Skip to content

Latest commit

 

History

History
124 lines (106 loc) · 5.14 KB

README.md

File metadata and controls

124 lines (106 loc) · 5.14 KB
Raw

Chemical synthesis calculator

Python package for calculating the masses of substances required for chemical synthesis directly from the reaction string. It includes solutions for all intermediate steps, including chemical formula parsing, molar mass calculation and reaction balancing with different matrix methods.

Prerequisites

Installation

Install from pypi:

pip install chemsynthcalc

After installation, run test to make sure everything works properly:

import chemsynthcalc

chemsynthcalc.run_test()

Documentation

Read the documentation

Example use

Let's say that we need to prepare 3 grams of YBCO by solid-state synthesis from respective carbonates. The reaction string will look something like this (to simplify, let's leave it without oxygen nonstoichiometry):

from chemsynthcalc import ChemicalReaction

reaction_string = "BaCO3 + Y2(CO3)3 + CuCO3 + O2 → YBa2Cu3O7 + CO2"

Now, we can create a chemical reaction object of the ChemicalReaction class, which will be used in the calculation. We need to specify the arguments for our particular case:

reaction = ChemicalReaction(
    reaction = reaction_string, # our reaction string
    target = 0, # index of target compound in the product list
    target_mass = 3, # desired mass of target compound,
    mode = "balance" # mode of coefficients calculations,
)

Now, to perform the automatic calculation, all we need to do is to put:

reaction.print_results(print_rounding_order=4) 
# assuming that we use analytical balances with 4 digit presicion

And we get our output in the console:

initial reaction: BaCO3+Y2(CO3)3+CuCO3+O2→YBa2Cu3O7+CO2
reaction matrix:
[[1. 0. 0. 0. 2. 0.]
 [1. 3. 1. 0. 0. 1.]
 [3. 9. 3. 2. 7. 2.]
 [0. 2. 0. 0. 1. 0.]
 [0. 0. 1. 0. 3. 0.]]
mode: balance
coefficients: [8, 2, 12, 1, 4, 26]
normalized coefficients: [2, 0.5, 3, 0.25, 1, 6.5]
balanced by algorithm: inverse
is balanced: True
final reaction: 8BaCO3+2Y2(CO3)3+12CuCO3+O2→4YBa2Cu3O7+26CO2
final reaction normalized: 2BaCO3+0.5Y2(CO3)3+3CuCO3+0.25O2→YBa2Cu3O7+6.5CO2
target: YBa2Cu3O7
BaCO3: M = 197.3380 g/mol, m = 1.7773 g
Y2(CO3)3: M = 357.8360 g/mol, m = 0.8057 g
CuCO3: M = 123.5540 g/mol, m = 1.6692 g
O2: M = 31.9980 g/mol, m = 0.0360 g
YBa2Cu3O7: M = 666.1970 g/mol, m = 3.0000 g
CO2: M = 44.0090 g/mol, m = 1.2882 g

Now, we've got all the masses ready for our planned synthesis!

Features

  • Formula parsing 
    from chemsynthcalc import ChemicalFormula

print(ChemicalFormula("C2H5OH").parsed_formula)
#{'C': 2.0, 'H': 6.0, 'O': 1.0}
  • Calculation of the molar mass 
    print(ChemicalFormula("C2H5OH").molar_mass)
#46.069
  • Mass, atomic, and oxide percent calculations with mass_percent, atomic_percent and oxide_percent properties of ChemicalFormula.
  • Auto-balancing chemical equations by 4 different matrix methods in "balance" mode: 
    from chemsynthcalc import ChemicalReaction

reaction_string = "K4Fe(CN)6 + KMnO4 + H2SO4 = KHSO4 + Fe2(SO4)3 + MnSO4 + HNO3 + CO2 + H2O"

print(ChemicalReaction(reaction_string, mode="balance").final_reaction)
#"10K4Fe(CN)6+122KMnO4+299H2SO4=162KHSO4+5Fe2(SO4)3+122MnSO4+60HNO3+60CO2+188H2O"
  • Calculation of masses for user-defined coefficients in "force" (calculates regardless of balance) and "check" (checks if reaction is balanced by user-defined coefficients) modes. 
    print(ChemicalReaction("BaCO3+TiO2=BaTiO3", mode="force").masses) #we can drop CO2 product and still get masses in this mode. 
#[0.84623961, 0.34248308, 1.0]
    print(ChemicalReaction("2H2+O2=2H2O", mode="check").coefficients) #we can be sure that reaction is balanced with our coefficients in this mode
#[2, 1, 2]
    Setting the coefficients directly into ChemicalReaction instance: 
    reaction = ChemicalReaction("H2+O2=H2O", mode="check")
reaction.coefficients = [2,1,2]
print(reaction.coefficients)
#[2, 1, 2]
print(reaction.is_balanced)
#True
  • Calculation of coefficients with ChemicalReaction.balance_reaction() method individually by each of 4 different algorithms (inverse, general pseudoinverse, partial pseudoinverse and combinatorial algorithms).
  • Export of results of both ChemicalFormula and ChemicalReaction into .txt file (with .export_to_txt()), into JSON object (with .as_json()) or JSON file (with .export_to_json()).

License

The code is provided under the MIT license.

Contact

If you have any questions, please contact Egor Syrov at [email protected] or create an issue at github https://github.com/Syrov-Egor/chemsynthcalc/issues.