Journal of Thermal Analysis and Calorimetry
Volume/Issue:
Volume 46: Issue 3-4
Thermal analysis via molecular dynamics simulation
Authors:
S. N. Kreitmeier

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,
G. L. Liang

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,
D. W. Noid

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B. G. Sumpter

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Pages:
853–869
Online Publication Date:
03 Aug 2005
Publication Date:
01 Mar 1996
Article Category:
Research Article
DOI:
https://doi.org/10.1007/bf01983606
Keywords:
anharmonicity; computer simulations; crystal; gauche defects; heat capacity; molecular dynamics; paraffin; polyethylene; thermal analysis
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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.

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Cover Journal of Thermal Analysis and Calorimetry
Journal of Thermal Analysis and Calorimetry
Print ISSN:
1388-6150
Online ISSN:
1572-8943

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Journal of Thermal Analysis and Calorimetry
Language English
Size A4
Year of
Foundation		 1969
Volumes
per Year		 1
Issues
per Year		 24
Founder Akadémiai Kiadó
Founder's
Address		 H-1117 Budapest, Hungary 1516 Budapest, PO Box 245.
Publisher Akadémiai Kiadó
Springer Nature Switzerland AG
Publisher's
Address		 H-1117 Budapest, Hungary 1516 Budapest, PO Box 245.
CH-6330 Cham, Switzerland Gewerbestrasse 11.
Responsible
Publisher		 Chief Executive Officer, Akadémiai Kiadó
ISSN 1388-6150 (Print)
ISSN 1588-2926 (Online)

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