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Monte Carlo simulations of liquid alkyl ethers with the OPLS potential functions
Author(s) -
Briggs James M.,
Matsui Tooru,
Jorgensen William L.
Publication year - 1990
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540110808
Subject(s) - chemistry , opls , monte carlo method , enthalpy of vaporization , ether , vaporization , alkyl , diethyl ether , thermodynamics , dimethyl ether , intermolecular force , molecular dynamics , tetrahydrofuran , computational chemistry , molecule , organic chemistry , methanol , enthalpy , physics , statistics , mathematics , water model , solvent
Abstract Intermolecular potential functions have been developed for use in computer simulations of alkyl ethers. The simple OPLS model was adopted and parameterized to yield good descriptions of bimolecular and ion‐molecule complexes as well as to reproduce experimental thermodynamic properties of liquid ethers. The principal testing featured Monte Carlo statistical mechanics simulations for liquid dimethyl ether (DME), ethyl methyl ether (EME), diethyl ether (DEE), and tetrahydrofuran (THF). Average errors of 1–3% are obtained for the computed densities and heats of vaporization including results for THF at pressures up to 5000 atm. The torsional motion about the central CO bonds in EME and DEE was included in the simulations using rotational potential functions fit to results of molecular mechanics (MM2) calculations. The liquid‐state environment is found to have negligible effect on the conformational equilibria.