Molecular Modeling of Interfacial Behaviors of Nanomaterials
Final technical rept. 1 Sep 2006-31 May 2007
MICHIGAN UNIV ANN ARBOR DEPT OF MATERIALS SCIENCE AND ENGINEERING
Pagination or Media Count:
During this project period we focused predominantly on explicit-atom MD simulations and first principles DFT calculations. This involved the force field parameterization for new molecules, i.e., cyclopentene, and the exploration of various DFT codes to identify the one most suitable for our purpose. We conducted several proof of concept studies, concentrating on the structural developments in the immediate vicinity of the surface with which the polymer comes into contact. These studies include Wetting behavior by non-reactive alkanes of various chain lengths, Deposition of alkane chains with reactive sulfur-bearing end groups, First-principles quantum mechanical calculations predicting density of reactive surface sites for functionalization with benzene molecules, Surface functionalization and co-polymerization of cyclopentene, and Simulations were carried out for 111 and 100 copper surfaces.
- Organic Chemistry
- Physical Chemistry
- Atomic and Molecular Physics and Spectroscopy