Transferable intermolecular potential functions. Application to liquid methanol including internal rotation

Journal Article · Tue Jan 27 23:00:00 EST 1981 · J. Am. Chem. Soc.; (United States)

DOI:https://doi.org/10.1021/ja00392a017· OSTI ID:6875787

Jorgensen, W L

Two transferable intermolecular potential functions for the methanol dimer have been used in Monte Carlo statistical mechanics simulations of liquid methanol at 25/sup 0/C. One function employs the three-site TIP model for a monomer, while the other retains the methyl hydrogens explicitly in a six-site model. The sampling with the latter potential included the internal rotation for the first time in a Monte Carlo calculation. It is found that the liquid's structure does not alter the dihedral angle distribution from the gas-phase result. Both functions show improved agreement with experimental thermodynamic and structural data in comparison to a previous simulation based on a potential function derived from quantum mechanical calculations. The success of the simple TIP model indicates that treating the methyl hydrogens implicitly is reasonable. Winding hydrogen bonded chains dominate the liquid's structure. Most monomers participate in one or two hydrogen bonds which are bent an average of 20/sup 0/.

• Research Organization: Purdue Univ., West Lafayette, IN
• OSTI ID: 6875787
• 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

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400301* -- Organic Chemistry-- Chemical & Physicochemical Properties-- (-1987)
ALCOHOLS
CHEMICAL BONDS
CHEMICAL REACTIONS
DIMERIZATION
FLUIDS
HYDROGEN COMPOUNDS
HYDROXY COMPOUNDS
INTERMOLECULAR FORCES
LIQUIDS
MATHEMATICAL MODELS
MEDIUM TEMPERATURE
METHANOL
MONTE CARLO METHOD
ORGANIC COMPOUNDS
OXYGEN COMPOUNDS
PHYSICAL PROPERTIES
POLYMERIZATION
POTENTIALS
THERMODYNAMIC PROPERTIES
WATER