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.
Highlights
IntroductionChemists study reaction mechanisms ( called reaction networks [1, 2]), using mathematical tools to solve, quantitatively or qualitatively, the differential equations associated with those networks
Chemists study reaction mechanisms, using mathematical tools to solve, quantitatively or qualitatively, the differential equations associated with those networks
Chemkinlator interface is divided into three different regions, see Figure 1: a menu bar at the top, a column at the left, and a region at the right with the results of a simulation
Summary
Chemists study reaction mechanisms ( called reaction networks [1, 2]), using mathematical tools to solve, quantitatively or qualitatively, the differential equations associated with those networks. Not a general solution, is to simulate the chemical network of interest under particular conditions. This means to solve, numerically, the differential equations associated with the network [7]. The good thing about exhaustive search is that, in most of the cases, it finds solutions This is an option when no other mathematical tools can be used to know the behavior of a model. Notice that simulations are one way to test the results and predictions found with the qualitative tools of mathematics
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