Molecular dynamics study of liquid methanol with a flexible three-site model

Journal Article · Thu Jul 30 04:00:00 EDT 1987 · J. Phys. Chem.; (United States)

DOI:https://doi.org/10.1021/j100300a026· OSTI ID:6150726

Palinkas, G; Hawlicka, E; Heinzinger, K

A new potential is presented which describes the methanol-methanol interactions on the basis of a flexible three-site model. The intramolecular part of the potential has been derived from spectroscopic data. A molecular dynamics study has been performed with this potential at 286 K. The structural properties of liquid methanol calculated from the simulations are in good agreement with X-ray measurements. The average geometrical arrangement of nearest neighbors and their hydrogen bonding are discussed. The potential describes correctly the gas-liquid frequency shifts of the intramolecular vibrations. Several thermodynamic properties calculated from the simulation compare favorably with experimental results.

• Research Organization: Max-Planck-Institut fuer Chemie (Otto-Hahn-Institut), Mainz, West Germany
• OSTI ID: 6150726
• Journal Information: J. Phys. Chem.; (United States), Journal Name: J. Phys. Chem.; (United States) Vol. 91:16; ISSN JPCHA
• Country of Publication: United States
• Language: English

Related Subjects

090210* -- Alcohol Fuels-- Properties-- (1976-1989)
10 SYNTHETIC FUELS
ALCOHOLS
BOND ANGLE
BOND LENGTHS
CHEMICAL BONDS
DATA
DIMENSIONS
DYNAMICS
ELEMENTS
FLUIDS
HYDROGEN
HYDROXY COMPOUNDS
INFORMATION
LENGTH
LIQUIDS
MECHANICS
METHANOL
MOLECULAR STRUCTURE
NONMETALS
NUMERICAL DATA
ORGANIC COMPOUNDS
PHYSICAL PROPERTIES
THEORETICAL DATA
THERMODYNAMIC PROPERTIES