抄録
Constant temperature molecular-dynamics(MD) simulations of molecules interacting with walls are performed to study the alignment behavior at liquid-crystal/substrate interface. Molecules interact one another via the Gay-Berne potential. Wall is replaced virtual molecules fixed to cell-boundary plane, which react only on the nearest molecule in MD-cell via the Gay-Berne type potential. The system exhibits several phases as the temperature falls, isotropic, nematic, smectic and crystal phase. Existence of walls has an effect on anchoring molecular centre and extends the range of smectic phase Nature of attractive part of wall-potential has an influence on orientation and configuration of molecules in smectic-phase.
