Interactive GUI based program that generates the overall species balance, system of ODEs needed for the solve_ivp and odeint method, and calculates the Jacobian both symbolically and numerically. The resulting code can easily be copied and pasted as is to be integrated with the aforementioned SciPy functions.
Generator for symbolic functions for both full and simple systems
chemsys.py is a Gui based chemical reaction system generator that generates the right hand side (RHS) of a chemical system to be used with the solve_ivp and odeint method, the jacobian, and the overall equations for each reactions and each individual chemical species. It will generate Latex formatted equations for the individual chemical reactions, overall mass balances for each species, and both symbolic and numerical text files for the RHS and jacobian.
pip install chemsys
conda install -c tjczec01 chemsys
This program will generate the Latex forms of each individual reaction and then save them as both a pdf and svg. The string forms of the equations will be saved in a text (txt) file. An example of some inital reactions are given below.
This program will generate the Latex forms of each individual reaction and then save them as both a pdf and svg. The string forms of the equations will be saved in a text (txt) file. An example of some inital reactions are given below.
The right hand side (RHS) of the system of equations will be generated both symbolically and with initial values substituted into their respective places. This is the required system for scipy's solve_ivp and odeint method. This function requires a callable in the form of fun(t, y):
The Jacobian matrix is symbolically generated in order to improve the accuracy and speed of the solvers used in the aforementioned method.
from chemsys.cs import gui, symbolgen
chemical_names, number_of_reactions, Initial_reactions, Equation_list, indvdf, filepath, kvalues, ea_values, r_gas, pdf_path = gui.fullgui()
C_Symbols, K_Vals, EA_Vals, reactants, products, equations, slat, dlat, chem, chemD, chemw, right_hand_side, right_hand_sidef, Jac, Jac_numpy, Jac_math, Jac_Simple, lm, latex_matrix, Jac_symbol, Jac_numpy_symbol, Jac_math_symbol, Jac_simple_symbol, lm_symbol, latex_matrix_symbol, DLatb = symbolgen.fullgen(chemical_names, number_of_reactions, Initial_reactions, Equation_list, indvdf, filepath, kvalues, ea_values, r_gas, chemical_names, pdf_path)
Czechorski, Travis J, "A kinetic and thermodynamic model of ethylene dichloride pyrolysis." (2019). Electronic Theses and Dissertations. Paper 3359. Retrieved from https://ir.library.louisville.edu/etd/3359
By Travis Czechorski under the supervision of Dr. Vance Jaeger.
FAQs
Interactive GUI based program that generates the overall species balance, system of ODEs needed for the solve_ivp and odeint method, and calculates the Jacobian both symbolically and numerically. The resulting code can easily be copied and pasted as is to be integrated with the aforementioned SciPy functions.
We found that chemsys demonstrated a healthy version release cadence and project activity because the last version was released less than a year ago. It has 1 open source maintainer collaborating on the project.
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