Theoretical investigation on action mechanism and mollifying efficacy of propellant stabilizers.

Autor: Liu CW; Department of Chemistry, Military Academy, Taiwan, Republic of China., Peng CH; Department of Applied Materials Science and Technology, Minghsin University of Science and Technology, Taiwan, Republic of China., Liu MH; Department of Chemical and Materials Engineering, Chung Cheng Institute of Technology, National Defense University, Taiwan, Republic of China. minhsienliu@gmail.com.; Department of Materials Science and Engineering, National Chiao Tung University, Taiwan, Republic of China. minhsienliu@gmail.com.
Jazyk: angličtina
Zdroj: Journal of molecular modeling [J Mol Model] 2024 Apr 12; Vol. 30 (5), pp. 130. Date of Electronic Publication: 2024 Apr 12.
DOI: 10.1007/s00894-024-05919-y
Abstrakt: Context: This project performed quantum chemical computation, through kinetic and thermodynamic analyses to compare relative reactivity, reaction rate, and equilibrium composition from the possible pathways in connection with stabilizer-nitrodioxide reactions to determine the stability of the materials for practical application. Corresponding achievements have promoted the use of N-methyl-p-nitroaniline (MNA) and dinitrophenyl malonamide series (M3, M4, and M5) stabilizers as high priorities for selection.
Methods: The Gaussian 09 program (G09) (Frisch et al 2009) and density functional theory (DFT) calculations with the B3LYP/6-31G(d,p) function were performed to obtain related geometric and thermodynamic energy data for the molecular systems in this study. The synchronous transit-guided quasi-Newton method (STQN) (Peng and Schlegel Isr J Chem 33:49, 1993) was applied through the QST3 procedure to identify single imaginary frequency-valued transition-state species. The related reaction rate constant (k) and pre-exponential factor (A) were obtained, based on transition state theory (Su 2008), using Eqs. 11 and 12.
(© 2024. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.)
Databáze: MEDLINE
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