concvar: A computer program for simulation of concentration variation of complex chemical reactions



Latest version:1.0 (Release date: 2022-Jan-20  Last update: 2022-May-16)

Developer

Dr. Tian Lu (Contact: sobereva[at]sina.com. Beijing Kein Research Center for Natural Sciences, China)

If you encountered any difficulty in using concvar, or you have found bug, or you have any suggestion on improving concvar, please feel free to contact me!

Citation

If concvar is utilized in your work, the following paper should be cited in your article:

Tian Lu, Concvar: A computer program for simulating concentration variation of complex chemical reactions, ChemRxiv (2022) DOI: 10.26434/chemrxiv-2022-r6rh8-v2

Download

Manual: concvar_manual_1.0.pdf. Introduction of background theory, input file and many examples can be found in the manual.

Executable file: concvar_1.0.zip (including executable files of Windows and Linux platforms)

Introduction of concvar

What is concvar?

concvar is a program aiming at studying variation of concentration of various chemical substances over reaction time by numerically solving reaction kinetics equations. Linking relationship between substances and free energies of all minima and transition states in energy profile are needed as input. concvar is significant for both practical research and physical chemistry teaching.

A complex chemical reaction consists of multiple elementary reactions, and there are multiple minima on potential energy surface, which correspond to various chemical substances. It is not only theoretical interesting, but also of great practical significance, to investigate how concentration of various minima change over reaction time. For example, in the following energy profile, there are two reaction paths from the reactant, which finally lead to two different products, which one is the major product at a given reaction condition? This is an important and frequently encountered problem in practice research, however the answer is not obvious. If one numerically simulates the change in concentration over time via concvar program, the results will be clear.

In concvar you can easily and flexibly define energy profile and status of a complex reaction. For example, as can be seen in the following map, the initial concentration of reactant is set to be 1.0 M, the concentration of adding molecule is fixed to be 0.3 M, and consumption rate of leaving molecule is set to be maximally 0.0001 M/s.

The concentration variation is outputted by concvar to a plain text file, you can then easily use e.g. Origin to plot variation curves. The following map corresponds to time-dependent concentrations produced by simulation of above reaction.

Features of concvar

Update History

2022-Jan-20: Initial release.