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A hybrid model, which combines the original Gay–Berne/Lennard–Jones (GB/LJ) model and bead–spring model, has been derived to simulate semi-flexible main chain liquid crystalline polymers (LCPs). The hybrid model presents the molecular chain in the form of GB–Spring–Bead–Spring–…–Bead–Spring–GB sections that simplifies the model and reduces the simulation computation by many times. The hybrid model...
Molecular dynamics simulations of a semi-flexible main chain LCP (liquid crystalline polymer) have been carried out using a newly developed model named solo-LJ-spring-GB model. The new model represents the molecular chain in the form of GB-spring-LJ-spring-…-LJ-spring-GB sections that simplifies the model and reduces the simulation computation by many times. The new model was evaluated by studying...
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