Large-scale Normal Coordinate Analysis of Macromolecular Systems: Thermal Properties of Polymers and Crystals
Abstract
Using novel modifications to a sparse matrix solver (ARPACK) a complete spectral analysis has been achieved for a 6000 atom polymer system involving all 18000 degrees of freedom. A complete set of frequencies for the density of states spectrum, g(ω), is obtained for several 6000 atom particles. We efficiently generate the particle using molecular dynamics and molecular mechanics, and systematically analyze the spectral and thermal properties as a function of chain lengths from one to 100 monomers. The density of states spectrum shows larger numbers of low frequency modes with decreasing chain length, resulting in a higher heat capacity at low temperature.
- Publication:
-
APS March Meeting Abstracts
- Pub Date:
- March 2000
- Bibcode:
- 2000APS..MARM19003T