Composite Systems and Material Interfaces

Abstract

MBN Explorer has the necessary tools (appropriate force fields and algorithms) to simulate many novel composite complex molecular systems, materials consisting of components of different nature, ordered or disordered, materials interfaces. Examples of such hybrid systems include nanoalloys, nanofractals, metal, polymer or ceramic-matrix composites, crystalline superlattices of metal NPs linked by different organic or biological molecules, NPs placed into the biological environments (e.g. when they are up-taken by cells, or attached to DNA, protein, or cell membrane), and many more. This chapter provides an introduction to this fascinating field of research through exemplar case studies that have been pursued by means of MBN Explorer and MBN Studio.