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首页> 外文期刊>Bulletin of the American Physical Society >APS -20th Biennial Conference of the APS Topical Group on Shock Compression of Condensed Matter - Event - The Equation of State of Triamino-Trinitrobenzene from Density Functional Theory Molecular Dynamics
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APS -20th Biennial Conference of the APS Topical Group on Shock Compression of Condensed Matter - Event - The Equation of State of Triamino-Trinitrobenzene from Density Functional Theory Molecular Dynamics

机译：APS凝聚态物质冲击压缩专题组第20届两年一次会议-事件-从密度泛函理论分子动力学看三氨基-三硝基苯的状态方程

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摘要

The U$_{mathrm{S}}$-u$_{mathrm{P}}$ shock Hugoniot has long been the fundamental relationship used to experimentally define the unreacted equations of state of explosives. These experiments are typically performed on porous or composite samples, providing data that is specific to the density of the samples being tested. However, If the crystalline Hugoniot is known, analytical or numerical methods can be used to transform the U$_{mathrm{S}}$-u$_{mathrm{P}}$ relationship to describe the shock response of the porous material. To obtain an accurate crystalline equation of state for TATB, density functional theory based molecular dynamics were used to map out points on the Hugoniot. Since this method provides the pressure, temperature, density, and internal energy at each point on the Hugoniot, a complete equation of state can be constructed. Isotropic, uniaxial, hydrostatic, and isothermal compression of the simulation cell were used to examine TATB under different thermodynamic conditions. A cusp is observed in the Hugoniot that correlates to loss of aromaticity of the molecule. Results of the calculations will be presented and compared to the available experimental data.
机译：U $ _ {mathrm {S}} $-u $ _ {mathrm {P}} $冲击Hugoniot长期以来一直是用来通过实验定义炸药状态方程的基本关系。这些实验通常在多孔或复合样品上进行，提供特定于被测样品密度的数据。但是，如果已知晶体Hugoniot，则可以使用分析或数值方法来转换U $ _ {mathrm {S}} $-u $ _ {mathrm {P}} $关系来描述多孔材料的冲击响应。为了获得TATB的精确晶态方程，基于密度泛函理论的分子动力学被用来绘制Hugoniot上的点。由于此方法提供了Hugoniot上每个点的压力，温度，密度和内部能量，因此可以构建完整的状态方程。使用模拟单元的各向同性，单轴，静液压和等温压缩来检查不同热力学条件下的TATB。在Hugoniot中观察到一个尖点，这与分子的芳香性损失有关。将显示计算结果，并将其与可用的实验数据进行比较。

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