Molecular Modeling of Side-Chain Liquid Crystalline Polysiloxanes
Abstract
Molecular dynamics simulations have been used to examine the development of liquid crystalline order in a series of polysiloxanes having tethered biphenyl, cholesteryl and methoxynitrostilbene (MONS) substituents. Ordering between mesogens develops quite rapidly, giving order parameters comparable to experimental values seen in similar systems. Strong interactions between cholesteryl groups tend to give the longest-lived associations. Biphenyl and MONS also show orientation, arising in part from their associations with cholesteryl mesogens, but also from their own homo-associations. Both the overall order parameter as well as that determined for just the cholesteryl mesogens is typically enhanced by the incorporation of biphenyl or MONS, which tend to relieve the crowding between cholesteryl groups. Highest order parameters have been seen for molecules having about 50molecular level has also been examined. In particular, the deformation behavior of the unsubstituted siloxane chain has been compared with that shown by the siloxane chains having various substituents in order to characterize the contributions of the liquid crystallinity to the deformation behavior of the polymer.
- Publication:
-
APS March Meeting Abstracts
- Pub Date:
- March 1997
- Bibcode:
- 1997APS..MAR.M2929F