Molecular Model for Formic Acid adjusted to Vapor-Liquid Equilibria
نویسندگان
چکیده
A new molecular model for formic acid is proposed which favorably describes vapor-liquid equilibrium properties in the full temperature range. The geometry of the model was determined by quantum chemical calculations of the cis-conformer. The model is rigid and consists of anisotropic united atom Lennard-Jones sites and point charges, so that it requires relatively little computational effort.
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