Accurate Estimates of Infinite-Dilution Chemical Potentials of Small Hydrocarbons in Water via Molecular Dynamics Simulation
Author:
Affiliation:
1. Physical and Chemical Properties Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899
Publisher
American Chemical Society (ACS)
Subject
Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jp990709w
Reference35 articles.
1. Prediction of the Free Energy of Dilute Aqueous Methane, Ethane, and Propane at Temperatures from 600 to 1200 °C and Densities from 0 to 1 g cm-3 Using Molecular Dynamics Simulations
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3. Estimation of infinite dilution activity coefficients in aqueous mixtures via molecular simulation
4. Infinite dilution activity coefficients in hydrogen-bonded mixtures via molecular dynamics: the water/methanol system
5. Solvation free energies of methane and alkali halide ion pairs: An expanded ensemble molecular dynamics simulation study
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