Quantum chemistry based force fields for soft matter

We describe the use of ab initio electronic structure calculations in the development of high-quality classical interaction potentials for liquid crystal modeling. Our focus is on methods for the rapid, on-demand creation of force fields for use in mean field theory based calculations of materials properties, employed for routine pre-synthesis evaluation of novel liquid crystalline materials. The role of quantum chemistry in the development of intermolecular interaction potentials for large-scale simulations of soft matter is also discussed, and directions for future work are outlined. The utility of quantum chemistry derived force fields for liquid crystal modeling is illustrated by two example applications: mean field theory based prediction of the spontaneous polarization density P of ferroelectric liquid crystals, and large-scale simulation studies of the nanosegregation of polymer precursors in smectic liquid crystal hosts. (C) 1997 Elsevier Science B.V.