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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 

Molecular Dynamics Simulation for Bilayers of Alkyl Thiol Molecules at Solid-Solid Interfaces
Song Hi Lee, Han Soo Kim, Hyungsuk Pak
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.
1047 - 1054
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