Complete Equations of State for Cyclotetramethylene Tetranitramine,Propellants, Explosives, Pyrotechnics

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Complete Equations of State for Cyclotetramethylene Tetranitramine
Propellants, Explosives, Pyrotechnics ( IF 1.7 ) Pub Date : 2021-03-01 , DOI: 10.1002/prep.202000274
Marc J. Cawkwell ₁ , Milovan Zecevic ₁ , Darby J. Luscher ₁ , Kyle J. Ramos ₁

Affiliation

Complete equations of state for the volumetric deformation of the β‐polymorph of cyclotetramethylene tetranitramine (β‐HMX) have been derived from its Helmholtz free energy. Dispersion‐corrected density functional theory calculations were used to compute the dependence of the frequencies of the vibrational normal modes on specific volume. The normal mode frequencies were used directly to generate both a tabular equation of state and an approximate model where the sum over normal mode frequencies is replaced by a set of five Debye models. Both the tabular and Debye model‐based equations of state use the same cold curve, which is parameterized to the isothermal compression data of Yoo and Cynn [C. S. Yoo and H. Cynn, J. Chem. Phys., 1999, 111, 10229]. The two equations of state are applied to the calculation of the thermophysical properties of β‐HMX required for continuum‐level hydrodynamic simulations and are compared in detail.

中文翻译：

环四亚甲基四苯三胺的完整状态方程

环四亚甲基四硝胺（β-HMX）的β-多晶型物的体积变形的完整状态方程是从其亥姆霍兹自由能得出的。使用色散校正的密度泛函理论计算来计算振动法向模态频率对特定体积的依赖性。正常模式频率直接用于生成表格状态方程和近似模型，其中正常模式频率上的总和由一组五个Debye模型代替。基于表格和基于德拜模型的状态方程都使用相同的冷曲线，该冷曲线被参数化为Yoo和Cynn的等温压缩数据[CS Yoo和H. Cynn，J. Chem。物理学，1999年，111，10229]。将这两个状态方程应用于连续液位流体动力学模拟所需的β-HMX的热物理性质的计算，并进行了详细比较。

更新日期：2021-05-04

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