Transferable intermolecular potential functions for water, alcohols, and ethers. Application to liquid water
Transferable intermolecular potential functions (TIPS) suitable for use in liquid simulation 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 to yield reasonable structural and energetic results for both gas-phase dimers and pure liquids. A Monte Carlo simulation of liquid water at 25/sup 0/C using the TIP potential compares favorably with experiment or results from Clementi's CI potential except that the OO radial distribution function is calculated to be too flat beyond the first solvent shell. Simulations of liquid methanol and 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.
- Research Organization:
- Purdue Univ., West Lafayette, IN
- OSTI ID:
- 6651764
- Journal Information:
- J. Am. Chem. Soc.; (United States), Journal Name: J. Am. Chem. Soc.; (United States) Vol. 103:2; ISSN JACSA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
400301* -- Organic Chemistry-- Chemical & Physicochemical Properties-- (-1987)
ALCOHOLS
BUTANOLS
CHEMICAL BONDS
CHEMICAL REACTIONS
DIMERIZATION
ETHANOL
ETHERS
FLUIDS
GASES
HYDROGEN COMPOUNDS
HYDROXY COMPOUNDS
INTERMOLECULAR FORCES
LIQUIDS
MATHEMATICAL MODELS
MEDIUM TEMPERATURE
METHANOL
METHYL ETHER
MONTE CARLO METHOD
ORGANIC COMPOUNDS
ORGANIC OXYGEN COMPOUNDS
OXYGEN COMPOUNDS
POLYMERIZATION
POTENTIALS
PROPANOLS
WATER