Industrial Uses of Computational Models in the Development of Novel Nanosystems

Abstract

Nanosystems represent new opportunities, new research and development efforts and new possibilities for advanced materials. Many industrial scientists are focusing on nanotechnology and many chemical industries are indeed funding ambitious but valuable efforts. These efforts are based on the belief and realization that nanosystems are basic and important blocks for building new businesses. Industrial computational experts find themselves at the right intersect: an intersect where their technology is uniquely capable to access understanding, to stimulate thoughts and possibilities, to run “what-if” scenarios, and to “truly” discover new nanosystems capable of providing the advanced material capability that future businesses foresee. This paper will focus on describing computational methodologies that we are currently using. The paper will also extend to cover the application of these methods to aromatics, in particular, pentacenes and benzene derivatives.

Keywords:

• Nanosystems
• Computational models
• Pentacenes
• Clathrates
• Self-assembly