Atomistic simulation and modeling of smectic liquid crystals

This chapter reviews recent progress in the atomistic simulation and modeling of smectic liquid crystals. Despite formidable technical challenges, atomistic simulation is coming into its own as a powerful tool for doing cutting-edge liquid crystal science, due to the convergence of unprecedented computer power, recent algorithmic developments, and the availability of high-accuracy ab initio methods for the creation of molecular models from first-principles. Particular emphasis is placed on the model-building process, as this is the foundation upon which 'realistic' modeling of organic materials stands or falls. Advanced methodologies for molecular simulation are also described, including the particle-mesh Ewald method for rapid evaluation of long-range interactions in periodic systems, the r-RESPA family of multiple-timestep molecular dynamics integrators, and a collective Monte Carlo method, hybrid Monte Carlo. We conclude with several illustrative examples from our recent work on smectic liquid crystals.