caa a22 4500 605511276 CHVBK 20210128100650.0 cr unu---uuuuu 210128e20150901xx s 000 0 eng 10.1007/s00894-015-2790-2 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2790-2 Theoretical insights into the structures and mechanical properties of HMX/NQ cocrystal explosives and their complexes, and the influence of molecular ratios on their bonding energies [Elektronische Daten] [Yong-xiang Li, Shu-sen Chen, Fu-de Ren] Molecular dynamics (MD) methods were employed to study the binding energies and mechanical properties of selected crystal planes of 1,3,5,7-tetranitro-1,3,5,7-tetrazacyclooctane (HMX)/nitroguanidine (NQ) cocrystals at different molecular molar ratios. The densities and detonation velocities of the cocrystals at different molar ratios were estimated. The intermolecular interaction and bond dissociation energy (BDE) of the N-NO2 bond in the HMX:NQ (1:1) complex were calculated using the B3LYP, MP2(full) and M06-2X methods with the 6-311++G(d,p) and 6-311++G(2df,2p) basis sets. The results indicated that the HMX/NQ cocrystal prefers cocrystalizing in a 1:1 molar ratio, and the cocrystallization is dominated by the (0 2 0) and (1 0 0) facets. The K, G, and E values of the ratio of 1:1 are smaller than those of the other ratios, and the 1:1 cocrystal has the best ductility. The N-NO2 bond becomes stronger upon the formation of the intermolecular H-bonding interaction and the sensitivity of HMX decreases in the cocrystal. This sensitivity change in the HMX/NQ cocrystal originates not only from the formation of the intermolecular interaction but also from the increment of the BDE of N-NO2 bond in comparison with isolated HMX. The HMX/NQ (1:1) cocrystal exhibits good detonation performance. Reduced density gradient (RDG) reveals the nature of cocrystallization. Analysis of the surface electrostatic potential further confirmed that the sensitivity decreases in complex (or cocrystal) in comparison with that in isolated HMX. Graphical Abstract Binding energies and mechanical properties of HMX/NQ cocrystals in different molecular molar ratios were studied using molecular dynamics methods. The origin of the sensitivity change in the HMX/NQ cocrystal originates from formation of intermolecular interactions and the bond dissociation energy increment of the N-NO2 bond Springer-Verlag Berlin Heidelberg, 2015 HMX/NQ cocrystal nationallicence Molecular dynamics nationallicence Molecular ratios nationallicence Mechanical property nationallicence Bond dissociation energy nationallicence Intermolecular interaction nationallicence Electrostatic potential nationallicence RDG nationallicence Li Yong-xiang School of Materials Science and Engineering, Beijing Institute of Technology, 100081, Beijing, China aut Chen Shu-sen School of Materials Science and Engineering, Beijing Institute of Technology, 100081, Beijing, China aut Ren Fu-de College of Chemical Engineering and Environment, North University of China, 030051, Taiyuan, China aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/9(2015-09-01), 1-12 1610-2940 21:9<1 2015 21 894 https://doi.org/10.1007/s00894-015-2790-2 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2790-2 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Li Yong-xiang School of Materials Science and Engineering, Beijing Institute of Technology, 100081, Beijing, China aut NATIONALLICENCE 700 1- Chen Shu-sen School of Materials Science and Engineering, Beijing Institute of Technology, 100081, Beijing, China aut NATIONALLICENCE 700 1- Ren Fu-de College of Chemical Engineering and Environment, North University of China, 030051, Taiyuan, China aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/9(2015-09-01), 1-12 1610-2940 21:9<1 2015 21 894