CHEMical KINetics SimuLATOR (Chemkinlator): A friendly user interface for chemical kinetics simulations

Pub Date : 2020-01-01 DOI:10.15446/rev.colomb.quim.v1n49.83298

Elkin Alejandro Cruz Camacho, Juan Andrés Montoya Arguello, J. A. Ágreda Bastidas

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引用次数: 3

Abstract

CHEMical KINetics SimuLATOR is a Graphical User Interface for the simulation of reaction mechanisms. The interface allows the user to see and change the parameters of a reaction network within a single window. Chemkinlator comes with built-in support for three types of kinetic simulations: Time Series , which computes the concentration of all species in an interval of time in a defined model; Bifurcation diagrams, which are the result of running several Time Series simulations over gradually different kinetic rate constants; and Flow/Temperature time series, which takes into account the effect of flow in the Continuous-flow well-Stirred Tank Reactor , and the effect of temperature on the rates constants according to the Arrhenius equation. In our research group, Chemkinlator has been the primary tool used to test the predictions made by algorithms that analyze homochirality phenomena. Chemkinlator is written in C++14 and Qt, and it uses the Fortran subroutine DLSODE to solve the differential equations associated with the reaction networks. Chemkinlator is open source software under the Apache 2.0 license and can be downloaded freely from https://gitlab.com/homochirality/chemkinlator .

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化学动力学模拟器(Chemkinlator):一个友好的用户界面，用于化学动力学模拟

化学动力学模拟器是一个用于模拟反应机理的图形用户界面。该界面允许用户在单个窗口内查看和更改反应网络的参数。Chemkinlator内置支持三种类型的动力学模拟:时间序列，计算所有物种的浓度在一个定义的模型的时间间隔;分岔图，这是在逐渐不同的动力学速率常数上运行几个时间序列模拟的结果;以及流量/温度时间序列，该时间序列考虑了连续流搅拌釜反应器中流动的影响，以及温度对速率常数的影响(根据Arrhenius方程)。在我们的研究小组中，Chemkinlator一直是用来测试分析同手性现象的算法所做出的预测的主要工具。Chemkinlator是用c++ 14和Qt编写的，它使用Fortran子程序DLSODE来求解与反应网络相关的微分方程。Chemkinlator是Apache 2.0许可下的开源软件，可以从https://gitlab.com/homochirality/chemkinlator免费下载。

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