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Thermal analysis via molecular dynamics simulation |
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| Authors: | S. N. Kreitmeier G. L. Liang D. W. Noid B. G. Sumpter |
| Affiliation: | (1) Present address: Institut für Experimentelle und Angewandte Physik, Polymerphysik, Universität Regensburg, D-93040 Regensburg, Germany;(2) Present address: Department of Chemistry, University of California, 94720 Berkeley, CA, USA;(3) Department of Chemistry, The University of Tennessee, 37996-1600 Knoxville, TN;(4) The Chemical and Analytical Sciences Division, Oak Ridge National Laboratory, 37831-6197 Oak Ridge, TN, USA |
| Abstract: | Thermal analysis by classical molecular dynamics simulations is discussed on hand of heat capacity of crystals of 9600 atoms. The differences between quantum mechanical and classical mechanical calculations are shown. Anharmonicity is proven to be an important factor. Finally, it is found that defects contribute to an increase in heat capacity before melting. The energy of conformational gauche defects within the crystal is only about 10% due to internal rotation. The other energy must be generated by cooperative strain. The conclusion is that the next generation of faster computers may permit wider use of molecular dynamics simulations in support of the interpretation of thermal analysis.Dedicated to Professor Bernhard Wunderlich on the occasion of his 65th birthday |
| Keywords: | anharmonicity computer simulations crystal gauche defects heat capacity molecular dynamics paraffin polyethylene thermal analysis |
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