Accession Number:

ADA477935

Title:

Molecular Modeling of Interfacial Behaviors of Nanomaterials

Descriptive Note:

Final technical rept. 1 Sep 2006-31 May 2007

Corporate Author:

MICHIGAN UNIV ANN ARBOR DEPT OF MATERIALS SCIENCE AND ENGINEERING

Personal Author(s):

Report Date:

2007-05-01

Pagination or Media Count:

14.0

Abstract:

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.

Subject Categories:

  • Organic Chemistry
  • Physical Chemistry
  • Atomic and Molecular Physics and Spectroscopy

Distribution Statement:

APPROVED FOR PUBLIC RELEASE