Simulation of liquid ethanol including internal rotation

Journal Article · Wed Jan 28 04:00:00 EST 1981 · J. Am. Chem. Soc.; (United States)

DOI:https://doi.org/10.1021/ja00392a018· OSTI ID:6644501

Jorgensen, W L

A Monte Carlo statistical mechanics simulation of liquid ethanol at 25/sup 0/C has been performed by using the TIP model to describe the intermolecular interactions. Detailed structural and thermodynamic information has been obtained and compares favorably with experimental results including x-ray and infrared data. The internal rotation about the CO bond in the monomers was included in the calculations. The liquid's structure was not found to alter significantly the distribution for the dihedral angle from the ideal gas result. Winding hydrogen-bonded chains are ubiquitous in the liquid, and some branching of the chains is evident. Smaller oligomers are also present, though the occurrence of cyclic multimers is relatively uncommon. The monomers in the liquid experience an energetic continuum of environments covering a 20-kcal/mol range. Furthermore, the hydrogen bonds are distributed in both energy and geometry with the average hydrogen bond bent 15 to 20/sup 0/ from linear. The overall success of the simulation emphasizes the value and utility of the TIP based approach to modeling fluids.

• Research Organization: Purdue Univ., West Lafayette, IN
• OSTI ID: 6644501
• 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
COMPARATIVE EVALUATIONS
ETHANOL
FLUIDS
HYDROGEN COMPOUNDS
HYDROXY COMPOUNDS
INFRARED SPECTRA
INTERMOLECULAR FORCES
LIQUIDS
MATHEMATICAL MODELS
MEDIUM TEMPERATURE
MONTE CARLO METHOD
ORGANIC COMPOUNDS
OXYGEN COMPOUNDS
PHYSICAL PROPERTIES
SPECTRA
THERMODYNAMIC PROPERTIES
WATER