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) : Kieffer, John


Full Text : https://apps.dtic.mil/dtic/tr/fulltext/u2/a477935.pdf


Report Date : May 2007


Pagination or Media Count : 14


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.


Descriptors :   *ALKANES , *BEHAVIOR , *MOLECULAR DYNAMICS , *CYCLOPENTENES , SIMULATION , BENZENE , MODELS , DEPOSITION , FIRST PRINCIPLES CALCULATIONS , NANOTECHNOLOGY , COPPER , WETTING , MOLECULES , POLYMERIZATION , REACTIVITIES


Subject Categories : Organic Chemistry
      Physical Chemistry
      Atomic and Molecular Physics and Spectroscopy


Distribution Statement : APPROVED FOR PUBLIC RELEASE