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温度和压力对2,6-米诺-3,5-丁皮拉-1-氧化物晶体分解机制的影响:一开始的分子动力学研究

Jincheng Ji¹, Hui Li², Weihua Zhu²

¹College of Chemical and Pharmaceutical Engineering, Jingchu University of Technology, Jingmen, 448000, China. ForbiddenCiy_JJC@163.com.

Journal of molecular modeling

|September 28, 2024

概括

模拟了2,6-米诺-3,5-丁皮拉-1-氧化物 (LLM-105) 晶体分解的高温和高压. 高温促进N2和CO2的形成,但阻碍H2O的形成,并观察到一致的分解机制.

科学领域:

计算材料科学计算材料科学
化学动力学化学动力学
能量材料是一种能量材料.

背景情况:

在极端条件下2,6-米诺-3,5-丁皮拉-1-氧化物 (LLM-105) 的分解对于理解能量材料的行为至关重要.
之前的研究已经探讨了LLM-105的分解,但在高温和高压下详细的机制需要进一步研究.

研究的目的:

用初始分子动力学 (AIMD) 模拟来研究LLM-105晶体在高温 (2500和3390 K) 和爆炸压力 (33.4 GPa) 的分解机制.
阐明关键分解产物如N2,CO2和H2O的形成途径.

主要方法:

使用CASTEP包进行了初始分子动力学 (AIMD) 模拟.
采用NVT和NPT组合,温度由诺塞恒温器控制,压力由安德森气压器控制.
密度函数理论 (DFT) 的计算是使用Gaussian 09包中的B3LYP/6-311+G(d,p) 理论水平进行的.

主要成果:

发现LLM-105的初始分解机制在不同的高温和高压条件下是一致的.
高温有利于N2和CO2的形成,同时抑制H2O的形成.
H2O的形成始终涉及OH和H基之间的反应,而N2的形成涉及含的碎片,CO2的形成通过碳和碳酸盐中间体进行.

结论:

该研究提供了LLM-105在极端条件下的分解途径的见解,突出了温度对产品分布的影响.
确定了N2,CO2和H2O的形成机制,可以更深入地了解能量材料的启动和分解.
这些发现有助于开发更安全,更有效的能源材料.

关键词:

一开始的分子动力学.分解机制的分解机制在LLM-105晶体中.多化物化合物是多化物化合物.温度和压力温度和压力

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