推进剂稳定剂作用机制及缓和功效的理论研究

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

作者信息

Liu Chuan-Wen, Peng Cheng-Hsiung, Liu Min-Hsien

机构信息

Department of Chemistry, Military Academy, Taiwan, Republic of China.

Department of Applied Materials Science and Technology, Minghsin University of Science and Technology, Taiwan, Republic of China.

出版信息

J Mol Model. 2024 Apr 12;30(5):130. doi: 10.1007/s00894-024-05919-y.

DOI:10.1007/s00894-024-05919-y

PMID:38607447

Abstract

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.

摘要

背景

本项目进行了量子化学计算，通过动力学和热力学分析，比较了与稳定剂 - 二氧化氮反应的可能途径中的相对反应活性、反应速率和平衡组成，以确定材料在实际应用中的稳定性。相应的成果推动了将N - 甲基 - 对硝基苯胺（MNA）和二硝基苯基丙二酰胺系列（M3、M4和M5）稳定剂作为优先选择对象。

方法

使用高斯09程序（G09）（Frisch等人，2009年）和采用B3LYP/6 - 31G(d,p)函数的密度泛函理论（DFT）计算，以获取本研究中分子系统的相关几何和热力学能量数据。通过QST3程序应用同步过渡引导准牛顿法（STQN）（Peng和Schlegel，《以色列化学杂志》33:49，1993年）来识别单虚频值的过渡态物种。基于过渡态理论（Su，2008年），使用方程11和12获得相关反应速率常数（k）和指前因子（A）。