Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 116, Issue 36, Pages 11234-11246Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp302975c
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Funding
- National Science Foundation [CBET-0756641, CBET-1159837]
- Abu Dhabi-Minnesota Institute for Research Excellence (ADMIRE)
- Petroleum Institute of Abu Dhabi
- Department of Chemical Engineering and Materials Science of the University of Minnesota
- Directorate For Engineering
- Div Of Chem, Bioeng, Env, & Transp Sys [1159837] Funding Source: National Science Foundation
- Directorate For Engineering
- Div Of Chem, Bioeng, Env, & Transp Sys [0756641] Funding Source: National Science Foundation
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While the transferable potentials for phase equilibria-united atom (TraPPE-UA) force field has generally been successful at providing parameters that are highly transferable between different molecules, the polarity and polarizability of a given functional group can be significantly perturbed in small cyclic structures, which limits the transferability of parameters obtained for linear molecules. This has motivated us to develop a version of the TraPPE-UA force field specifically for five- and six-membered cyclic alkanes and ethers. The Lennard-Jones parameters for the methylene group obtained from cyclic alkanes are transferred to the ethers for each ring size, and those for the oxygen atom are common to all compounds for a given ring size. However, the partial charges are molecule specific and parametrized using liquid-phase dielectric constants. This model yields accurate saturated liquid densities and vapor pressures, critical temperatures and densities, normal boiling points, heat capacities, and isothermal compressibilities for the following molecules: cyclopentane, tetrahydrofuran, 1,3-dioxolane, c-yclohexane, oxane, 1,4-dioxane, 1,3-dioxane, and 1,3,5-trioxane. The azeotropic behavior and separation factor for the binary mixtures of 1,3-dioxolane/cyclohexane and ethanol/1,4-dioxane are qualitively reproduced.
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