Calculations of helical twisting powers from intermolecular torques.
نویسندگان
چکیده
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.
منابع مشابه
Calculating the helical twisting power of chiral dopants{
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عنوان ژورنال:
- The Journal of chemical physics
دوره 120 20 شماره
صفحات -
تاریخ انتشار 2004