Abstract
The structures composed of individual polymer nanoparticles are simulated using a molecular dynamics technique. Structures composed of model polyethylene particles consisting of between 3000 and 24,000 monomer units are paired into dimers in a molecular dynamics simulation. The vibrational motion of the polymer particle structures corresponding to the stretching vibration between particles is studied using the time averaged normal coordinate analysis method. The data are fit to an empirical formula based on the expected scaling of the force constants with the surface contact area, yielding a formula which could be extrapolated to large particle structures which can be experimentally generated.
| Original language | English |
|---|---|
| Pages (from-to) | 3761-3767 |
| Number of pages | 7 |
| Journal | Polymer |
| Volume | 44 |
| Issue number | 13 |
| DOIs | |
| State | Published - May 30 2003 |
Funding
This work was sponsored by the Division of Computer Science and Mathematics and the Division of Materials Sciences, Office of Basic Energy Sciences, US Department of Energy under Contract DE-AC05-00OR22725 with UT-Battelle at Oak Ridge National Laboratory (ORNL), using resources of the Center for Computational Sciences at Oak Ridge National Laboratory. One of us (BCH) has been supported by the Postdoctoral Research Associates Program administered jointly by ORNL and the Oak Ridge Institute for Science and Education, and RET has received support from the Petroleum Research Fund. We would like to thank Ross Toedte of the ORNL Visualization Group for assistance in producing figures for the manuscript.
Keywords
- Dimer
- Time averaged normal coordinate analysis
- Vibrational normal modes