chemsys 1.0.49

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.

Chemical System Generator

Generator for symbolic functions for both full and simple systems

• Symbolic Generator

Symbol Generator

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.

Installation

pip install chemsys

conda install -c tjczec01 chemsys

1. Chemical reactions

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.

• Symbolic Generator

2. Overall reactions for each chemical species

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.

• Symbolic Generator

3. Right Hand Side

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):

• Symbolic Generator

4. Jacobian

The Jacobian matrix is symbolically generated in order to improve the accuracy and speed of the solvers used in the aforementioned method.

• Symbolic Generator

5. Use

5.1 Generate all necessary lists and values as follows.

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()

5.2 Calculate the jacobian and all other desired functions as follows.

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)

6.1 References

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.