DFT-Spectroscopy Integrated Identification Method on Unknown Terrorist Chemical Mixtures by Incorporating Experimental and Theoretical GC-MS, NMR, IR, and DFT-NMR/IR Data.

In the event of a chemical attack, the rapid identification of unknown chemical agents is critical for an effective emergency response and treatment of victims. However, identifying unknown compounds is difficult, particularly when relying on traditional methods such as gas and liquid chromatography-mass spectrometry (GC-MS, LC-MS). In this study, we developed a density functional theory and spectroscopy integrated identification method (D-SIIM) for the possible detection of unknown or unidentified terrorist materials, specifically chemical warfare agents (CWAs). The D-SIIM uses a combination of GC-MS, nuclear magnetic resonance (NMR) spectroscopy, infrared (IR) spectroscopy, and quantum chemical calculation-based NMR/IR predictions to identify potential CWA candidates based on their chemical signatures. Using D-SIIM, we successfully verified the presence of blister and nerve agent simulants in samples by excluding other compounds (ethyl propyl sulfide and methylphosphonic acid), which were predicted to be candidates with high probability by GC-MS. The findings of this study demonstrate that the D-SIIM can detect substances that are likely present in CWA mixtures and can be used to identify unknown terrorist chemicals.

Decomposition of the Simulant 2-Chloroethyl Ethyl Sulfide Blister Agent under Ambient Conditions Using Metal-Organic Frameworks.

Metal organic frameworks (MOFs) have been suggested as promising materials for application in the degradation of chemical warfare agents, with the majority of studies to date focusing on nerve agents. One of the most prominent MOFs used in the detoxification of nerve agents is UiO-66, which is of interest as a future nerve agent decontaminant. However, blister agents, which constitute one of the most toxic and highly reactive categories of chemical agents, are yet to be examined as gas-phase decontamination targets using MOF structures. In this study, a novel type of UiO-66 with a smaller particle size, namely, UiO-66S, was used as a decontaminant for the blister agent simulant, 2-chloroethyl ethyl sulfide (2-CEES). The gas-phase chemical adsorption and decomposition of 2-CEES were demonstrated for the first time, with an estimated t1/2 of 1.34 h. This value is the highest reported value for an MOF in gas-phase reaction conditions. The obtained nontoxic degradation products were identified, and the reaction mechanism was studied using density functional theory calculations. Furthermore, the synthesized UiO-66S catalyst also exhibits superior catalytic ability toward nerve agent simulants (diisopropyl fluorophosphate).The results of the study provide a firm basis for the use of UiO-66S as a future decontaminant for both nerve and blister agents.

Comparison of physical function according to the lumbar movement method of stabilizing a patient with chronic low back pain.

[Purpose] The purpose of this study was to examine the changes caused by lumbar stabilization exercises in chronic low back pain patients. [Subjects and Methods] Swiss ball exercise regimen group and sling exercise regimen group exercised for 30 minutes a day, 5 days a week, for 12 weeks. The control group was to continue performing their usual daily living activities. [Results] We obtained significant results in both the Swiss ball and sling exercise groups, but not in the control group. The best effect was obtained in the sling exercise group. [Conclusion] The Oswestry Low Back Pain Disability Index and visual pain scale scores of the patients with low back pain decreased in both the Swiss ball exercise group and the sling exercise group, and these patients experienced an increase in waist isometric muscular strength after 12 weeks of exercise compared with those doing no exercise (the control group).