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高能量密度材料的建模和模拟方面的进展

Hong-Wei Xi¹, S Prabu Dev², Kok Hwa Lim³

¹Singapore Institute of Technology, 10 Dover Drive, Singapore, 138683, Singapore. HongWei.Xi@singaporetech.edu.sg.

Journal of molecular modeling

|March 17, 2025

概括

计算机建模和模拟 (M&S) 准确地预测能量材料的特性,如密度和爆炸性能. 这种方法提高了安全性,并通过在材料开发过程中最大限度地减少危险的实验测试来降低成本.

科学领域:

计算化学的计算化学
材料科学材料科学材料科学
化学工程是化学工程的重要组成部分.

背景情况:

建模和模拟 (M&S) 对于预测能量材料特性和指导新材料设计日益至关重要.
现在先进的技术可以从第一原理预测晶体结构和密度,区分多态体并提高精度.
M&S有效地选潜在的能量材料,减少了对危险实验的需求,降低了开发成本.

研究的目的:

详细介绍计算方法的应用,用于预测能量材料的特性.
突出M&S在提高能量材料研究中的安全性和效率方面的作用.
为了证明第一原则模拟对晶体结构和密度的预测能力.

主要方法:

密度函数理论 (DFT) B3LYP使用高斯式16进行分子优化和QM密度预测.
VASP 6用于结晶结构和密度的确定.
在高斯16的G2和CBS-Q级别用于形成热量的计算;在爆炸性质方面使用EXPLO5TM.

主要成果:

通过晶体尺度模拟精确预测能量物质密度.
对于已知有能量材料的爆炸压力和速度的可靠计算.
根据预测的特性,对新设计的高能材料进行有效的选.

结论:

通过减少实验频率,M&S显著提高了能量材料开发中的安全性.
计算方法为广泛的实验测试提供了具有成本效益和安全性的替代方案.
使用高斯,VASP和EXPLO5TM的综合方法为能量材料研究提供了一个全面的工具.

关键词:

晶体密度的密度晶体密度引爆属性引爆属性引爆属性能量物质是一种能量物质.形成的热量是形成的热量.建模和模拟的模型和模拟.安全的安全的安全的安全的安全.

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