Osmotic molecular dynamics simulation of vapor-liquid equilibria for propylene + dimethyl ether and nitroethane + propylene glycol monomethyl ether mixtures

Fluid Phase Equilibria

Volumn 217, Issue 1, 2004, Pages 89-95

  Pollock, Tim R ^a   Crozier, Paul ^a,b   Rowley, Richard L ^a  

^a Department of Electrical and Computer Engineering   (United States)

^b SANDIA NATIONAL LABORATORIES   (United States)

Author keywords

Dimethyl ether; Nitroethane; Osmotic molecular dynamics simulation; Propylene; Propylene glycol monomethyl ether; Vapor liquid equilibria

Indexed keywords

ETHANE; ETHERS; MIXTURES; MOLECULAR DYNAMICS; OSMOSIS MEMBRANES; PROPYLENE; THERMODYNAMICS;

OSMOTIC MOLECULAR DYNAMCS (OMD);

PHASE EQUILIBRIA;

DIMETHYL ETHER; ETHANE; NITRO DERIVATIVE; PROPYLENE; PROPYLENE GLYCOL;

COMPUTATIONAL FLUID DYNAMICS; DYNAMICS; MATHEMATICAL ANALYSIS; MODEL; VAPOR-LIQUID EQUILIBRIUM;

ARTICLE; CORRELATION COEFFICIENT; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; OSMOSIS; SIMULATION; THERMODYNAMICS;

EID: 1642388508     PISSN: 03783812     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0378-3812(03)00356-X     Document Type: Article

References (16)

1. Fluid Properties Simulation Challenge Details, http://www.cstl.nist.gov/ fluidsimulationchallenge.problems.htm.
2. Rowley R.L., Shupe T.D., Shuck M.W. Mol. Phys. 82:1994;841.
3. Rowley R.L., Shuck M.W., Perry J.C. Mol. Phys. 86:1995;125.
4. Rowley R.L., Henrichsen M. Fluid Phase Equilb. 137:1997;75.
5. Crozier P.S., Rowley R.L. Fluid Phase Equilb. 193:2002;53.
6. M.J. Frisch, G.W. Trucks, H.B. Schleget, et al., Gaussian 98, Gaussian Inc., Pittsburgh, PA, 1998 (revision A.6).
7. Jorgensen W.L. J. Am. Chem. Soc. 103:1981;335.
8. Price M.L.P., Ostrovsky D., Jorgensen W.L. J. Comp. Chem. 22:2001;1340.
9. Lin B., Halley J.W. J. Phys. Chem. 99:1995;16474.
10. Jorgensen W.L., Madura J.D., Swenson C.J. J. Am. Chem. Soc. 106:1984;6638.
11. Hyperchem, Version 3.0, Hypercube Inc., http://www.hyper.com/default.htm.
12. R.W. Hockney, J.W. Eastwood, Computer Simulation Using Particles, Institute of Physics, Bristol, 1988.
13. Deserno M., Holm C. J. Chem. Phys. 109:1998;7678.
14. Deserno M., Holm C. J. Chem. Phys. 109:1988;7694.
15. Wilson G.M. J. Am. Chem. Soc. 86:1964;127.
16. R.L. Rowley, W.V. Wilding, J.L. Oscarson, N.A. Zundel, T.L. Marshall, T.E. Daubert, R.P. Danner, DIPPR(R) Data Compilation of Pure Compound Properties, Design Institute for Physical Properties, AIChE, New York, 2002.