D.J. Earl
Calculations of helical twisting powers from intermolecular torques
Earl, D.J.; Wilson, M.R.
Abstract
We present a Monte Carlo molecular simulation method that calculates the helical twisting power of a chiral molecule by sampling intermolecular torques. The approach is applied to an achiral nematic liquid crystalline system, composed of Gay-Berne particles, that is doped with chiral molecules. Calculations are presented for six chiral dopant molecules and the results show a good correlation with the sign and magnitude of experimentally determined helical twisting powers. (C) 2004 American Institute of Physics.
Citation
Earl, D., & Wilson, M. (2004). Calculations of helical twisting powers from intermolecular torques. The Journal of Chemical Physics, 120(20), 9679-9683
| Journal Article Type | Article |
|---|---|
| Publication Date | 2004-05 |
| Journal | Journal of Chemical Physics |
| Print ISSN | 0021-9606 |
| Electronic ISSN | 1089-7690 |
| Publisher | American Institute of Physics |
| Peer Reviewed | Peer Reviewed |
| Volume | 120 |
| Issue | 20 |
| Pages | 9679-9683 |
| Public URL | https://durham-repository.worktribe.com/output/1602754 |
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