Coarse-Grained Models of Aqueous and Pure Liquid Alkanes

J Chem Theory Comput. 2017 Aug 8;13(8):3846-3853. doi: 10.1021/acs.jctc.7b00389. Epub 2017 Jun 30.

Abstract

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.