Molecular-dynamics simulation of liquid methanol
Four recently proposed intermolecular-potential models have been used in molecular-dynamics simulations of liquid methanol over a temperature range of approximately 70 K. Results are reported for thermodynamic and structural properties, self-diffusion coefficients, and reorientational correlation times. Two of the models are shown to give results in fair agreement with a wide variety of experimental data. The pattern of hydrogen bonding and the distribution of hydrogen-bond lifetimes in the simulated liquids have been investigated. The structure in each case is found to be dominated by winding chains, in agreement with earlier work. For the more realistic models, the mean hydrogen-bond lifetime at room temperature is approximately 1 to 2 ps, which is several times larger than the corresponding time for liquid water.
- Research Organization:
- Univ. of Cambridge, England
- OSTI ID:
- 6125053
- Journal Information:
- J. Phys. Chem.; (United States), Journal Name: J. Phys. Chem.; (United States) Vol. 91:19; ISSN JPCHA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
10 SYNTHETIC FUELS
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201 -- Chemical & Physicochemical Properties
ALCOHOLS
COMPUTERIZED SIMULATION
DATA
DIFFUSION
DISTRIBUTION
DYNAMICS
FLUIDS
HYDROGEN COMPOUNDS
HYDROXY COMPOUNDS
INFORMATION
LIFETIME
LIQUIDS
MECHANICS
METHANOL
MOLECULAR STRUCTURE
NUMERICAL DATA
ORGANIC COMPOUNDS
OXYGEN COMPOUNDS
POTENTIALS
SIMULATION
SPATIAL DISTRIBUTION
THEORETICAL DATA
THERMODYNAMICS
VAN DER WAALS FORCES
WATER