Molecular dynamics simulations of liquid crystal anchoring at an amorphouspolymer surface

Atomistic molecular dynamics simulations have been used, apparently for the first time, to investigate the anchoring behavior of a liquid crystal at t he interface with an amorphous polymer. The simulations studied a system co nsisting of the nematogen 5CB at the surface of amorphous polyethylene, and used the simple Dreiding II force field. The simulations indicate a prefer ence for nonplanar anchoring. Two distinct microscopic paths have been iden tified by which the liquid crystal changes orientation at the surface. In o ne case, only one or a few of the 5CB molecules are rotating at any particu lar time. In the other case, a substantial fraction of the molecules rotate simultaneously.