Distributed Charge Models of Liquid Methane and Ethane for Dielectric Effects and Solvation
Atul C. Thakur,
Richard C. Remsing
Abstract:Liquid hydrocarbons are often modeled with fixed, symmetric, atom-centered charge distributions and Lennard-Jones interaction potentials that reproduce many properties of the bulk liquid. While useful for a wide variety of applications, such models cannot capture dielectric effects important in solvation, selfassembly, and reactivity. The dielectric constants of hydrocarbons, such as methane and ethane, physically arise from electronic polarization fluctuations induced by the fluctuating liquid environment. In… Show more
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