TY - JOUR T1 - Effect of double bonds on the dynamics of hydrocarbon chains JF - Journal of Chemical Physics Y1 - 1992 A1 - Antonio Rey A1 - Andrzej Koliński A1 - Jeffrey Skolnick A1 - Yehudi K. Levine KW - Algorithms KW - Brownian Movement KW - Chains KW - Coupling KW - Double Bonds KW - dynamics KW - equilibrium KW - Hydrocarbons KW - Monte Carlo Method KW - Relaxation KW - Saturation KW - simulation KW - Torsion AB - 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. VL - 97 UR - http://smartech.gatech.edu/handle/1853/26936 ER -