Energetic materials have been widely investigated experimentally and theoretically for decades, but there are still many unanswered questions concerning their thermal decomposition mechanisms that ...

Thermal decomposition of energetic materials using TG-FTIR and TG-MS: a state-of-the-art review

Thermal Stability Assessment of Peptide Coupling Reagents Commonly Used in Pharmaceutical Manufacturing

Recent research has indicated that fluorescent probes have tremendous potential for the selective detection of chemical and biological species. Over the past decade, researchers have proposed a series of fluorescence‐based sensing mechanisms of such probes by the calculation of their electronic excited states. Investigations of sensing mechanisms have been based on deep insights into the interactions between probe molecules and their target species, as well as their fluorescence properties. Advances in calculation methods, modeling software, and computational power have enabled researchers to use excited‐state theoretical calculations to reproduce experimental fluorescence phenomena and then provide molecular‐level explanations thereof. In this advanced review, we describe the evolution of theoretical studies on excited‐state sensing mechanisms for fluorescent probes that respond to target species. Focusing on calculation methods that facilitate investigation of the photophysical properties and excited‐state dynamics of probes, we emphasize sensing mechanisms mainly reported by our group. Most of these studies have been supported by theoretical predictions based on time‐dependent density functional theory. For this most popular excited‐state calculation method, vertical excitation energy, excited‐state geometrical optimization and a scan of the excited‐state potential energy surface should be noted in the calculation of electronic and molecular differences between the excited‐state probe and its reaction product with the target analyte. These state‐of‐the‐art calculations are of great importance for unraveling details of fluorescence‐based sensing mechanisms, including photochemical reactions (such as twist intramolecular charge transfer and excited‐state proton transfer) and excited‐state electronic processes (such as intramolecular charge transfer and photoinduced electron transfer). These studies have generated new and inspirational mechanistic proposals and have provided a systematic approach for the development of efficient fluorescent sensors. WIREs Comput Mol Sci 2018, 8:e1351. doi: 10.1002/wcms.1351

The sensing mechanism studies of the fluorescent probes with electronically excited state calculations

Preparation, characterization and thermal risk evaluation of dihydroxylammonium 5, 5'-bistetrazole-1, 1'-diolate based polymer bonded explosive.

This review paper covers the forensic-relevant literature for the analysis and detection of explosives and explosives residues from 2016-2019 as a part of the 19th Interpol International Forensic Science Managers Symposium. The review papers are also available at the Interpol website at: https://www.interpol.int/Resources/Documents#Publications.

Interpol review of detection and characterization of explosives and explosives residues 2016-2019

A single molecular fluorescent probe for selective and sensitive detection of nitroaromatic explosives: A new strategy for the mask-free discrimination of TNT and TNP within same sample

Thermal decomposition study of dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate (TKX-50) was investigated by using TG–DTG and TG-IR-MS and found that N2, N2O, NH3 and H2O were the main products during the decomposition process. The kinetic parameters (Ea = 138.96 kJ mol−1 and A = 1012.93 s−1) for thermal decomposition reaction of TKX-50 were obtained from DSC profile by differential method and integral method, and the nonisothermal kinetic equation of the exothermic process was $${\text{d}}\alpha /{\text{d}}T = (10^{12.93} /\beta )3(1 - \alpha )[ - \ln (1 - \alpha )]^{2/3} \exp ( - 1.6713 \times 10^{4} /T),$$
 suggesting that the main exothermic decomposition reaction mechanism of TKX-50 was classified as Avrami–Erofeev equation. In addition, the theoretical detonation velocity (D = 8804 m/s) of TKX-50 at 298.15 K was calculated by a simple method. Finally, the safety parameters of TKX-50 (25 kg) including time to maximum rate under adiabatic conditions and self-accelerating decomposition temperature were calculated to be 142.12 and 129.01 °C by using AKTS software.

Thermolysis, nonisothermal decomposition kinetics, calculated detonation velocity and safety assessment of dihydroxylammonium 5, 5′-bistetrazole-1, 1′-diolate

The thermal decomposition behaviors of 2,4,6-Trinitrotoluene (TNT) and 1-methoxy-2,4-dinitro-benzene (DNAN) were studied by using a NETSCH company accelerating rate calorimetry. Hazard indicators such as onset temperature, adiabatic temperature rise, initial self-heat temperature, maximum self-heating rate, and time-to-maximum temperature rise rate have been determined directly. The kinetic parameters, such as the activation energy (E
 a) and the pre-exponential factor (A) were studied from the measured self-heating rate data by assuming order reaction.

Thermal hazard assessment of TNT and DNAN under adiabatic condition by using accelerating rate calorimeter (ARC)

The invention relates to a method for target detection on ONOO- in mitochondria by using carbon quantum dots, and belongs to the field of biosensors and ion recognition. The fluorescence intensity of a carbon quantum dot (C-dots-TPP) fluorescence probe with ONOO- at 575nm can be remarkably degraded because of photonic induction electron transfer. The lowest detection limit of the carbon quantum dot fluorescence probe provided by the invention on ONOO- in a buffer solution with the pH value of 7.4 is up to 13.5nM. The carbon quantum dot fluorescence probe provided by the invention is simple in synthesis method, good in biocompatibility, small in cytotoxicity, high in detection sensitivity, rapid in detection and stable in signal, and possibility is provided for clinical detection on ONOO- in the mitochondria.

Method for target detection on ONOO- in mitochondria by using carbon quantum dots

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A single molecular fluorescent probe for selective and sensitive detection of nitroaromatic explosives: A new strategy for the mask-free discrimination of TNT and TNP within same sample

Thermolysis, nonisothermal decomposition kinetics, calculated detonation velocity and safety assessment of dihydroxylammonium 5, 5′-bistetrazole-1, 1′-diolate

Thermal hazard assessment of TNT and DNAN under adiabatic condition by using accelerating rate calorimeter (ARC)

Method for target detection on ONOO- in mitochondria by using carbon quantum dots