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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 19, Number 10
BKCSDE 19(10)
October 20, 1998 

 
Title
Molecular Dynamics Simulation for Bilayers of Alkyl Thiol Molecules at Solid-Solid Interfaces
Author
Song Hi Lee, Han Soo Kim, Hyungsuk Pak
Keywords
Abstract
We present the results of molecular dynamics simulations for three different systems of bilayers of long-chain alkyl thiol [S(CH2)15CH3] molecules on an solid-solid interface using the extended collapsed atom model for the chain-molecule. It is found that there exist two possible transitions: a continuous transition characterized by a change in molecular interaction between sites of different chain molecules with increasing area per molecule and a sudden transition from an ordered lattice-like state to a liquid-like state due to the lack of interactions between sites of chain molecules on different surfaces with increasing distance between two solid surfaces. The third system displays a smooth change in probability distribution characterized by the increment of gauche structure in the near-tail part of the chain with increasing area per molecule. The analyses of energetic results and chain conformation results demonstrate the characteristic change of chain structure of each system.
Page
1047 - 1054
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