(Georgia Institute of Technology, 1992-07-15)
Rey, Antonio; Kolinski, Andrzej; Levine, Yehudi K.; Skolnick, Jeffrey
Brownian dynamics simulations of isolated 18-carbon chains have been performed, both for
saturated and unsaturated hydrocarbons. The effect of one or several (nonconjugated)
double bonds on the properties of the chains is discussed in terms of both equilibrium and
dynamic properties. The introduction of a cis double bond increases the relaxation
rates of the unsaturated chain with respect to the saturated alkane. On the other hand,
coupling effects in the torsional transitions around a trans double bond make the dynamics of
this unsaturated chain very similar to the saturated one. Based on these results, the
parameters and moves of a dynamic Monte Carlo algorithm are tuned to reproduce the
observed behavior, providing an efficient method for the study of more complicated systems.