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Author Lin, C. L. ♦ Wood, R. H.
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword CHEMISTRY ♦ PHYSICS ♦ MATHEMATICS, COMPUTERS, INFORMATION SCIENCE, MANAGEMENT, LAW, MISCELLANEOUS ♦ METHANE ♦ LENNARD-JONES POTENTIAL ♦ FREE ENERGY ♦ PROPANE ♦ MOLECULAR MODELS ♦ AQUEOUS SOLUTIONS ♦ TEMPERATURE RANGE ♦ COMPUTERIZED SIMULATION ♦ MATHEMATICAL MODELS ♦ PHYSICAL CHEMISTRY ♦ THEORETICAL DATA
Abstract Molecular dynamics simulations of united atom Lennard-Jones model for methane, ethane, and propane in TIP3P water have been used to estimate the chemical potentials of aqueous methane, ethane, and propane from 600 to 1200 {degree}C and densities from 0 to 1 g cm{sup -3}. Estimates of the errors in the predictions due to the inadequacy of the models show that this method of prediction gives reasonable accuracy. The diameter ({sigma}) of the water-methane interaction is the most important parameter. The present predictions for methane are compared with a variety of other methods from the literature. An equation with seven adjustable parameters is presented which fits all of the simulation results as a function of temperature, density of water, and number of carbon atoms. This equation should allow reasonable extrapolations to predict the properties of butane, pentane, and hexane. An even simpler equation with only two adjustable parameters is able to fit all of the experimental data in this temperature and density region if the calculated solute-water second virial coefficient for this model is used. The fit is not quite as accurate as with the seven-parameter equation, but this equation should be useful for predictions of normal and branched hydrocarbons. 84 refs., 6 figs., 5 tabs.
ISSN 00223654
Educational Use Research
Learning Resource Type Article
Publisher Date 1996-10-03
Publisher Place United States
Journal Journal of Physical Chemistry
Volume Number 100
Issue Number 40


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