Molecular Dynamics of Side Chain Liquid Crystalline Polysiloxanes

Abstract

AbstractMolecular dynamics simulations have been used to characterize the development and longevity of associations between cholesterol and biphenyl mesogens when attached to linear siloxane oligomers by flexible spacer groups. Single substituents, alternating substituents, and diblock and triblock arrangements of the substituents were considered. The backbone and spacer groups allow sufficient flexibility that long-lived associations between cholesterol mesogens form quite rapidly, as do more fluid associations between biphenyl and cholesterol mesogens. The study of the individual mesogen interactions and how these lead to larger scale aligned structures has provided insight into the nature of the liquid crystalline state in these materials.