Ab initio equation of state of an organic molecular crystal: 1,1-Diamino-2,2-dinitroethylene

Zerilli  FJ; Kuklja  MM

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Ab initio equation of state of an organic molecular crystal: 1,1-Diamino-2,2-dinitroethylene

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A complete equation of state for the molecular crystal 1,1-diamino-2,2-dinitroethylene has been calculated from first principles for temperatures between 0 and 400 K, and for specific volumes from 61 to 83 cm(3)/mol, corresponding to relative volumes from 0.78 to 1.06. The calculated 300 K isotherm agrees very well with the experimentally measured pressure-volume relation reported by Peiris et al. (Peiris, S. M.; Wong, C. P.; Zerilli, F. J. J. Chem. Phys. 2004, 120, 8060). The volumetric thermal expansion coefficient is calculated to be 140 ppm/K at 300 K and atmospheric pressure and varies considerably with specific volume as well as temperature. The GrUneisen parameter varies significantly with temperature, but its variation with specific volume is small. The calculated specific heat (160 J/mol/K at 300 K and atmospheric pressure) has only a very small dependence on specific volume.

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2007年第9期|1721-1725|共5页
作者
Zerilli FJ; Kuklja MM;
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作者单位

USN, Ctr Surface Warfare, Res & Technol Dept, Indian Head, MD 20640 USA;

Natl Sci Fdn, Div Mat Res, Arlington, VA 22230 USA;

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原文格式 PDF
正文语种英语
中图分类物理化学（理论化学）、化学物理学;
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COMPRESSION; ISOTHERM;

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Ab initio equation of state of an organic molecular crystal: 1,1-Diamino-2,2-dinitroethylene

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