saprrow / Chemistry3D

Chemistry3D 🧪

1 Getting Start

1.1 Inorganic Part

• Example provided in the inorganic_example.py under the IONIC REACTION section:
  • Initialization: Set up the simulator ChemicalReactionSimulator.
  • Input: Build a reactants dictionary reactants_dict {Name: Moles}.
  • Product Prediction: .simulate_reaction method, returns a dictionary {Name: Moles}.
  • Characterization Calculation: .get_information method, returns a dictionary {Property: Content}.

1.2 Organic Part

• Example provided in the organic_example.py under the ORGANIC REACTION section:
  • Initialization: Set up the simulator OrganicReactionSimulator.
  • Input: Build a reactants dictionary reactants_dict {Name: Mass}.
  • Product Prediction: .simulate_reaction method, returns a dictionary of products {Name: Mass}.
  • Characterization Calculation: .get_information method, returns: a dictionary of product states {Name: State}, a list of dictionaries containing detailed product information [{Property: Content}, ...].

1.3 Program Logic

• Class ChemicalReactionSimulator Ionic Reaction

  • simulate_reaction(input, input_sol_vol): Simulates the process of ionic reactions
    • Database.py: Inorganic information database
      • ChemicalDatabase: Manages a collection of chemical substances
      • ReactionDatabase: Manages a collection of ionic reactions
    • charge_balance(): Determines the charge balance of reactants
    • temperature(): Enthalpy and temperature calculation
  • mix_solutions(products): Calculate color
    • color_dilution(): Calculate the color of substances at different concentrations
    • mix_color(): Mixed solution color
  • ph_calculation(product): Calculate pH
    • ionization_constant(tem): Calculate the ionization constant of water
  • get_information(products): Output all characterization results
    • Contains enthalpy, color, temperature, ph, volume, state
  • reset(): Reset reactant information

• Class OrganicReactionSimulator Organic Reaction

  • simulate_reaction(input): Simulate organic reactions
    • rxn4chemistry package
  • get_info(): Get detailed information about the products
    • get_info_organic(): Web scraping