Molecular Modeling of Interfacial Behaviors of Nanomaterials

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.

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Document Details

Document Type
Technical Report
Publication Date
May 01, 2007
Accession Number
ADA477935

Entities

People

  • John Kieffer

Organizations

  • University of Michigan

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Chemical Compounds
  • Chemical Reactions
  • Composite Materials
  • Cyclic Hydrocarbons
  • Cyclopentenes
  • Density Functional Theory
  • Ground State
  • Materials
  • Materials Science
  • Mechanical Properties
  • Molecular Dynamics
  • Molecules
  • Nanocomposites
  • Nanomaterials
  • Polymer Matrix Composites
  • Polymerization
  • Simulations

Readers

  • Polymer Science and Technology
  • Quantum Chemistry
  • Systems Analysis and Design

Technology Areas

  • Quantum Computing