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 l iquid crystal modeling. Our focus is on methods for the rapid, on-dema nd creation of force fields for use in mean field theory based calcula tions of materials properties, employed for routine pre-synthesis eval uation of novel liquid crystalline materials. The role of quantum chem istry in the development of intermolecular interaction potentials for large-scale simulations of soft matter is also discussed, and directio ns for future work are outlined. The utility of quantum chemistry deri ved force fields for liquid crystal modeling is illustrated by two exa mple applications: mean field theory based prediction of the spontaneo us 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.