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KiThe

This is a package of structures, functions and databases useful for such areas as chemical thermodynamics, chemical kinetics, as well as modeling of chemical reactors, combustion, processes in shock tubes and rocket engines, propulsion.

Content

• Usage
• Testing
• Contributing
• To do

Usage

• parse reaction equations into a list of substances

use KiThe::reaction_analyzer::ReactionAnalyzer;
let mut ReactionAnalyzer_instance = ReactionAnalyzer::new();
let reactions_: Vec<&str> = vec!["A=B", "B->A + 3C", "2B+A=D"];
let reaction = reactions_.iter().map(|s| s.to_string()).collect();
ReactionAnalyzer_instance.reactions = reaction;
ReactionAnalyzer_instance.search_substances();
println!("substances: {:?}", ReactionAnalyzer_instance.substances);

• parse reaction equations into a stoichiometric matrix, matrix of coefficients of direct reactions and matrix of coefficients of reverse reactions, matrix of degrees of concentration for the kinetic function,

use KiThe::reaction_analyzer::ReactionAnalyzer;
let mut ReactionAnalyzer_instance = ReactionAnalyzer::new();
let reactions_: Vec<&str> = vec!["A=B", "B->A + 3C", "2B+A=D"];
let reaction = reactions_.iter().map(|s| s.to_string()).collect();
ReactionAnalyzer_instance.reactions = reaction;
ReactionAnalyzer_instance.search_substances();
ReactionAnalyzer_instance.analyse_reactions();
println!("substances: {:?}", ReactionAnalyzer_instance.substances);
println!("{:?}", ReactionAnalyzer_instance);

• crate is equipped with a libraries of kinetic parameters of chemical reactions obtained as a result of parsing publicly available databases, so you can view all libraries and all reactions in every library of kinetic DB, search reactions by substances and so on. Most important methods below

let mut kin_instance = KineticData::new();
// collecting reaction data for library name lib
kin_instance.open_json_files(lib);
// veiew all reactions in library
kin_instance.print_all_reactions();
// returns reaction ID and reaction data (parsed from json) for given reaction equation
kin_instance.search_reaction_by_equation(equation)
// search reactions by substances 
kin_instance.search_reaction_by_reagents_and_products(reagents)

• The module is automatic chemical mechanism constructor and takes as input the name of the library and the vector of substances and then produces the following data:

1. all reactions of starting substances with each other, and all reactions of all their possible products with each other and with original substances.
2. HashMap with kinetic data of all found reactions

    let mut mech_search = Mechanism_search::new(
            vec!["O".to_string(), "NH3".to_string(), "NO".to_string()],
            "NUIG".to_string(),
            Vec::new(),
            Vec::new(),
            Vec::new(),
        );

        let (mechanism, reactants, vec_of_reactions) = mech_search.mechfinder_api();

• Calculation of atomic composition and molar mass

use KiThe::molmass::calculate_molar_mass;
let formula = "C6H8O6";
let (molar_mass, element_composition) = calculate_molar_mass(formula.to_string()); 
println!("Element counts: {:?}", element_composition);
println!("Molar mass: {:?} g/mol", molar_mass);
use KiThe::molmass::parse_formula;
let formula = "Na(NO3)2".to_string();
let atomic_composition = parse_formula(formula);
println!("{:?}", atomic_composition);

Testing

Our project is covered by tests and you can run them by standard command

cargo test

Contributing

If you have any questions, comments or want to contribute, please feel free to contact us at https://github.com/

To do

• Add libraries of chemical reactions with appropriate methods for processing, searching, and retrieving data.
• Add libraries of chemical substances...
• Add numerical methods (may be cpp open source...)