Quantum and statistical mechanical studies of liquids. 10. Transferable intermolecular potential functions for water, alcohols, and ethers. Application to liquid water

WL Jorgensen - Journal of the American Chemical Society, 1981 - ACS Publications
Journal of the American Chemical Society, 1981ACS Publications
Transferable intermolecular potential functions (TIPS) suitable for use in liquid simulations
are reported for water, alcohols, and ethers. Interaction sites are located on oxygens,
hydroxyl hydrogens, and the carbons in alkyl groups. Each type of site has Coulomb and
Lennard-Jones parameters chosen toyield reasonable structural and energetic results for
both gas-phase dimers and pure liquids. A Monte Carlo simulation of liquid water at 25 C
using the TIP potential compares favorably with experiment or results from dementi's Cl …
Abstract
Transferable intermolecular potential functions (TIPS) suitable for use in liquid simulations are reported for water, alcohols, and ethers. Interaction sites are located on oxygens, hydroxyl hydrogens, and the carbons in alkyl groups. Each type of site has Coulomb and Lennard-Jones parameters chosen toyield reasonable structural and energetic results for both gas-phase dimers and pure liquids. A Monte Carlo simulation of liquid water at 25 C using the TIP potential compares favorably with experiment or results from dementi’s Cl potential except that the 00 radial distribution function is calculated to be too flat beyond the first solvent shell. Simulations of liquid methanoland ethanol have also been carried out as described in the accompanying papers. Overall, in view of the simplicity and transferability of the potentials, the initial results are most encouraging for the treatment of fluids with even more complex monomers and for extension to other types of interaction sites.
ACS Publications