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Reversibility Iteration Method for Understanding Reaction Networks and for Solving Microkinetics in Heterogeneous Catalysis

机译：理解反应网络和解决非均相催化动力学的可逆迭代方法

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摘要

Solving microkinetics of catalytic systems, which bridges microscopic processes and macroscopic reaction rates, is currently vital for understanding catalysis in silica. However, traditional microkinetic solvers possess several drawbacks that make the process slow and unreliable for complicated catalytic systems. In this paper, a new approach, the so-called reversibility iteration method (RIM), is developed to solve microkinetics for catalytic systems. Using the chemical potential notation we previously proposed to simplify the kinetic framework, the catalytic systems can be analytically illustrated to be logically equivalent to the electric circuit, and the reaction rate and coverage can be calculated by updating the values of reversibilities. Compared to the traditional modified Newton iteration method (NIM), our method is not sensitive to the initial guess of the solution and typically requires fewer iteration steps. Moreover, the method does not require arbitrary-precision arithmetic and has a higher probability of successfully solving the system. These features make it similar to 1000 times faster than the modified Newton iteration method for the systems we tested. Moreover, the derived concept and the mathematical framework presented in this work may provide new insight into catalytic reaction networks.
机译：解决催化系统的微观动力学问题，将微观过程和宏观反应速率联系起来，目前对于理解二氧化硅中的催化作用至关重要。但是，传统的微动力学求解器具有几个缺点，这些缺点使该过程缓慢且对于复杂的催化系统不可靠。在本文中，开发了一种新方法，即所谓的可逆性迭代方法（RIM），以解决催化系统的微动力学问题。使用我们先前提出的化学势符号来简化动力学框架，可以在逻辑上等价地将催化体系分析为等效于电路，并且可以通过更新可逆性的值来计算反应速率和覆盖率。与传统的改良牛顿迭代法（NIM）相比，我们的方法对解决方案的初始猜测不敏感，并且通常需要较少的迭代步骤。而且，该方法不需要任意精度的算法，并且具有成功求解系统的较高可能性。对于我们测试的系统，这些功能使其比改良的牛顿迭代法快1000倍。此外，在这项工作中提出的派生概念和数学框架可能为催化反应网络提供新的见解。

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