORGANIC COMPOUNDS; PROPANE; SOLUBILITY; SOLUTIONS;

PHASE EQUILIBRIA;

EID: 80053386771     PISSN: 03783812     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.fluid.2011.06.003     Document Type: Article

References (31)

1. F.A. Donate, K. Hasegawa, J.D. Moore, Fluid Phase Equil., this issue.
2. Product information-proglyde dmm: dipropylene glycol dimethyl ether, Tech. Rep., Midland, Michigan, 2004.
3. Chen B., Siepmann J.I., Klein M.L. J. Am. Chem. Soc. 2002, 124:12232.
4. Chen B., Siepmann J.I. J. Am. Chem. Soc. 2000, 122:6464.
5. Chen B., Siepmann J.I. J. Phys. Chem. B 2006, 110:3555.
6. Zhang L., Siepmann J.I. J. Phys. Chem. B 2005, 109:2911.
7. Martin M.G., Siepmann J.I. J. Phys. Chem. B 1998, 102:2569.
8. Martin M.G., Siepmann J.I. J. Phys. Chem. B 1999, 103:4508.
9. Chen B., Potoff J.J., Siepmann J.I. J. Phys. Chem. B 2001, 105:3093.
10. Stubbs J.M., Potoff J.J., Siepmann J.I. J. Phys. Chem. B 2004, 108:17596.
11. Maitland G.C., Rigby M., Smith E.B., Wakeham W.A. Intermolecular Forces: Their Origin and Determination 1987, Oxford Science Publications, Oxford, U.K.
12. Jorgensen W.L., Chandrasekhar J., Madura J.D., Impey R.W., Klein M.L. J. Chem. Phys. 1983, 79:926.
13. Rafferty J.L., Siepmann J.I., Schure M.R. Fluid Phase Equilib. 2010, 290:25.
14. Rafferty J.L., Zhang L., Siepmann J.I., Schure M.R. Anal. Chem. 2007, 79:6551.
15. Rafferty J.L., Siepmann J.I., Schure M.R. Anal. Chem. 2008, 80:6214.
16. Rafferty J.L., Siepmann J.I., Schure M.R. Advances in Chromatography 2010, vol. 48:1. Marcel Dekker, New York.
17. Monte Carlo for Complex Chemical Systems-Minnesota, Version 10.1, 2010, http://www.chem.umn.edu/groups/siepmann/software.html.
18. Siepmann J.I., Frenkel D. Mol. Phys. 1992, 75:59.
19. Vlugt T.J.H., Martin M.G., Smit B., Siepmann J.I., Krishna R. Mol. Phys. 1998, 94:727.
20. Panagiotopoulos A.Z. Mol. Phys. 1987, 61:813.
21. Panagiotopoulos A.Z., Quirke N., Stapleton M., Tildesley D.J. Mol. Phys. 1988, 63:527.
22. Mooij G.C.A.M., Frenkel D., Smit B. J. Phys.: Condens. Matter 1992, 4:L255.
23. McDonald I.R. Mol. Phys. 1972, 23:41.
24. Lopes J.N.C., Tildesley D.J. Mol. Phys. 1997, 92:187.
25. Rai N., Siepmann J.I., Ross S.N.E.R.B. J. Phys. Chem. C 2007, 111:15634.
26. Siepmann J., McDonald I. Mol. Phys. 1992, 75:255.
27. Martin M.G., Siepmann J.I. J. Am. Chem. Soc. 1997, 119:8921.
28. Sun L., Siepmann J.I., Klotz W.L., Schure M.R. J. Chromatogr. A 2006, 1126:373.
29. Ewald P. Annalen der Physik 1921, 64:253-287.
30. Allen M.P., Tildesley D.J. Computer Simulation of Liquids 1987, Clarendon Press, Oxford.
31. Wood W.W., Parker F.R. J. Chem. Phys. 1957, 27:720.