范德瓦尔斯力
热力学
等温过程
零点能量
范德华方程
密度泛函理论
热的
航程(航空)
流体静力平衡
状态方程
对应态定理
物理
范德瓦尔斯半径
材料科学
量子力学
分子
复合材料
作者
Aaron Landerville,Michael W. Conroy,Mikalai M. Budzevich,Shuguang Deng,C Michael White,Ivan Oleynik
摘要
It is shown that the introduction of zero-point energy and thermal effects to density functional theory with an empirical van der Waals correction results in a significant improvement in the prediction of equilibrium volumes and isothermal equations of state for hydrostatic compressions of energetic materials at nonzero temperatures. This method can be used to predict the thermophysical properties of these materials for a wide range of pressures and temperatures.
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