Conformational transitions in naphthalene

Alexander I. Melker; Dimitri A. Kornilov; Tatiana V. Vorobyeva; Denis Kalinin

doi:10.1117/12.555442

5 April 2004 Conformational transitions in naphthalene

Alexander I. Melker, Dimitri A. Kornilov, Tatiana V. Vorobyeva, Denis Kalinin

Proceedings Volume 5400, Seventh International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering; (2004) https://doi.org/10.1117/12.555442
Event: 2003 Chapter books, 2003, Bellingham, WA, United States

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.

Citation Download Citation

Alexander I. Melker, Dimitri A. Kornilov, Tatiana V. Vorobyeva, and Denis Kalinin "Conformational transitions in naphthalene", Proc. SPIE 5400, Seventh International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering, (5 April 2004); https://doi.org/10.1117/12.555442

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