Computational study of transition states for reaction path of energetic material TKX-50

Miao Li; Houyang Chen; Xingqing Xiao; Li Yang; Changjun Peng; Yuanhang Qin; Tielin Wang; Wei Sun; Cunwen Wang

doi:10.1080/07370652.2019.1590482

journal article·2019-04-03Open access

Computational study of transition states for reaction path of energetic material TKX-50

Miao Li, Houyang Chen, Xingqing Xiao, Li Yang, Changjun Peng, Yuanhang Qin, Tielin Wang, Wei Sun, Cunwen Wang

Journal of Energetic Materials· Volume 37· Issue 2

Publisher page Open full text

Source abstract

Abstract

Dihydroxylammonium5,5′-bistetrazole-1,1′-diolate (TKX-50) is considered as one of the new ionic energetic materials. In this study, we employed density functional theory (DFT) method to calculate the reaction path of TKX-50 and search its optimized configurations of reactants, reactant complexes (RCs), transition states (TSs), product complexes (PCs), and products. We proposed 10 simple reactions in the reaction path, and determined their transition states. Among these TSs, six of them have lower energies than those of reactants. The equilibrium constants, which indicate the limitation of reactions, were computed from the difference of Gibbs free energy with temperature change. Based on the proposed reaction path, the reaction mechanism of TKX-50 was provided.

Source: openalex_inverted_index · Quality: baseline

Research context

OpenAlex topics: Energetic Materials and Combustion · Thermal and Kinetic Analysis · Chemical Thermodynamics and Molecular Structure

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

Key Laboratory of Green Chemical Process of Ministry of Education, Key Laboratory of Novel Reactor and Green Chemical Technology of Hubei Province, School of Chemical Engineering and Pharmacy, Wuhan Institute of Technology, Wuhan, China

Department of Chemical and Biological Engineering, State University of New York at Buffalo, Buffalo, NY, USA

Department of Chemical and Biomolecular Engineering, North Carolina State University, Raleigh, NC, USA

School of Chemistry and Molecular Engineering, East China University of Science and Technology, Shanghai, China

Funding

National Natural Science Foundation of China · Natural Science Foundation of Hubei Province, China

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