Large-scale normal coordinate analysis of macromolecular systems: Thermal properties of polymer particles and crystals
Using novel modifications to a sparse matrix solver (ARPACK), a complete spectral analysis has been achieved for a 6,000 atom polymer system involving all 18,000 degrees of freedom. A comparison of the thermal properties and spectra of an annealed polymer particle and crystal is presented. The density of states spectrum g({omega}) shows a higher number of low-frequency modes for the polymer particle, which results in a higher heat capacity at low temperature. The distribution of energy level spacing shows some resemblance to that exhibited by random matrices. Finally, the displacement of low-frequency eigenvectors is shown to have a larger amplitude on the surface than in the interior of either the particle or crystal.
- Research Organization:
- Oak Ridge National Lab., TN (US)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-96OR22464
- OSTI ID:
- 20017487
- Journal Information:
- Journal of Physical Chemistry B: Materials, Surfaces, Interfaces, amp Biophysical, Vol. 104, Issue 3; Other Information: PBD: 27 Jan 2000; ISSN 1089-5647
- Country of Publication:
- United States
- Language:
- English
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