Simulations of rodlike molecules represented by anisotropic Lennard-Jones potentials
✍ Scribed by Genzo Tanaka; Wayne L. Mattice
- Publisher
- John Wiley and Sons
- Year
- 1997
- Tongue
- English
- Weight
- 771 KB
- Volume
- 6
- Category
- Article
- ISSN
- 1022-1344
No coin nor oath required. For personal study only.
✦ Synopsis
In the interests of carrying out computer simulations efficiently for systems of rodlike molecules, the model proposed by Berne and coworkers, in which each rod is represented by an anisotropic Lennard-Jones potential, was extensively compared with a site-site model. Using this potential, Monte Car10 simulations were carried out for rodlike molecules with aspect ratio (R,) ranging from 3 to 50. Short rods such as R, < 10 exhibit an isotropic phase for essentially the entire range of volume fraction @, while long ones (R, > 20) show an isotropic phase at only very low @ < 0.07. The attractive part of the potential makes rodlike molecules associate as well as align even at low @. At high @ around or above the transition, the repulsive potential dominates and the attractive potential becomes secondary. Based on simulation results, some implications for designing molecular composites are offered.