(747j) New Coarse-Grained Models of Hydrocarbons

New coarse-grained models for hydrocarbons are developed by utilizing particle swarm optimization (PSO) method. In this model, the bonded potentials are based on all-atom simulations of alkane, while the non-bonded potentials are optimized by the PSO method to reproduce experimental properties. Specifically, all-atom simulation trajectories were utilized to estimate the average bond length and angle. The PSO method was employed to optimize the 12-6 Lennard-Jones Potentials. New CG force-field parameters were optimized to reproduce the experimental properties of hydrocarbons including density (ρ), self-diffusion coefficient (D), heat of vaporization (Hv) and surface tension (γ). The potentials are transferable over a range of hydrocarbons with different chain lengths .