Prediction of vapour pressure using descriptors derived from molecular dynamics.
Vapour pressures of organic materials can be predicted to high levels of accuracy using cohesive energies and solubility parameters derived from molecular dynamics simulations that use good forcefields. It is found that over 90% of the correlation with vapour pressure is accounted for by a single cross term involving the product of either the molecular weight or molar volume of a molecule and its cohesive energy density.
Paul
Prem K C
PK
Unilever R & D, Port Sunlight, Quarry Road East, Wirral, UK CH63 3JW. prem.paul@unilever.com