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Monte Carlo simulations of liquid alkyl ethers with the OPLS potential functions

✍ Scribed by James M. Briggs; Tooru Matsui; William L. Jorgensen

Publisher
John Wiley and Sons
Year
1990
Tongue
English
Weight
932 KB
Volume
11
Category
Article
ISSN
0192-8651

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✦ Synopsis

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 C -0 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.

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