Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation
5 years ago

Coarse-Grained Models of Aqueous and Pure Liquid Alkanes

Coarse-Grained Models of Aqueous and Pure Liquid Alkanes
Gaurav Gyawali, Revati Kumar, Samuel Sternfield, Steven W. Rick
A model for linear alkanes is presented in which interaction sites are only on the carbon atoms, and the range of the potential is reduced using the Stillinger–Weber potential. The model is optimized for aqueous and liquid alkane properties and can match thermodynamic and structural properties, including solvation free energies, liquid densities, and liquid/vapor and liquid/water surface tensions for alkanes over a range of lengths. The results for long alkanes indicate that such models can be useful as accurate, yet efficient, coarse-grained potentials for macromolecules in water and other environments.

Publisher URL: http://dx.doi.org/10.1021/acs.jctc.7b00389

DOI: 10.1021/acs.jctc.7b00389

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