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 6000 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 densit...

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Veröffentlicht in:	Journal of Physical Chemistry B: Materials, Surfaces, Interfaces, amp Biophysical Surfaces, Interfaces, amp Biophysical, 2000-01, Vol.104 (3), p.526-531
Hauptverfasser:	Fukui, Kazuhiko, Sumpter, Bobby G, Noid, Donald W, Yang, Chao, Tuzun, Robert E
Format:	Artikel
Sprache:	eng
Schlagworte:	CRYSTALS ENERGY-LEVEL DENSITY MATERIALS SCIENCE POLYMERS THERMODYNAMIC PROPERTIES
Online-Zugang:	Volltext
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