Simulation approaches to soft matter: Generic statistical properties vs. chemical details

The relation between atomistic structure, architecture, molecular weight and material properties is a basic concern of modern soft material science. This by now goes far beyond standard properties of bulk materials. A typical additional focus is on surface or interface aspects or on the relation between structure and function in nanoscopic molecular assemblies. This all implies a thorough understanding on many length and correspondingly time scales ranging from (sub-)atomic to macroscopic. At this point computer simulations are playing an increasingly important, if not the central role. Traditionally simulations have been separated in two main groups, namely simplified models to deal with generic or universal aspects of polymers, i.e. critical exponents, and those employing classical force field simulations with (almost) all atomistic detail, i.e. for the diffusion of small additives in a small "sample". Still characteristic problems, which require huge systems and/or long t...

• Type: Journal
• Year: 2008
• Where: CPHYSICS
• Authors: Matej Praprotnik, Christoph Junghans, Luigi Delle Site, Kurt Kremer
• Keywords: CPHYSICS 2008, Material Properties, Modern Soft Material, Simulation