Individualized force fields for alkanes, olefins, ethers and ketones based on the transferable anisotropic Mie potential

摘要: Abstract Transferable force fields allow the prediction of physical properties for substances with scarce or absent experimental data. For a comprehensive database, however, transferable produce results higher errors than desired, because are designed to represent compromise in correlating many substances. applications chemical engineering, where requirements accurate vapor pressure correlations and predictions exist, from sometimes insufficient. We individualize anisotropic Mie field (TAMie) 38 various families, by introducing correction parameter that scales all van der Waals energy parameters e i considered substance. find markedly reduced deviations, mainly description pressures while liquid density do not change significantly. polar species, improvement is typically factor four absolute average deviation data, when compared original TAMie field. The improved pure enables more reliable phase equilibria binary mixtures. concept individualizing well-characterized data within appealing, ability predict mixtures covered preserved.