• Bulletin of the Korean Chemical Society
• /
• 제29권5호
• /
• pp.1059-1062
• /
• 2008

• Bulletin of the Korean Chemical Society
• /
• 제29권7호
• /
• pp.1409-1411
• /
• 2008

• Bulletin of the Korean Chemical Society
• /
• 제19권10호
• /
• pp.1068-1072
• /
• 1998

We present results of molecular dynamic (MD) simulations for the segmental motion of liquid n-butane as the base case for a consistent study for conformational transition from one rotational isomeric state to another in long chains of liquid n-alkanes. The behavior of the hazard plots for n-butane obtained from our MD simulations are compared with that for n-butane of Brownian dynamics study. The MD results for the conformational transition of n-butane by a Poisson process form the total first passage times are different from those from the separate t-g and g-t first passage times. This poor agreement is probably due to the failure of the detailed balance between the fractions of trans and gauche. The enhancement of the transitions t-g and g-t at short time regions are also discussed.