Modeling in materials design

Abstract

Molecular simulations (molecular mechanics and molecular dynamics) using empirical force field represent very powerful tool in materilas design allowing th fast structure and property prediction necessary for the development of materilas with desirable properties. In present paper we illustrate the use of molecular simulations using empirical force field (molecular mechanics and molecular dynamics) in design of nanomaterilas based on intercalated clay minerals and in design of liquid crystalline polymers and cyclodextrine inclusion complexes.