期刊
JOURNAL OF MOLECULAR MODELING
卷 26, 期 2, 页码 -出版社
SPRINGER
DOI: 10.1007/s00894-019-4270-6
关键词
CL-20; TNT cocrystal; THz spectrum; Low-temperature dependence; Molecular dynamics simulations
类别
资金
- National Natural Science Foundation of China [11572270]
Based on the unique advantages of terahertz (THz) spectrum on the detection of energetic cocrystals, the low-temperature dependent THz spectra of CL-20/TNT cocrystal were investigated by using molecular dynamics (MD) simulations from 5 to 296 K, as well as three different crystal faces, (001), (120), and (010). When the temperature decreases below 95 K, we have observed two new peaks for CL-20/TNT cocrystal, at 4.58 and 5.99 THz, respectively. Also, the THz peaks below 1.5 THz gradually disappear under cooling from 296 to 5 K, and they should originate from the lattice thermal vibrations. THz absorption peaks of CL-20/TNT cocrystal reveal frequency shifting, linearly dependent on temperature. Four of them are red shift and other two are blue shift of THz vibrational peaks of CL-20/TNT cocrystal with the temperature increase. The frequency shifts can be attributed to the effects of lattice thermal expansion on inter-/intramolecular vibrational modes as well as their coupling. From the temperature-dependent THz spectra of different crystal faces, we further confirm the response of different kinds of intermolecular interactions on the THz spectrum of CL-20/TNT cocrystal.
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