Computer simulations of self-assembled energy materials

Abstract

The development of materials with specific properties and controllable response to external stimuli is of central importance in the energy industry and manufacturing. A large part of the current research effort in energy materials is dedicated to understanding how to control matter at the molecular level. If highly complex materials are to be manufactured at a large scale, in a sustainable and efficient manner, the advantages of control science will have to be materialised, and bottom-up methods of development, such as molecular self-assembly will have to be employed. Here, we review our group’s efforts in developing a fundamental understanding of self-assembly processes, in particular self-assembly at the vacuum-solid interface, using computational and theoretical materials science. A combination of simulation approaches, from quantum-based methods, to classical atomistic calculations, to mean-field approximations of bulk mixed monolayers is used in an attempt to approach the various length scales characteristic to self-assembled pattern formation for functional materials.

Keywords:

• Self-assembly
• functional materials
• Monte Carlo
• density functional theory

Notes

No potential conflict of interest was reported by the authors.