Distributed charge models of liquid methane and ethane for dielectric effects and solvation

Liquid hydrocarbons are often modelled with fixed, symmetric, atom-centred charge distributions and Lennard-Jones interaction potentials that reproduce many properties of the bulk liquid. While useful for a wide variety applications, such models cannot capture dielectric effects important in solvation, self-assembly, reactivity. The constants hydrocarbons, as methane ethane, physically arise from electronic polarisation fluctuations induced by fluctuating liquid environment. In this work, we present non-polarisable, fixed-charge ethane break symmetry molecule to create fixed molecular dipoles, which experimental constant. These can be considered mean-field-like approximation used include large-scale simulations polar charged molecules ethane. We further demonstrate solvation model ionic solutes water these fixed-dipole improve upon dipole-free models.