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The high-efficiency ball milling treatment technology primarily combines the excitation of oxidation processes with high-speed physical collisions, thereby promoting the reaction processes and enhancing the degradation effectiveness of materials. This technology has gained widespread attention in recent years for its application in the degradation of organic solid chemical pollutants. In this study, quantum chemical density functional theory (DFT) was employed to first analyze the impact of electron addition and subtraction on molecular chemical bonds. The molecular energies of the target pollutants and their possible intermediates were then calculated, and the theoretical energies required for the degradation pathways of the target organic compounds under oxidative-enhanced ball milling were computed. This further validated the accuracy of the ball milling experimental results. The theoretical energy required for the complete mineralization of solid organic chemicals through ball milling degradation was calculated, with values of 16,730.74 kJ/mol for lindane, 20,162.46 kJ/mol for tetrabromobisphenol A, 10,628.04 kJ/mol for sulfamethoxazole, and 4867.99 kJ/mol for trimethoprim. By combining different ball milling experimental conditions, the theoretical reaction time required for the complete mineralization of the target organic chemicals can be calculated. The comparison of theoretical calculations with the experimental results provides new insights into the ball milling degradation process and degradation pathways of the target pollutants. Full article

Although known since antiquity, mechanochemistry has remained dormant for centuries. Nowadays, mechanochemistry is a flourishing research field at the simultaneous stages of gathering data and (often astonishing) observations, and scientific argumentation toward their analysis, for which the combination of interdisciplinary expertise is necessary. Mechanochemistry’s implementation as a synthetic method is constantly increasing, although it remains far from being fully exploited, or understood on the basis of fundamental principles. This review starts by describing many remarkable advantages of mechanochemical reactions, simplifying and “greening” chemistry in solutions. This description is followed by an overview of the current main weaknesses to be addressed in the near future toward the systematic study of its energetics and chemical mechanisms. This review finishes by describing recent breakthrough experimental advances, such as in situ kinetics monitoring using synchrotron X-ray powder diffraction and Raman spectroscopy, plus equally significant computational chemistry approaches, such as quantum mechanochemistry, used for the understanding of covalent or hydrogen bond ruptures in biomolecules or mechanophores in polymers at the single-molecule level. Combined with new technologies to control temperature and pressure in ball mills, these appealing new methods are promising tools for establishing the fundamental knowledge necessary for the understanding of mechanochemical reactivity and mechanisms. Full article