Molecular Dynamics in Membranes

Over the last 30 years, detailed atomistic molecular modeling techniques, namely, the molecular dynamics (MD) and the Monte Carlo (MC), have become a widely used method for the investigation of the molecular structure of membrane materials and transport properties in various membrane operations (Binder 1995; Gubbins and Moore 2010; Hofmann and Tocci 2009; Maginn and Elliot 2010; Theodorou 2006, 2010; Razmus and Hall 1991; Harmandaris and Mavrantzas 2004). Molecular dynamics simulations have been used to build or modify membranes and to investigate the physical and surface properties of membranes used in gas separation and water treatment processes.