Python Language
केमप्य - अजगर पैकेज

परिचय

पार्सिंग फॉर्मूला

from chempy import Substance
ferricyanide = Substance.from_formula('Fe(CN)6-3')
ferricyanide.composition == {0: -3, 26: 1, 6: 6, 7: 6}
True
print(ferricyanide.unicode_name)
Fe(CN)₆³⁻
 print(ferricyanide.latex_name + ", " + ferricyanide.html_name)
Fe(CN)_{6}^{3-}, Fe(CN)<sub>6</sub><sup>3-</sup>
 print('%.3f' % ferricyanide.mass)
211.955

रचना में, परमाणु संख्या (और चार्ज के लिए 0) का उपयोग कुंजी के रूप में किया जाता है और प्रत्येक प्रकार की गिनती संबंधित मान बन जाती है।

एक रासायनिक प्रतिक्रिया के stoichiometry संतुलन

 from chempy import balance_stoichiometry  # Main reaction in NASA's booster rockets:
 reac, prod = balance_stoichiometry({'NH4ClO4', 'Al'}, {'Al2O3', 'HCl', 'H2O', 'N2'})
 from pprint import pprint
 pprint(reac)
{'Al': 10, 'NH4ClO4': 6}
 pprint(prod)
{'Al2O3': 5, 'H2O': 9, 'HCl': 6, 'N2': 3}
 from chempy import mass_fractions
 for fractions in map(mass_fractions, [reac, prod]):
...     pprint({k: '{0:.3g} wt%'.format(v*100) for k, v in fractions.items()})
...
{'Al': '27.7 wt%', 'NH4ClO4': '72.3 wt%'}
{'Al2O3': '52.3 wt%', 'H2O': '16.6 wt%', 'HCl': '22.4 wt%', 'N2': '8.62 wt%'}

संतुलित प्रतिक्रिया

from chempy import Equilibrium
 from sympy import symbols
 K1, K2, Kw = symbols('K1 K2 Kw')
 e1 = Equilibrium({'MnO4-': 1, 'H+': 8, 'e-': 5}, {'Mn+2': 1, 'H2O': 4}, K1)
 e2 = Equilibrium({'O2': 1, 'H2O': 2, 'e-': 4}, {'OH-': 4}, K2)
 coeff = Equilibrium.eliminate([e1, e2], 'e-')
 coeff
[4, -5]
 redox = e1*coeff[0] + e2*coeff[1]
 print(redox)
20 OH- + 32 H+ + 4 MnO4- = 26 H2O + 4 Mn+2 + 5 O2; K1**4/K2**5
 autoprot = Equilibrium({'H2O': 1}, {'H+': 1, 'OH-': 1}, Kw)
 n = redox.cancel(autoprot)
 n
20
 redox2 = redox + n*autoprot
 print(redox2)
12 H+ + 4 MnO4- = 4 Mn+2 + 5 O2 + 6 H2O; K1**4*Kw**20/K2**5

रासायनिक संतुलन

 from chempy import Equilibrium
 from chempy.chemistry import Species
 water_autop = Equilibrium({'H2O'}, {'H+', 'OH-'}, 10**-14)  # unit "molar" assumed
 ammonia_prot = Equilibrium({'NH4+'}, {'NH3', 'H+'}, 10**-9.24)  # same here
 from chempy.equilibria import EqSystem
 substances = map(Species.from_formula, 'H2O OH- H+ NH3 NH4+'.split())
 eqsys = EqSystem([water_autop, ammonia_prot], substances)
 print('\n'.join(map(str, eqsys.rxns)))  # "rxns" short for "reactions"
H2O = H+ + OH-; 1e-14
NH4+ = H+ + NH3; 5.75e-10
 from collections import defaultdict
 init_conc = defaultdict(float, {'H2O': 1, 'NH3': 0.1})
 x, sol, sane = eqsys.root(init_conc)
 assert sol['success'] and sane
 print(sorted(sol.keys()))  # see package "pyneqsys" for more info
['fun', 'intermediate_info', 'internal_x_vecs', 'nfev', 'njev', 'success', 'x', 'x_vecs']
 print(', '.join('%.2g' % v for v in x))
1, 0.0013, 7.6e-12, 0.099, 0.0013

ईओण का शक्ति

 from chempy.electrolytes import ionic_strength
     ionic_strength({'Fe+3': 0.050, 'ClO4-': 0.150}) == .3
    True

रासायनिक कैनेटीक्स (साधारण अंतर समीकरणों की प्रणाली)

from chempy import ReactionSystem  # The rate constants below are arbitrary
 rsys = ReactionSystem.from_string("""2 Fe+2 + H2O2 -> 2 Fe+3 + 2 OH-; 42
     2 Fe+3 + H2O2 -> 2 Fe+2 + O2 + 2 H+; 17
     H+ + OH- -> H2O; 1e10
     H2O -> H+ + OH-; 1e-4
     Fe+3 + 2 H2O -> FeOOH(s) + 3 H+; 1
     FeOOH(s) + 3 H+ -> Fe+3 + 2 H2O; 2.5""")  # "[H2O]" = 1.0 (actually 55.4 at RT)
 from chempy.kinetics.ode import get_odesys
 odesys, extra = get_odesys(rsys)
 from collections import defaultdict
 import numpy as np
 tout = sorted(np.concatenate((np.linspace(0, 23), np.logspace(-8, 1))))
 c0 = defaultdict(float, {'Fe+2': 0.05, 'H2O2': 0.1, 'H2O': 1.0, 'H+': 1e-7, 'OH-': 1e-7})
 result = odesys.integrate(tout, c0, atol=1e-12, rtol=1e-14)
 import matplotlib.pyplot as plt
 _ = plt.subplot(1, 2, 1)
 _ = result.plot(names=[k for k in rsys.substances if k != 'H2O'])
 _ = plt.legend(loc='best', prop={'size': 9}); _ = plt.xlabel('Time'); _ = plt.ylabel('Concentration')
 _ = plt.subplot(1, 2, 2)
 _ = result.plot(names=[k for k in rsys.substances if k != 'H2O'], xscale='log', yscale='log')
 _ = plt.legend(loc='best', prop={'size': 9}); _ = plt.xlabel('Time'); _ = plt.ylabel('Concentration')
 _ = plt.tight_layout()
 plt.show()