论文标题
反应：通过求解离散的随机主方程来对电磁场诱导化学反应的效果进行建模的工具
EMReact: A Tool for Modelling Electromagnetic Field Induced Effects in Chemical Reactions by Solving the Discrete Stochastic Master Equation
论文作者
论文摘要
电磁场（EMF）的影响已广泛争论，以争论其在化学反应中的作用。反应通常花费数小时或几天才能完成，并且已证明使用EMF辐射发生了一千倍。这项工作开发了一种形式主义和计算机程序，以评估和量化化学反应中的EMF效应。该程序中采用的主方程解决了EMF下反应的内部能量，同时包括碰撞效应。通过接近EMF的过渡能，使多光子的吸收和发射成为可能，并受系统的介电特性的影响。在不同的EMF强度下模拟了二甲基磺胺氧化二甲基氯化物。结果表明，EMF吸收与分子中能量的碰撞重新分布密切相关。 EMF效应可以解释为热力学平衡的变化。在这种非平衡能量分布下，“温度”不是定义系统状态的可靠数量。
The effects of electromagnetic fields (EMF) have been widely debated concerning their role in chemical reactions. Reactions usually took hours or days to complete, and have been shown to happen a thousand times faster using EMF radiations. This work develops a formalism and a computer program to evaluate and quantify the EMF effects in chemical reactions. The master equation employed in this program solves the internal energy of the reaction under EMFs while including collisional effects. Multiphoton absorption and emission are made possible with the transitioning energy close to the EMF and are influenced by the dielectric properties of the system. Dimethyl Sulfoxide and Benzyl Chloride are simulated under different EMF intensities. The results show that EMF absorption is closely related to the collisional redistribution of energy in molecules. The EMF effect can be interpreted as a shift of the thermodynamic equilibrium. Under such nonequilibrium energy distribution, the "temperature" is not a reliable quantity for defining the state of the system.
