Haruhisa Hayashi's Work

We have performed molecular dynamics simulations for n-butane in non-polar solvent, such as Xe, in order to understand a barrier-crossing mechanism of the dihedral angle for n-butane in the presence of solvent molecules. Each n-butane molecule consists of four sites interacting with LJ potential and only one dihedral angle is taken into account as the internal degree of freedom. It is found that the solvent effect is large even in nonpolar solvent. There are various kinds of involvement of solvent molecules in the intramolecular rearrangement of n-butane. The mutual relation among translational, rotational and torsional motions is examined. It sometimes happen that the solvents shift the potential energy of the reactant butane upward and this induces a facile transition.