(window.webpackJsonp=window.webpackJsonp||[]).push([[2663],{3071:function(t,s,a){"use strict";a.r(s);var n=a(31),r=Object(n.a)({},(function(){var t=this,s=t.$createElement,a=t._self._c||s;return a("ContentSlotsDistributor",{attrs:{"slot-key":t.$parent.slotKey}},[a("h1",{attrs:{id:"chempy-python-package"}},[a("a",{staticClass:"header-anchor",attrs:{href:"#chempy-python-package"}},[t._v("#")]),t._v(" ChemPy - python package")]),t._v(" "),a("p",[t._v("ChemPy is a python package designed mainly to solve and address problems in physical, analytical and inorganic Chemistry. It is a free, open-source Python toolkit for chemistry, chemical engineering, and materials science applications.")]),t._v(" "),a("h2",{attrs:{id:"parsing-formulae"}},[a("a",{staticClass:"header-anchor",attrs:{href:"#parsing-formulae"}},[t._v("#")]),t._v(" Parsing formulae")]),t._v(" "),a("div",{staticClass:"language-py extra-class"},[a("pre",{pre:!0,attrs:{class:"language-py"}},[a("code",[a("span",{pre:!0,attrs:{class:"token keyword"}},[t._v("from")]),t._v(" chempy "),a("span",{pre:!0,attrs:{class:"token keyword"}},[t._v("import")]),t._v(" Substance\nferricyanide "),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("=")]),t._v(" Substance"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(".")]),t._v("from_formula"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("(")]),a("span",{pre:!0,attrs:{class:"token string"}},[t._v("'Fe(CN)6-3'")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(")")]),t._v("\nferricyanide"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(".")]),t._v("composition "),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("==")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("{")]),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("0")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(":")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("-")]),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("3")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(",")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("26")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(":")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("1")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(",")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("6")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(":")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("6")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(",")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("7")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(":")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("6")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("}")]),t._v("\n"),a("span",{pre:!0,attrs:{class:"token boolean"}},[t._v("True")]),t._v("\n"),a("span",{pre:!0,attrs:{class:"token keyword"}},[t._v("print")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("(")]),t._v("ferricyanide"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(".")]),t._v("unicode_name"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(")")]),t._v("\nFe"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("(")]),t._v("CN"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(")")]),t._v("₆³⁻\n "),a("span",{pre:!0,attrs:{class:"token keyword"}},[t._v("print")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("(")]),t._v("ferricyanide"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(".")]),t._v("latex_name "),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("+")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token string"}},[t._v('", "')]),t._v(" "),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("+")]),t._v(" ferricyanide"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(".")]),t._v("html_name"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(")")]),t._v("\nFe"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("(")]),t._v("CN"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(")")]),t._v("_"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("{")]),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("6")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("}")]),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("^")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("{")]),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("3")]),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("-")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("}")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(",")]),t._v(" Fe"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("(")]),t._v("CN"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(")")]),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("<")]),t._v("sub"),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v(">")]),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("6")]),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("<")]),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("/")]),t._v("sub"),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v(">")]),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("<")]),t._v("sup"),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v(">")]),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("3")]),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("-")]),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("<")]),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("/")]),t._v("sup"),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v(">")]),t._v("\n "),a("span",{pre:!0,attrs:{class:"token keyword"}},[t._v("print")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("(")]),a("span",{pre:!0,attrs:{class:"token string"}},[t._v("'%.3f'")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("%")]),t._v(" ferricyanide"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(".")]),t._v("mass"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(")")]),t._v("\n"),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("211.955")]),t._v("\n\n")])])]),a("p",[t._v("In composition, the atomic numbers (and 0 for charge) is used as keys and the count of each kind became respective value.")]),t._v(" "),a("h2",{attrs:{id:"balancing-stoichiometry-of-a-chemical-reaction"}},[a("a",{staticClass:"header-anchor",attrs:{href:"#balancing-stoichiometry-of-a-chemical-reaction"}},[t._v("#")]),t._v(" Balancing stoichiometry of a chemical reaction")]),t._v(" "),a("div",{staticClass:"language- extra-class"},[a("pre",{pre:!0,attrs:{class:"language-text"}},[a("code",[t._v("\nfrom chempy import balance_stoichiometry  # Main reaction in NASA's booster rockets:\n reac, prod = balance_stoichiometry({'NH4ClO4', 'Al'}, {'Al2O3', 'HCl', 'H2O', 'N2'})\n from pprint import pprint\n pprint(reac)\n{'Al': 10, 'NH4ClO4': 6}\n pprint(prod)\n{'Al2O3': 5, 'H2O': 9, 'HCl': 6, 'N2': 3}\n from chempy import mass_fractions\n for fractions in map(mass_fractions, [reac, prod]):\n...     pprint({k: '{0:.3g} wt%'.format(v*100) for k, v in fractions.items()})\n...\n{'Al': '27.7 wt%', 'NH4ClO4': '72.3 wt%'}\n{'Al2O3': '52.3 wt%', 'H2O': '16.6 wt%', 'HCl': '22.4 wt%', 'N2': '8.62 wt%'}\n\n")])])]),a("h2",{attrs:{id:"balancing-reactions"}},[a("a",{staticClass:"header-anchor",attrs:{href:"#balancing-reactions"}},[t._v("#")]),t._v(" Balancing reactions")]),t._v(" "),a("div",{staticClass:"language-py extra-class"},[a("pre",{pre:!0,attrs:{class:"language-py"}},[a("code",[a("span",{pre:!0,attrs:{class:"token keyword"}},[t._v("from")]),t._v(" chempy "),a("span",{pre:!0,attrs:{class:"token keyword"}},[t._v("import")]),t._v(" Equilibrium\n "),a("span",{pre:!0,attrs:{class:"token keyword"}},[t._v("from")]),t._v(" sympy "),a("span",{pre:!0,attrs:{class:"token keyword"}},[t._v("import")]),t._v(" symbols\n K1"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(",")]),t._v(" K2"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(",")]),t._v(" Kw "),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("=")]),t._v(" symbols"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("(")]),a("span",{pre:!0,attrs:{class:"token string"}},[t._v("'K1 K2 Kw'")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(")")]),t._v("\n e1 "),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("=")]),t._v(" Equilibrium"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("(")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("{")]),a("span",{pre:!0,attrs:{class:"token string"}},[t._v("'MnO4-'")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(":")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("1")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(",")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token string"}},[t._v("'H+'")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(":")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("8")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(",")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token string"}},[t._v("'e-'")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(":")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("5")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("}")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(",")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("{")]),a("span",{pre:!0,attrs:{class:"token string"}},[t._v("'Mn+2'")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(":")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("1")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(",")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token string"}},[t._v("'H2O'")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(":")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("4")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("}")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(",")]),t._v(" K1"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(")")]),t._v("\n e2 "),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("=")]),t._v(" Equilibrium"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("(")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("{")]),a("span",{pre:!0,attrs:{class:"token string"}},[t._v("'O2'")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(":")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("1")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(",")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token string"}},[t._v("'H2O'")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(":")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("2")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(",")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token string"}},[t._v("'e-'")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(":")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("4")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("}")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(",")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("{")]),a("span",{pre:!0,attrs:{class:"token string"}},[t._v("'OH-'")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(":")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("4")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("}")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(",")]),t._v(" K2"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(")")]),t._v("\n coeff "),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("=")]),t._v(" Equilibrium"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(".")]),t._v("eliminate"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("(")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("[")]),t._v("e1"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(",")]),t._v(" e2"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("]")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(",")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token string"}},[t._v("'e-'")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(")")]),t._v("\n coeff\n"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("[")]),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("4")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(",")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("-")]),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("5")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("]")]),t._v("\n redox "),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("=")]),t._v(" e1"),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("*")]),t._v("coeff"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("[")]),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("0")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("]")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("+")]),t._v(" e2"),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("*")]),t._v("coeff"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("[")]),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("1")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("]")]),t._v("\n "),a("span",{pre:!0,attrs:{class:"token keyword"}},[t._v("print")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("(")]),t._v("redox"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(")")]),t._v("\n"),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("20")]),t._v(" OH"),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("-")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("+")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("32")]),t._v(" H"),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("+")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("+")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("4")]),t._v(" MnO4"),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("-")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("=")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("26")]),t._v(" H2O "),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("+")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("4")]),t._v(" Mn"),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("+")]),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("2")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("+")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("5")]),t._v(" O2"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(";")]),t._v(" K1"),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("**")]),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("4")]),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("/")]),t._v("K2"),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("**")]),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("5")]),t._v("\n autoprot "),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("=")]),t._v(" Equilibrium"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("(")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("{")]),a("span",{pre:!0,attrs:{class:"token string"}},[t._v("'H2O'")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(":")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("1")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("}")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(",")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("{")]),a("span",{pre:!0,attrs:{class:"token string"}},[t._v("'H+'")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(":")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("1")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(",")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token string"}},[t._v("'OH-'")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(":")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("1")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("}")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(",")]),t._v(" Kw"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(")")]),t._v("\n n "),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("=")]),t._v(" redox"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(".")]),t._v("cancel"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("(")]),t._v("autoprot"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(")")]),t._v("\n n\n"),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("20")]),t._v("\n redox2 "),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("=")]),t._v(" redox "),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("+")]),t._v(" n"),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("*")]),t._v("autoprot\n "),a("span",{pre:!0,attrs:{class:"token keyword"}},[t._v("print")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("(")]),t._v("redox2"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(")")]),t._v("\n"),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("12")]),t._v(" H"),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("+")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("+")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("4")]),t._v(" MnO4"),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("-")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("=")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("4")]),t._v(" Mn"),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("+")]),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("2")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("+")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("5")]),t._v(" O2 "),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("+")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("6")]),t._v(" H2O"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(";")]),t._v(" K1"),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("**")]),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("4")]),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("*")]),t._v("Kw"),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("**")]),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("20")]),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("/")]),t._v("K2"),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("**")]),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("5")]),t._v("\n\n")])])]),a("h2",{attrs:{id:"chemical-equilibria"}},[a("a",{staticClass:"header-anchor",attrs:{href:"#chemical-equilibria"}},[t._v("#")]),t._v(" Chemical equilibria")]),t._v(" "),a("div",{staticClass:"language- extra-class"},[a("pre",{pre:!0,attrs:{class:"language-text"}},[a("code",[t._v("\nfrom chempy import Equilibrium\n from chempy.chemistry import Species\n water_autop = Equilibrium({'H2O'}, {'H+', 'OH-'}, 10**-14)  # unit \"molar\" assumed\n ammonia_prot = Equilibrium({'NH4+'}, {'NH3', 'H+'}, 10**-9.24)  # same here\n from chempy.equilibria import EqSystem\n substances = map(Species.from_formula, 'H2O OH- H+ NH3 NH4+'.split())\n eqsys = EqSystem([water_autop, ammonia_prot], substances)\n print('\\n'.join(map(str, eqsys.rxns)))  # \"rxns\" short for \"reactions\"\nH2O = H+ + OH-; 1e-14\nNH4+ = H+ + NH3; 5.75e-10\n from collections import defaultdict\n init_conc = defaultdict(float, {'H2O': 1, 'NH3': 0.1})\n x, sol, sane = eqsys.root(init_conc)\n assert sol['success'] and sane\n print(sorted(sol.keys()))  # see package \"pyneqsys\" for more info\n['fun', 'intermediate_info', 'internal_x_vecs', 'nfev', 'njev', 'success', 'x', 'x_vecs']\n print(', '.join('%.2g' % v for v in x))\n1, 0.0013, 7.6e-12, 0.099, 0.0013\n\n")])])]),a("h2",{attrs:{id:"ionic-strength"}},[a("a",{staticClass:"header-anchor",attrs:{href:"#ionic-strength"}},[t._v("#")]),t._v(" Ionic strength")]),t._v(" "),a("div",{staticClass:"language- extra-class"},[a("pre",{pre:!0,attrs:{class:"language-text"}},[a("code",[t._v("\nfrom chempy.electrolytes import ionic_strength\n     ionic_strength({'Fe+3': 0.050, 'ClO4-': 0.150}) == .3\n    True\n\n")])])]),a("h2",{attrs:{id:"chemical-kinetics-system-of-ordinary-differential-equations"}},[a("a",{staticClass:"header-anchor",attrs:{href:"#chemical-kinetics-system-of-ordinary-differential-equations"}},[t._v("#")]),t._v(" Chemical kinetics (system of ordinary differential equations)")]),t._v(" "),a("div",{staticClass:"language-py extra-class"},[a("pre",{pre:!0,attrs:{class:"language-py"}},[a("code",[a("span",{pre:!0,attrs:{class:"token keyword"}},[t._v("from")]),t._v(" chempy "),a("span",{pre:!0,attrs:{class:"token keyword"}},[t._v("import")]),t._v(" ReactionSystem  "),a("span",{pre:!0,attrs:{class:"token comment"}},[t._v("# The rate constants below are arbitrary")]),t._v("\n rsys "),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("=")]),t._v(" ReactionSystem"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(".")]),t._v("from_string"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("(")]),a("span",{pre:!0,attrs:{class:"token triple-quoted-string string"}},[t._v('"""2 Fe+2 + H2O2 -> 2 Fe+3 + 2 OH-; 42\n     2 Fe+3 + H2O2 -> 2 Fe+2 + O2 + 2 H+; 17\n     H+ + OH- -> H2O; 1e10\n     H2O -> H+ + OH-; 1e-4\n     Fe+3 + 2 H2O -> FeOOH(s) + 3 H+; 1\n     FeOOH(s) + 3 H+ -> Fe+3 + 2 H2O; 2.5"""')]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(")")]),t._v("  "),a("span",{pre:!0,attrs:{class:"token comment"}},[t._v('# "[H2O]" = 1.0 (actually 55.4 at RT)')]),t._v("\n "),a("span",{pre:!0,attrs:{class:"token keyword"}},[t._v("from")]),t._v(" chempy"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(".")]),t._v("kinetics"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(".")]),t._v("ode "),a("span",{pre:!0,attrs:{class:"token keyword"}},[t._v("import")]),t._v(" get_odesys\n odesys"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(",")]),t._v(" extra "),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("=")]),t._v(" get_odesys"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("(")]),t._v("rsys"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(")")]),t._v("\n "),a("span",{pre:!0,attrs:{class:"token keyword"}},[t._v("from")]),t._v(" collections "),a("span",{pre:!0,attrs:{class:"token keyword"}},[t._v("import")]),t._v(" defaultdict\n "),a("span",{pre:!0,attrs:{class:"token keyword"}},[t._v("import")]),t._v(" numpy "),a("span",{pre:!0,attrs:{class:"token keyword"}},[t._v("as")]),t._v(" np\n tout "),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("=")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token builtin"}},[t._v("sorted")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("(")]),t._v("np"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(".")]),t._v("concatenate"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("(")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("(")]),t._v("np"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(".")]),t._v("linspace"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("(")]),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("0")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(",")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("23")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(")")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(",")]),t._v(" np"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(".")]),t._v("logspace"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("(")]),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("-")]),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("8")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(",")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("1")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(")")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(")")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(")")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(")")]),t._v("\n c0 "),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("=")]),t._v(" defaultdict"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("(")]),a("span",{pre:!0,attrs:{class:"token builtin"}},[t._v("float")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(",")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("{")]),a("span",{pre:!0,attrs:{class:"token string"}},[t._v("'Fe+2'")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(":")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("0.05")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(",")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token string"}},[t._v("'H2O2'")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(":")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("0.1")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(",")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token string"}},[t._v("'H2O'")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(":")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("1.0")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(",")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token string"}},[t._v("'H+'")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(":")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("1e-7")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(",")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token string"}},[t._v("'OH-'")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(":")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("1e-7")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("}")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(")")]),t._v("\n result "),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("=")]),t._v(" odesys"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(".")]),t._v("integrate"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("(")]),t._v("tout"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(",")]),t._v(" c0"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(",")]),t._v(" atol"),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("=")]),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("1e-12")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(",")]),t._v(" rtol"),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("=")]),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("1e-14")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(")")]),t._v("\n "),a("span",{pre:!0,attrs:{class:"token keyword"}},[t._v("import")]),t._v(" matplotlib"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(".")]),t._v("pyplot "),a("span",{pre:!0,attrs:{class:"token keyword"}},[t._v("as")]),t._v(" plt\n _ "),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("=")]),t._v(" plt"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(".")]),t._v("subplot"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("(")]),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("1")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(",")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("2")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(",")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("1")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(")")]),t._v("\n _ "),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("=")]),t._v(" result"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(".")]),t._v("plot"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("(")]),t._v("names"),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("=")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("[")]),t._v("k "),a("span",{pre:!0,attrs:{class:"token keyword"}},[t._v("for")]),t._v(" k "),a("span",{pre:!0,attrs:{class:"token keyword"}},[t._v("in")]),t._v(" rsys"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(".")]),t._v("substances "),a("span",{pre:!0,attrs:{class:"token keyword"}},[t._v("if")]),t._v(" k "),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("!=")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token string"}},[t._v("'H2O'")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("]")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(")")]),t._v("\n _ "),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("=")]),t._v(" plt"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(".")]),t._v("legend"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("(")]),t._v("loc"),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("=")]),a("span",{pre:!0,attrs:{class:"token string"}},[t._v("'best'")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(",")]),t._v(" prop"),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("=")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("{")]),a("span",{pre:!0,attrs:{class:"token string"}},[t._v("'size'")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(":")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("9")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("}")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(")")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(";")]),t._v(" _ "),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("=")]),t._v(" plt"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(".")]),t._v("xlabel"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("(")]),a("span",{pre:!0,attrs:{class:"token string"}},[t._v("'Time'")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(")")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(";")]),t._v(" _ "),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("=")]),t._v(" plt"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(".")]),t._v("ylabel"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("(")]),a("span",{pre:!0,attrs:{class:"token string"}},[t._v("'Concentration'")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(")")]),t._v("\n _ "),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("=")]),t._v(" plt"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(".")]),t._v("subplot"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("(")]),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("1")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(",")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("2")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(",")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("2")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(")")]),t._v("\n _ "),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("=")]),t._v(" result"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(".")]),t._v("plot"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("(")]),t._v("names"),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("=")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("[")]),t._v("k "),a("span",{pre:!0,attrs:{class:"token keyword"}},[t._v("for")]),t._v(" k "),a("span",{pre:!0,attrs:{class:"token keyword"}},[t._v("in")]),t._v(" rsys"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(".")]),t._v("substances "),a("span",{pre:!0,attrs:{class:"token keyword"}},[t._v("if")]),t._v(" k "),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("!=")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token string"}},[t._v("'H2O'")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("]")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(",")]),t._v(" xscale"),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("=")]),a("span",{pre:!0,attrs:{class:"token string"}},[t._v("'log'")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(",")]),t._v(" yscale"),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("=")]),a("span",{pre:!0,attrs:{class:"token string"}},[t._v("'log'")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(")")]),t._v("\n _ "),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("=")]),t._v(" plt"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(".")]),t._v("legend"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("(")]),t._v("loc"),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("=")]),a("span",{pre:!0,attrs:{class:"token string"}},[t._v("'best'")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(",")]),t._v(" prop"),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("=")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("{")]),a("span",{pre:!0,attrs:{class:"token string"}},[t._v("'size'")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(":")]),t._v(" "),a("span",{pre:!0,attrs:{class:"token number"}},[t._v("9")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("}")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(")")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(";")]),t._v(" _ "),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("=")]),t._v(" plt"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(".")]),t._v("xlabel"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("(")]),a("span",{pre:!0,attrs:{class:"token string"}},[t._v("'Time'")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(")")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(";")]),t._v(" _ "),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("=")]),t._v(" plt"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(".")]),t._v("ylabel"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("(")]),a("span",{pre:!0,attrs:{class:"token string"}},[t._v("'Concentration'")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(")")]),t._v("\n _ "),a("span",{pre:!0,attrs:{class:"token operator"}},[t._v("=")]),t._v(" plt"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(".")]),t._v("tight_layout"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("(")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(")")]),t._v("\n plt"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(".")]),t._v("show"),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v("(")]),a("span",{pre:!0,attrs:{class:"token punctuation"}},[t._v(")")]),t._v(" \n\n")])])]),a("p",[a("a",{attrs:{href:"https://i.stack.imgur.com/wcAJR.png",target:"_blank",rel:"noopener noreferrer"}},[a("img",{attrs:{src:"https://i.stack.imgur.com/wcAJR.png",alt:"enter image description here"}}),a("OutboundLink")],1)])])}),[],!1,null,null,null);s.default=r.exports}}]);