Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5187554 | Polymer | 2005 | 8 Pages |
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-â¦-LJ-spring-GB sections that simplifies the model and reduces the simulation computation by many times. The new model was evaluated by studying the phase behaviors of semi-flexible main chain LCPs through simulation. The results, such as the spontaneous phase transition from isotropic phase to nematic phase as the system temperature decreases and the odd-even effect of the number of flexible spacers on its thermodynamic properties agree well with other experimental results as well as simulations using the traditional GB/LJ model. The orientational and translational mobilities of mesogenic units in the new model have also been measured and compared with those in the traditional GB/LJ model with very little differences found.