International Journal of Computational and Theoretical Chemistry

Volume 1, Issue 3, November 2013

  • Parametrically Temperature-Dependent Potential for Molecular Dynamics Simulation of Uranium Dioxide Properties

    Nagornov Yuri, Katz Andrey

    Issue: Volume 1, Issue 3, November 2013
    Pages: 18-26
    Received: 5 December 2013
    Published: 20 December 2013
    Abstract: The present paper justifies the application of the temperature-dependent potential to the molecular dynamics method through the example of uranium dioxide. Substantiation of the temperature dependence of interatomic potential is carried out based on the Newton quantum equation. Mean force can be represented as a sum of derivative of potential at th... Show More