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Proceedings Paper

Conformational transitions in naphthalene
Author(s): Alexander I. Melker; Dimitri A. Kornilov; Tatiana V. Vorobyeva; Denis Kalinin
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Paper Abstract

In this contribution we report on a study of structure changes of cyclic molecules, naphthalene in three states: normal, fully and partly ionized, in the temperature range from 100° to 1200° C for a normal and from 100 K to 1000 K for the ionized forms. We have used a new molecular dynamics with charges at bonds and have studied time dependence of interatomic distances at these temperatures. It was found that the interatomic distances can serve as a criterion for conformation transitions between different conformations. Explanation is based on the theory of stability and the theory of parametric resonance.

Paper Details

Date Published: 5 April 2004
PDF: 26 pages
Proc. SPIE 5400, Seventh International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering, (5 April 2004); doi: 10.1117/12.555442
Show Author Affiliations
Alexander I. Melker, St. Petersburg State Polytechnical Univ. (Russia)
Dimitri A. Kornilov, St. Petersburg State Polytechnical Univ. (Russia)
Tatiana V. Vorobyeva, St. Petersburg State Polytechnical Univ. (Russia)
Denis Kalinin, St. Petersburg State Polytechnical Univ. (Russia)


Published in SPIE Proceedings Vol. 5400:
Seventh International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering
Alexander I. Melker, Editor(s)

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