Monte Carlo dynamics study ofcisandtransunsaturated hydrocarbon chains

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Abstract
A new Monte Carlo dynamics algorithm for simulating the motions of hydrocarbon chains is presented. The algorithm utilizes the high coordination {2 1 0} lattice for the simultaneous representation of polymethylene and unsaturated chains. While the dynamics of saturated chains may be described as the superposition of local conformational changes, the motion of the planar unsaturated segments can be simulated only through the introduction of cooperative moves. Simulations of the motions in isolated 18-carbon chains show that the introduction of a cis double bond increases the relaxation rates for torsional motions, while the introduction of a trans double bond has the opposite effect. The difference in behaviour appears to arise simply from geometrical constraints.