A MODELLING STUDY OF THE CONFORMATIONAL
MOTIONS OF TETRAHYDROFURANE IN VARIOUS
Author(s): W.Meier, P.A.Bopp
Model potentials for tetrahydrofurane (THE), including inter- and intramolecular contributions and suitable for Molecular Dynamics (MD) computer simulation studies, are constructed from literature data. In one instance the CH$_2$-groups are treated in the united atom approximation (one force center per group) while a second model includes all intramolecular degrees of freedom. The intramolecular motions are studied mainly by MD simulations of isolated THF molecules, THF molecules entrapped in clathrate hydrates, and of aqueous solutions of THF.
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