SAFT-γ Force Field for the Simulation of Molecular Fluids. 5. Hetero-Group Coarse-Grained Models of Linear Alkanes and the Importance of Intramolecular Interactions.
Rahman S, Lobanova O, Jiménez-Serratos G, Braga C, Raptis V, Müller EA, Jackson G, Avendaño C, Galindo A.
Rahman S, et al. Among authors: avendano c.
J Phys Chem B. 2018 Oct 4;122(39):9161-9177. doi: 10.1021/acs.jpcb.8b04095. Epub 2018 Sep 24.
J Phys Chem B. 2018.
PMID: 30179489
Free article.
The force field is developed by combining the SAFT-gamma CG top-down approach [ Avendano J. Phys. Chem. B 2011 , 115 , 11154 ], using experimental phase-equilibrium data for n-alkanes ranging from n-nonane to n-pentadecane to parametrize the intermolecular (nonbonded) bead …
The force field is developed by combining the SAFT-gamma CG top-down approach [ Avendano J. Phys. Chem. B 2011 , 115 , 11154 ], using …