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Emerging Trends in Bioremediation of Explosive Industry Wastewater
Published in Y.V. Nancharaiah, Vayalam P. Venugopalan, Microbial Biofilms in Bioremediation and Wastewater Treatment, 2019
S. Mary Celin, Anchita Kalsi, Pallavi Bhanot, Ila Chauhan, Pritam Sangwan
Hexanitrostilbene (HNS) is an important heat resistant explosive, used in military and aerospace fields. Waste water that emanates during the synthesis and purification of HNS has high chemical oxygen demand (COD) and chromaticity. Composition of the wastewater includes pyridine and its derivatives, as well as some nitroaromatic compounds (NACs) that are acutely toxic and mutagenic. This waste water on treatment by an integrated anaerobic-aerobic bioreactor system with immobilized bacteria resulted in complete removal of nitroaromatic compounds like nitrobenzene and dinitrobenzene and up to 80% mineralization of pyridine. Pseudomonas species from anaerobic filter was found to play a major role in degrading aromatic compounds, while pyridine was mainly removed by the order Rhizobiales sp. in biological aerated filter (Liu et al. 2012).
Thermal Decomposition Mechanism of Nitroglycerin by ReaxFF Reactive Molecular Dynamics Simulations
Published in Combustion Science and Technology, 2021
Tao Zeng, Rongjie Yang, Jianmin Li, Weiqiang Tang, Dinghua Li
It is difficult to understand the explosion process in detail and depth because of the extreme conditions of the temperature and the complexity of reactions. Reactive force field ReaxFF developed by van Duin (Duin et al. 2001) with molecular dynamics (MD) can be employed to investigate the thermal decomposition of the energy materials in a large scale and effective way. The thermal decomposition of typical energy materials, such as nitromethane (NM) (Guo, Cheng, Zhang 2012; Si-Ping et al. 2011), trinitrotoluene (TNT) (David et al. 2014), cyclotrimethylenetrinitramine (RDX) (Alejandro et al. 2005), CL-20 (Wang et al. 2018a), triacetone triperoxide (TATP) (Duin et al. 2005), 2,2,4,4,6,6-Hexanitrostilbene (HNS) (Chen et al. 2018) have been investigated with this method. To better describe the density and structure of the energy materials, ReaxFF-lg (Lianchi et al. 2011) is proposed by adding the description of Van der Waals forces based on ReaxFF force field. Guo et al. (Guo et al. 2014) carried out the reactive molecular dynamics simulations to study how a TNT/CL-20 cocrystal might affect the sensitivity using ReaxFF-lg. They found that comparing with the pure crystal of CL-20, the cocrystal is much less sensitive. Wang et al. (Wang et al. 2018) investigated thermal decomposition mechanism of CL-20 at various temperatures using ReaxFF-lg. The results show that the initial reaction path of thermal decomposition of CL-20 is N-NO2 cleavage to form NO2, followed by C-N cleavage, leading to the destruction of the cage structure. Rom et al. (Rom et al. 2011) used ReaxFF-lg to investigate the initial reaction path of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) and determine the lifetimes and frequencies of the elementary reactions by tracking the chemical reaction path.