Structure and properties of liquid methanol

Journal Article · Wed Jan 16 04:00:00 EST 1980 · J. Am. Chem. Soc.; (United States)

DOI:https://doi.org/10.1021/ja00522a018· OSTI ID:5416771

Jorgensen, W L

Statistical mechanics simulations of liquid methanol at 25/sup 0/C have been carried out using an intermolecular potential function derived from ab initio molecular orbital calculations with added dispersion corrections. Detailed structural and thermodynamic information has been obtained and compares favorably with the available experimental results including x-ray and infrared data. The liquid primarily consists of long, winding hydrogen bonded chains. Roughly linear hydrogen bonding dominates. Most monomers (56%) are in two hydrogen bonds; 24 and 17% are in one and three hydrogen bonds, respectively, and there is 2.5% monomer present in the liquid. Stereoplots give little indication of dimers, though various higher oligomers are evident. The singly hydrogen bonded monomers occur at the ends of chains, while the monomers with three hydrogen bonds are at Y junctions. For the first time in a liquid simulation, the binding energy distribution is found to be bimodal rather than unimodal. The higher energy peak is proved to be due to the singly hydrogen bonded monomers. Overall, the results confirm the capabilities of computer-simulation techniques to successfully model complex fluids.

• Research Organization: Purdue Univ., West Lafayette, IN
• DOE Contract Number: W-7405-ENG-48
• OSTI ID: 5416771
• Journal Information: J. Am. Chem. Soc.; (United States), Journal Name: J. Am. Chem. Soc.; (United States) Vol. 102:2; ISSN JACSA
• Country of Publication: United States
• Language: English

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ALKANES
CHEMICAL BONDS
CRYOGENIC FLUIDS
DATA
DATA COMPILATION
DATA FORMS
FLUIDS
HYDROCARBONS
INFORMATION
ISOLATED VALUES
MATHEMATICAL MODELS
METHANE
MOLECULAR STRUCTURE
NUMERICAL DATA
ORGANIC COMPOUNDS