Acetonitrile real gas phase behavior from quasi-ideal gas to nanodroplets: A microscopical view
José M. Martínez,
Jorge Hernández-Cobos,
Rafael R. Pappalardo
et al.
Abstract:We have applied a recently developed general purpose acetonitrile force field based on first-principles calculations to simulate acetonitrile in the gas phase at different temperatures and densities. These conditions range from nearly ideal to real gas phase behavior and condensation. The molecular dynamics simulation results agree fairly well with the experimental studies available in the literature on the gas samples. The structural analysis of aggregates and their associated interaction energies is examined… Show more
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