External electric field reduces the explosive sensitivity: a theoretical investigation into the hydrogen transference ki
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ORIGINAL PAPER
External electric field reduces the explosive sensitivity: a theoretical investigation into the hydrogen transference kinetics of the NH2NO2∙∙∙H2O complex Fu-de Ren 1 & Wen-jing Shi 2 & Duan-lin Cao 1 & Yong-xiang Li 1 & De-hua Zhang 3 & Xian-feng Wang 3 & Zhao-yang Shi 3 Received: 24 September 2020 / Accepted: 8 November 2020 # Springer-Verlag GmbH Germany, part of Springer Nature 2020
Abstract Controlling the selectivity of detonation initiation reaction to reduce the explosive sensitivity has been a Holy Grail in the field of energetic materials. The effects of the external electric fields on the homolysis of the N−NO2 bond and initiation reaction dynamics of NH2NO2∙∙∙H2O (i.e., intermolecular and 1,3-intramolecular hydrogen transfers) were investigated at the MP2/6311++G(2d,p) and CCSD/6-311++G(2d,p)//MP2/6-311++G(2d,p) levels. The results show that the N−NO2 bond is not the “trigger linkage.” The notable transiliences of the activation energy of the intermolecular hydrogen transfer are found with the field strength of − 0.012 a.u. along the −x-direction, leading to the conversion of the main reaction between the intermolecular and 1,3-intramolecular hydrogen transference. The activation energies of two kinds of the hydrogen transferences are increased under the external electric fields along the −y-direction. In particular, due to the conversion of the main reaction, the activation energies of the overall reaction are increased significantly along the −x-direction, leading to the significant reduced explosive sensitivities. Therefore, by controlling the field strengths and orientations between the “reaction axis” and external electric field along the yand x-directions, the selectivity of the initiation reaction could be controlled and the explosive sensitivity could be reduced. Employing AIM (atoms in molecules) and surface electrostatic potentials, the origin of the control of reaction selectivity and the reduction of sensitivity is revealed. This work is of great significance to the improvement of the technology that the external electric fields are added safely into the energetic material system to enhance the explosive performance. Keywords External electric field . Explosive sensitivity . Hydrogen transference . Selectivity of reaction . Surface electrostatic potential
Introduction Electrical energy can be converted into chemical energy, and thus the activation of chemical bond could be initiated and the reaction could occur easily and be speeded up in the presence of the external electric fields [1, 2]. For a long time, a highly ingrained concept has been arbitrarily rooted that for the
* Fu-de Ren [email protected] 1
School of Chemical Engineering and Technology, North University of China, Taiyuan 030051, China
2
Second Hospital of Shanxi Medical University, Taiyuan 030053, China
3
Shanxi North Jindong Chemical Industries Co., Ltd, Yangquan 045000, China
explosive, under the external electric field, the homolysis of the trigger bond happens easily and ring or cage tends to be ope
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