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- W2011354038 abstract "Density functional theory (DFT) calculations with an empirical van der Waals (vdW) correction were performed on a new energetic material (EM), a nitrate ester that was recently synthesized by Chavez et al. [Angew. Chem. Int. Ed. 47, 8307 (2008)]. This EM was shown to have physical properties superior to another nitrate ester, PETN. The equilibrium structure was calculated by vdW‐DFT in excellent agreement with experiment (to within about 0.6% of the equilibrium volume of the unit cell). From the hydrostatic‐compression simulation, the isothermal equation of state and bulk modulus was predicted prior to any known experimental results. In addition, uniaxial compressions were simulated in the <100>, <010>, <001>, <110>, <101>, <011>, and <111> Indirections to examine the anisotropic quality of the constitutive relationships. The calculated physical properties of the nitrate ester at extreme conditions are compared with other important EMs." @default.
- W2011354038 created "2016-06-24" @default.
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- W2011354038 date "2009-01-01" @default.
- W2011354038 modified "2023-10-10" @default.
- W2011354038 title "FIRST-PRINCIPLES STUDIES OF HYDROSTATIC AND UNIAXIAL COMPRESSION OF A NEW ENERGETIC MATERIAL -AN ENERGETIC NITRATE ESTER" @default.
- W2011354038 doi "https://doi.org/10.1063/1.3295179" @default.
- W2011354038 hasPublicationYear "2009" @default.
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