Duan, Z. and Henkelman, G. (2018) Calculations of the pH-Dependent Onset Potential for CO Electrooxidation on Au(111). Langmuir, 34, 15268-15275.
https://doi.org/10.1021/acs.langmuir.8b03644

has been cited by the following article:

• TITLE: Transition States for Shock Induced Chemical Reactions in Binary Energetic Materials

  AUTHORS: Vindhya Narayanan, Sathya Hanagud

  KEYWORDS: Numerical Simulation, Chemical Reaction

  JOURNAL NAME: Journal of Materials Science and Chemical Engineering, Vol.8 No.7, July 30, 2020

  ABSTRACT: In this paper, numerical simulation of shock induced chemical reactions of a thermite mixture of binary energetic material, aluminum and iron oxide, are discussed. To initiate the chemical reactions, the impact or the shockwave should supply the energy to take the reactants, aluminum and iron oxide, to the transition state. Thus, for any numerical simulation of the shock or impact induced chemical reaction in a continuum or mesoscale, it is necessary to identify the transition state. The transition state for the thermite mixture, of aluminum and iron oxide, is identified in this paper and a result from a numerical simulation of the shock induced chemical reaction, in a continuum scale is presented.