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Abstract: The structural
properties of semi-flexible main chain liquid crystalline polymers(LCPs)
are investigated by the method of molecular dynamics(MD) simulations. In
semi-flexible main chain LCPs, molecular chains are described by the
newly developed model called Solo-LJ-SP-GB model. It
has been proven that the computational time the model takes is less than
10% of that the traditional GB/LJ model takes during the MD simulations
of LCPs, which greatly improves the computational efficiency. During
simulating the liquid crystal formation of semi-flexible main chain
LCPs, the effects of the number of flexible spacers in LCPs molecules on
the thermodynamic properties are studied. It is found that the
thermodynamic properties depending on the number of flexible spacers
show odd-even effects, which agrees with the existing experimental data.
The local orientational correlation time function and translational
mobility of semi-flexible main chain LCPs are calculated and compared
with the simulation results of the traditional GB/LJ model, which
suggests that these two models have similar anisotropy and mobility.
Key words: Liquid
crystalline polymers Molecular dynamics simulations Solo-LJ-SP-GB
model Odd-even effects Anisotropy Translational mobility
CLC No: TB324
香港理工大学重点研究基金(G-T676)资助项目.Received 20050719,received
in revised form 20051226
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