During the coal mining process, gas explosions pose significant hazards, causing casualties and property losses. In order to develop new types of inhibitors for gas explosions, this paper explores the reaction mechanisms of urea pyrolysis products NH and HNCO inhibiting gas explosions based on density functional theory (DFT), transition state theory, and grand canonical ensemble Monte Carlo method (GCMC). It analyzes the reaction processes and kinetic characteristics of urea pyrolysis products with key radicals and gas molecules involved in explosions from a microscopic dynamic perspective. The results show that urea pyrolysis products exhibit good inhibition effects on active radicals involved in explosion reactions·NH and HNCO show stronger van der Waals forces in electrostatic attraction towards O and H, respectively, and faster rate advantages in reaction rate constants. The lower Gibbs free energy barrier indicates higher reaction activity of pyrolysis products, thereby diluting the concentration of key radicals involved in explosion reactions and effectively inhibiting explosion key elementary reactions (R32, R38, R53, R57, R156, and R170). This study provides new insights into the microscopic inhibition mechanism of urea pyrolysis products on gas explosions, offering a new approach for designing more targeted modified inhibitors, which helps reduce the hazards of gas explosions during coal mining and provides scientific support and technical guidance for safe coal mining production.

中文翻译：

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尿素热解产物抑制瓦斯爆炸的化学反应过程及动态特性

煤炭开采过程中，瓦斯爆炸危害极大，造成人员伤亡和财产损失。为了开发新型瓦斯爆炸抑制剂，本文基于密度泛函理论（DFT）、过渡态理论和大正则系综蒙特卡罗方法（GCMC），探讨了尿素热解产物NH和HNCO抑制瓦斯爆炸的反应机理。 ）。从微观动力学角度分析了尿素热解产物与爆炸涉及的关键自由基和气体分子的反应过程和动力学特征。结果表明，尿素热解产物对参与爆炸反应的活性自由基具有良好的抑制作用·NH和HNCO分别对O和H的静电吸引具有较强的范德华力，在反应速率常数上具有较快的速率优势。较低的吉布斯自由能垒表明热解产物的反应活性较高，从而稀释参与爆炸反应的关键自由基的浓度，有效抑制爆炸关键基元反应（R32、R38、R53、R57、R156和R170）。该研究为尿素热解产物对瓦斯爆炸的微观抑制机理提供了新的见解，为设计更有针对性的改性抑制剂提供了新途径，有助于降低煤矿开采过程中瓦斯爆炸的危害，为安全用煤提供科学支撑和技术指导。采矿生产。