Modeling of a chemical reaction involves solving conservation equations describing convection, diffusion, and reaction source for each component species. [1] Ri is the net rate of production of species i by chemical reaction and Si is the rate of creation by addition from the dispersed phase and the user defined source.

化学反应模型 （英语： chemical reaction model）将物理知识转化为数学公式，可用于 化学工程 中实际问题的计算 模拟。 计算机模拟为研究各种条件下的化学过程提供了灵活性。 化学反应 的建模涉及求解描述每个组成成份的 对流 、 扩散 和反应源的守恒方程。 Ri 是组成 i 通过化学反应的净生产率，而 Si 是通过从分散相和给定的来源添加而产生的速率。 Ji 是组成 i 的扩散通量，它是由于浓度梯度而产生的，且在层流和紊流中不同。 在紊流中， 计算流体力学 还考虑了 紊流 扩 …

化學反應模型（英語： chemical reaction model ）將物理知識轉化為數學公式，可用於化學工程中實際問題的計算模擬。計算機模擬為研究各種條件下的化學過程提供了靈活性。

2025年1月28日 · RMG is an automatic chemical reaction mechanism generator that constructs kinetic models composed of elementary chemical reaction steps using a general understanding of how molecules react. Flux diagram for the pyrolysis of 1,3-hexadiene, an example model generated with RMG, showing the net carbon flux at an instant near the end of the simulation.

1970年1月1日 · Several models, such as plant model, economic model, process model, mechanistic model, power-function models, hyperbolic models, reaction-rate model are discussed to explain chemical reactions in different ways. Certain diagnostic parameters are exploited recently to allow discrimination among several rival models.

2024年9月10日 · Elementary reaction kinetic model is derived from detailed chemical reaction mechanisms, where a chemical reaction is broken down into multiple elementary reactions, and the desired results are obtained through sequential calculations. Among them, the one-step chemical reaction models can be regarded as the simplest elementary reaction models.

2020年10月30日 · We show that the special topology of reaction spaces, with central hub molecules involved in multiple reactions, requires a modification of existing compound space ML-concepts.

2013年3月1日 · In chemical reaction engineering, simulations are useful for investigating and optimizing a particular reaction process or system. Modeling chemical reactions helps engineers virtually understand the chemistry, optimal size and design of the system, and how it interacts with other physics that may come into play.

2007年1月1日 · Our aim here is to use chemical reaction modeling as a means to illustrate three relevant and widely applicable ideas. 1 Mathematical models must rely on modeling assumptions and the appropriate-ness of a model depends entirely on the appropriateness of these assump-tions. 2 Complex systems are typically too expensive to simulate in complete ...

Predict the dynamics of chemical reactions by applying the methods of analysis (dimensional analysis, scalings, fixed points and their linear stability) discussed in previous chapters. Explain why oscillatory chemical reactions are possible. Explain how chemical waves may be observed in spatially extended systems.