MOLECULAR-DYNAMICS SIMULATION STUDY ON SEGMENTAL MOTION IN LIQUID NORMAL HEPTADECANE

We present results of molecular dynamic (MD) simulations for the segme ntal motion of liquid n-heptadecane in order to investigate conformati onal transitions from one rotational isomeric state to another. The be havior of the hazard plots for n-heptadecane obtained from our MD simu lations are compared with that for polymer of Brownian dynamics (BD) s tudy. The transition rate at the ending dihedrals of the n-heptadecane chain is much higher than that at the central dihedrals. In the study of correlation between transitions of neighboring dihedrals, the larg e value of c(2) implies that some 30% of the transitions of the second neighbors can be regarded as following transitions two bonds away in a correlated fashion. Finally the analysis of multiple transitions and the number of times occurred in the initial 0.005 ns are discussed.