Low-temperature dependence on the THz spectrum of CL-20/TNT energetic cocrystal by molecular dynamics simulations

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)...

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Bibliographic Details
Published in:Journal of molecular modeling 2020-01, Vol.26 (2), p.25-25, Article 25
Main Authors: Shi, Lu, Duan, Xiao-Hui, Zhu, Li-Guo, Pei, Chong-Hua
Format: Article
Language:English
Subjects:
Blue shift
Characterization and Evaluation of Materials
Chemistry
Chemistry and Materials Science
Computer Appl. in Life Sciences
Computer Applications in Chemistry
Coupling (molecular)
Doppler effect
Lattice vibration
Low temperature
Molecular dynamics
Molecular Medicine
Original Paper
Red shift
Temperature dependence
Theoretical and Computational Chemistry
Thermal expansion
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Summary: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. Graphical abstract The intermolecular interactions and peak positions of THz spectra of CL-20/TNT cocrystal in the range of 0–6 THz versus temperature
ISSN:1610-2940
0948-5023
DOI:10.1007/s00894-019-4270-6