# -*- coding: utf-8 -*-
# BioSTEAM: The Biorefinery Simulation and Techno-Economic Analysis Modules
# Copyright (C) 2020, Yoel Cortes-Pena, <yoelcortes@gmail.com>, Yalin Li, <yalinli2@illinois.edu>
#
# This module is under the UIUC open-source license. See
# github.com/BioSTEAMDevelopmentGroup/biosteam/blob/master/LICENSE.txt
# for license details.
"""
"""
import thermosteam as tmo
import flexsolve as flx
from . import _parse as prs
from ..utils import chemicals_user
from .._phase import NoPhase
from ..indexer import ChemicalIndexer
from ..exceptions import InfeasibleRegion
import numpy as np
__all__ = ('Reaction', 'ParallelReaction', 'SeriesReaction')
def react_stream_adiabatically(stream, reaction):
if not isinstance(stream, tmo.Stream):
raise ValueError(f"stream must be a Stream object, not a '{type(stream).__name__}' object")
Hnet = stream.Hnet
reaction(stream)
stream.H = Hnet - stream.Hf
def check_material_feasibility(material: np.ndarray):
if (material < 0.).any(): raise InfeasibleRegion('not enough reactants; reaction conversion')
def set_reaction_basis(rxn, basis):
if basis != rxn._basis:
if basis == 'wt':
rxn._stoichiometry *= rxn.MWs
elif basis == 'mol':
rxn._stoichiometry /= rxn.MWs
else:
raise ValueError("basis must be either by 'wt' or by 'mol'")
rxn._rescale()
rxn._basis = basis
def as_material_array(material, basis, chemicals):
isa = isinstance
if isa(material, np.ndarray):
return material
elif isa(material, tmo.MultiStream):
raise ValueError('reacting a stream with multiple phases is underdetermined')
elif isa(material, tmo.Stream):
assert material.chemicals is chemicals, "reaction and stream chemicals do not match"
if basis == 'mol':
return material.mol
elif basis == 'wt':
return material.mass
else:
raise ValueError("basis must be either 'mol' or 'wt'")
else:
raise ValueError('reaction material must be either an array or a stream')
[docs]@chemicals_user
class Reaction:
"""
Create a Reaction object which defines a stoichiometric reaction and
conversion. When called, it elements of a material array due to the
reaction.
Parameters
----------
reaction : dict or str
A dictionary of stoichiometric coefficients or a stoichiometric
equation written as:
i1 R1 + ... + in Rn -> j1 P1 + ... + jm Pm
reactant : str
ID of reactant compound.
X : float
Reactant conversion (fraction).
chemicals=None : Chemicals, defaults to settings.chemicals.
Chemicals corresponing to each entry in the stoichiometry array.
basis='mol': {'mol', 'wt'}
Basis of reaction.
Other Parameters
----------------
check_mass_balance=False: bool
Whether to assert that mass is not created or destroyed.
correct_mass_balance=False: bool
Whether to make sure mass is not created or destroyed by varying the
reactant stoichiometric coefficient.
check_atomic_balance=False: bool
Whether to assert that stoichiometric balance by atoms cancel out.
correct_atomic_balance=False: bool
Whether to correct the stoichiometry according to the atomic balance.
Notes
-----
A reaction object can react either a stream or an array. When a stream
is passed, it reacts either the mol or mass flow rate according to
the basis of the reaction object. When an array is passed, the array
elements are reacted regardless of what basis they are associated with.
Examples
--------
>>> import thermosteam as tmo
>>> import thermosteam.reaction as rxn
>>> chemicals = tmo.Chemicals(['H2O', 'H2', 'O2'])
>>> tmo.settings.set_thermo(chemicals)
>>> reaction = rxn.Reaction('2H2O -> 2H2 + O2', reactant='H2O', X=0.7)
>>> reaction.show() # Note that the default basis is by 'mol'
Reaction (by mol):
stoichiometry reactant X[%]
H2O -> H2 + 0.5 O2 H2O 70.00
>>> feed = tmo.Stream('feed', H2O=200)
>>> reaction(feed) # Call to run reaction on molar flow
>>> feed.show() # Notice how 70% of water was converted to product
Stream: feed
phase: 'l', T: 298.15 K, P: 101325 Pa
flow (kmol/hr): H2O 60
H2 140
O2 70
Alternatively, its also possible to react an array (instead of a stream):
>>> import numpy as np
>>> array = np.array([200., 0. , 0.])
>>> reaction(array)
>>> array
array([ 60., 140., 70.])
Let's change to a per 'wt' basis:
>>> reaction.basis = 'wt'
>>> reaction.show()
Reaction (by wt):
stoichiometry reactant X[%]
H2O -> 0.112 H2 + 0.888 O2 H2O 70.00
Although we changed the basis, the end result is the same if we pass a
stream:
>>> feed = tmo.Stream('feed', H2O=200)
>>> reaction(feed) # Call to run reaction on mass flow
>>> feed.show() # Notice how 70% of water was converted to product
Stream: feed
phase: 'l', T: 298.15 K, P: 101325 Pa
flow (kmol/hr): H2O 60
H2 140
O2 70
If we pass an array, however, the Reaction object assumes the
array data is by weight:
>>> array = np.array([200., 0. , 0.])
>>> reaction(array)
>>> array
array([ 60. , 15.666, 124.334])
"""
__slots__ = ('_basis',
'_chemicals',
'_X_index',
'_stoichiometry',
'_X')
def __init__(self, reaction, reactant, X,
chemicals=None, basis='mol', *,
check_mass_balance=False,
check_atomic_balance=False,
correct_atomic_balance=False,
correct_mass_balance=False):
if basis in ('wt', 'mol'):
self._basis = basis
else:
raise ValueError("basis must be either by 'wt' or by 'mol'")
self._X = X #: [float] Reactant conversion
chemicals = self._load_chemicals(chemicals)
if reaction:
self._stoichiometry = prs.get_stoichiometric_array(reaction, chemicals)
self._X_index = self._chemicals.index(reactant)
self._rescale()
if correct_atomic_balance:
self.correct_atomic_balance()
else:
if correct_mass_balance:
self.correct_mass_balance()
elif check_mass_balance:
self.check_mass_balance()
if check_atomic_balance:
self.check_atomic_balance()
else:
self._stoichiometry = np.zeros(chemicals.size)
self._X_index = self._chemicals.index(reactant)
[docs] def copy(self, basis=None):
"""Return copy of Reaction object."""
copy = self.__new__(self.__class__)
copy._basis = self._basis
copy._stoichiometry = self._stoichiometry.copy()
copy._X_index = self._X_index
copy._chemicals = self._chemicals
copy._X = self._X
if basis: set_reaction_basis(copy, basis)
return copy
def has_reaction(self):
return bool(self.X and self.stoichiometry.any())
def __radd__(self, rxn):
return self + rxn
def __add__(self, rxn):
if rxn == 0 or not rxn.has_reaction(): return self.copy()
assert self._basis == rxn._basis, 'basis must be the same to add reactions'
assert self._chemicals is rxn._chemicals, 'working chemicals must be the same to add reactions'
assert self._X_index == rxn._X_index, 'reactants must be the same to add reactions'
new = self.copy()
stoichiometry = self._stoichiometry*self.X + rxn._stoichiometry*rxn.X
new._stoichiometry = stoichiometry/-(stoichiometry[new._X_index])
new.X = self.X + rxn.X
return new
def __iadd__(self, rxn):
if rxn == 0 or not rxn.has_reaction(): return self
basis = self.basis
if basis != rxn._basis: rxn = rxn.copy(basis)
assert self._chemicals is rxn._chemicals, 'working chemicals must be the same to add reactions'
assert self._X_index == rxn._X_index, 'reactants must be the same to add reactions'
stoichiometry = self._stoichiometry*self.X + rxn._stoichiometry*rxn.X
self._stoichiometry = stoichiometry/-(stoichiometry[self._X_index])
self.X = self.X + rxn.X
return self
def __mul__(self, num):
new = self.copy()
new.X *= float(num)
return new
def __rmul__(self, num):
return self.__mul__(num)
def __imul__(self, num):
self.X *= num
return self
def __div__(self, num):
self.__mul__(self, 1/num)
def __rdiv__(self, num):
self.__mul__(self, 1/num)
def __idiv__(self, num):
return self.__imul__(self, 1/num)
def __neg__(self):
new = self.copy()
new.X *= -1.
return new
def __sub__(self, rxn):
assert self._basis == rxn._basis, 'basis must be the same to substract reactions'
assert self._chemicals is rxn._chemicals, 'working chemicals must be the same to substract reactions'
assert self._X_index == rxn._X_index, 'reactants must be the same to substract reactions'
new = self.copy()
stoichiometry = self._stoichiometry*self.X - rxn._stoichiometry*rxn.X
new._stoichiometry = stoichiometry/-(stoichiometry[new._X_index])
new.X = self.X - rxn.X
return new
def __isub__(self, rxn):
basis = self.basis
if basis != rxn._basis: rxn = rxn.to_basis(basis)
assert self._chemicals is rxn._chemicals, 'working chemicals must be the same to substract reactions'
assert self._X_index == rxn._X_index, 'reactants must be the same to substract reactions'
stoichiometry = self._stoichiometry*self.X + rxn._stoichiometry*rxn.X
self._stoichiometry = stoichiometry/-(stoichiometry[self._X_index])
self.X = self.X - rxn.X
return
def __call__(self, material):
material_array = as_material_array(material,
self._basis,
self._chemicals)
self._reaction(material_array)
if tmo.reaction.CHECK_FEASIBILITY:
check_material_feasibility(material_array)
[docs] def force_reaction(self, material):
"""React material ignoring feasibility checks."""
material_array = as_material_array(material,
self._basis,
self._chemicals)
self._reaction(material_array)
[docs] def product_yield(self, product, basis=None):
"""Return yield of product per reactant."""
product_index = self._chemicals.index(product)
product_coefficient = self._stoichiometry[product_index]
product_yield = product_coefficient * self.X
if self.basis != basis:
chemicals_tuple = self._chemicals.tuple
reactant_index = self._X_index
MW_reactant = chemicals_tuple[reactant_index].MW
MW_product = chemicals_tuple[product_index].MW
if basis == 'wt':
product_yield *= MW_reactant / MW_product
elif basis == 'mol':
product_yield *= MW_product / MW_reactant
else:
raise ValueError("basis must be either 'wt' or 'mol'; "
f"not {repr(basis)}")
return product_yield
[docs] def adiabatic_reaction(self, stream):
"""
React stream material adiabatically, accounting for the change in enthalpy
due to the heat of reaction.
Examples
--------
Note how the stream temperature changed after the reaction due to the
heat of reaction:
>>> import thermosteam as tmo
>>> import thermosteam.reaction as rxn
>>> chemicals = tmo.Chemicals(['H2', 'O2', 'H2O'])
>>> tmo.settings.set_thermo(chemicals)
>>> reaction = rxn.Reaction('2H2 + O2 -> 2H2O', reactant='H2', X=0.7)
>>> s1 = tmo.Stream('s1', H2=10, O2=20, H2O=1000)
>>> s2 = tmo.Stream('s2')
>>> s2.copy_like(s1) # s1 and s2 are the same
>>> s1.show() # Before reaction
Stream: s1
phase: 'l', T: 298.15 K, P: 101325 Pa
flow (kmol/hr): H2 10
O2 20
H2O 1e+03
>>> reaction.show()
Reaction (by mol):
stoichiometry reactant X[%]
H2 + 0.5 O2 -> H2O H2 70.00
>>> reaction(s1)
>>> s1.show() # After non-adiabatic reaction
Stream: s1
phase: 'l', T: 298.15 K, P: 101325 Pa
flow (kmol/hr): H2 3
O2 16.5
H2O 1.01e+03
>>> reaction.adiabatic_reaction(s2)
>>> s2.show() # After adiabatic reaction
Stream: s2
phase: 'l', T: 324.11 K, P: 101325 Pa
flow (kmol/hr): H2 3
O2 16.5
H2O 1.01e+03
"""
react_stream_adiabatically(stream, self)
def _reaction(self, material_array):
material_array += material_array[self._X_index] * self.X * self._stoichiometry
@property
def dH(self):
"""
Heat of reaction at given conversion. Units are in either
J/mol-reactant or J/g-reactant; depending on basis.
"""
if self._basis == 'mol':
Hfs = self._chemicals.Hf
else:
Hfs = self._chemicals.Hf / self.MWs
return self.X * (Hfs * self._stoichiometry).sum()
@property
def X(self):
"""[float] Reaction converion as a fraction."""
return self._X
@X.setter
def X(self, X):
self._X = X
@property
def stoichiometry(self):
"""[array] Stoichiometry coefficients."""
return self._stoichiometry
@property
def istoichiometry(self):
"""[ChemicalIndexer] Stoichiometry coefficients."""
return tmo.indexer.ChemicalIndexer.from_data(self._stoichiometry,
chemicals=self._chemicals,
check_data=False)
@property
def reactant(self):
"""[str] Reactant associated to conversion."""
return self._chemicals.IDs[self._X_index]
@property
def MWs(self):
"""[1d array] Molecular weights of all chemicals [mol/g]."""
return self._chemicals.MW
@property
def basis(self):
"""{'mol', 'wt'} Basis of reaction"""
return self._basis
@basis.setter
def basis(self, basis):
set_reaction_basis(self, basis)
def _get_stoichiometry_by_wt(self):
"""Return stoichiometry by weight."""
if self._basis == 'mol':
stoichiometry_by_wt = self._stoichiometry * self.MWs
else:
stoichiometry_by_wt = self._stoichiometry
return stoichiometry_by_wt
def _get_stoichiometry_by_mol(self):
"""Return stoichiometry on a molar basis."""
if self._basis == 'wt':
stoichiometry_by_mol = self._stoichiometry / self.MWs
else:
stoichiometry_by_mol = self._stoichiometry
return stoichiometry_by_mol
[docs] def check_mass_balance(self, tol=1e-3):
"""Assert that stoichiometric mass balance is correct."""
stoichiometry_by_wt = self._get_stoichiometry_by_wt()
error = abs(stoichiometry_by_wt.sum())
assert error <= tol, (
f"material stoichiometry is unbalanced by {error} in weight"
)
[docs] def check_atomic_balance(self, tol=1e-3):
"""Assert that stoichiometric atomic balance is correct."""
stoichiometry_by_mol = self._get_stoichiometry_by_mol()
formula_array = self.chemicals.formula_array
unbalanced_array = formula_array @ stoichiometry_by_mol
atoms = tmo.properties.elements.array_to_atoms(unbalanced_array)
assert abs(sum(atoms.values())) < tol, (
f"atomic stoichiometry is unbalanced by the following molar stoichiometric coefficients:\n "
+ "\n ".join([f"{symbol}: {value}" for symbol, value in atoms.items()])
)
[docs] def correct_mass_balance(self, variable=None):
"""
Make sure mass is not created or destroyed by varying the
reactant stoichiometric coefficient.
"""
if variable:
index = self.chemicals.get_index(variable)
else:
index = self._X_index
stoichiometry_by_wt = self._get_stoichiometry_by_wt()
def f(x):
stoichiometry_by_wt[index] = x
return stoichiometry_by_wt.sum()
flx.aitken_secant(f, 1)
if self._basis == 'mol':
self._stoichiometry[:] = stoichiometry_by_wt / self.MWs
self._rescale()
[docs] def correct_atomic_balance(self, constants=None):
"""Correct stoichiometry coffecients to satisfy atomic balance."""
stoichiometry_by_mol = self._get_stoichiometry_by_mol()
chemicals = self.chemicals
if constants:
constant_index = chemicals.indices(constants)
else:
constant_index = [self._X_index]
chemical_index, = np.where(stoichiometry_by_mol != 0.)
chemical_index = np.setdiff1d(chemical_index, constant_index)
formula_array = chemicals.formula_array
b = - (formula_array[:, constant_index]
* stoichiometry_by_mol[constant_index]).sum(1, keepdims=True)
atomic_index, _ = np.where(b != 0)
b = b[atomic_index, :]
A = formula_array[atomic_index, :][:, chemical_index]
M_atoms, N_chemicals = A.shape
if M_atoms != N_chemicals:
raise RuntimeError(
'to solve atomic balance, number of atoms '
f'({M_atoms} available) must be equal to the number of '
f'varied chemicals ({N_chemicals} available)'
)
x = np.linalg.solve(A, b)
stoichiometry_by_mol[chemical_index] = x.flatten()
if self._basis == 'wt':
self._stoichiometry[:] = stoichiometry_by_mol * self.MWs
self._rescale()
def _rescale(self):
"""Scale stoichiometry to a per reactant basis."""
new_scale = -self._stoichiometry[self._X_index]
self._stoichiometry /= new_scale
def __repr__(self):
stoichiometry = prs.get_stoichiometric_string(self._stoichiometry, self._chemicals)
return f"{type(self).__name__}('{stoichiometry}', reactant='{self.reactant}', X={self.X:.3g}, basis={self.basis})"
def show(self):
info = f"{type(self).__name__} (by {self.basis}):"
rxn = prs.get_stoichiometric_string(self._stoichiometry, self._chemicals)
cmp = self.reactant
lrxn = len(rxn)
lcmp = len(cmp)
maxrxnlen = max([13, lrxn]) + 2
maxcmplen = max([8, lcmp]) + 2
X = self.X
info += "\n stoichiometry" + " "*(maxrxnlen - 13) + "reactant" + " "*(maxcmplen - 8) + ' X[%]'
rxn_spaces = " "*(maxrxnlen - lrxn)
cmp_spaces = " "*(maxcmplen - lcmp)
info += f"\n {rxn}{rxn_spaces}{cmp}{cmp_spaces}{X*100: >6.2f}"
print(info)
_ipython_display_ = show
class ReactionItem(Reaction):
"""
Create a ReactionItem object from the a ReactionSet and reaction index.
Parameters
----------
rxnset : ReactionSet
index : int
Index of reaction.
"""
__slots__ = ('_index')
def __init__(self, rxnset, index):
self._stoichiometry = rxnset._stoichiometry[index]
self._basis = rxnset._basis
self._X = rxnset._X
self._chemicals = rxnset._chemicals
self._X_index = rxnset._X_index[index]
self._index = index
@property
def basis(self):
"""{'mol', 'wt'} Basis of reaction"""
return self._basis
@basis.setter
def basis(self, basis):
raise TypeError('cannot change basis of reaction item')
def copy(self, basis=None):
"""Return copy of Reaction object."""
copy = Reaction.__new__(Reaction)
copy._basis = self._basis
copy._stoichiometry = self._stoichiometry.copy()
copy._X_index = self._X_index
copy._chemicals = self._chemicals
copy._X = self.X
if basis: set_reaction_basis(copy, basis)
return copy
@property
def X(self):
"""[float] Reaction converion as a fraction."""
return self._X[self._index]
@X.setter
def X(self, X):
self._X[self._index] = X
class ReactionSet:
"""
Create a ReactionSet that contains all reactions and conversions as an array.
Parameters
----------
reactions : Iterable[Reaction]
"""
__slots__ = ('_basis',
'_stoichiometry',
'_X', '_X_index',
'_chemicals')
copy = Reaction.copy
_get_stoichiometry_by_mol = Reaction._get_stoichiometry_by_mol
_get_stoichiometry_by_wt = Reaction._get_stoichiometry_by_wt
def __init__(self, reactions):
assert reactions, 'no reactions passed'
chemicals = {i.chemicals for i in reactions}
try: self._chemicals, = chemicals
except: raise ValueError('all reactions must have the same chemicals')
basis = {i.basis for i in reactions}
try: self._basis, = basis
except: raise ValueError('all reactions must have the same basis')
self._stoichiometry = np.array([i._stoichiometry for i in reactions])
self._X = np.array([i.X for i in reactions])
self._X_index = np.array([i._X_index for i in reactions])
def __getitem__(self, index):
stoichiometry = self._stoichiometry[index]
if len(stoichiometry.shape) == 1:
return ReactionItem(self, index)
else:
rxnset = self.__new__(self.__class__)
rxnset._basis = self._basis
rxnset._stoichiometry = stoichiometry
rxnset._X = self._X[index]
rxnset._X_index = self._X_index[index]
rxnset._chemicals = self._chemicals
return rxnset
@property
def basis(self):
"""{'mol', 'wt'} Basis of reaction"""
return self._basis
@basis.setter
def basis(self, basis):
raise TypeError('cannot change basis of reaction set')
@property
def X(self):
"""[1d array] Reaction converions."""
return self._X
@property
def chemicals(self):
"""[Chemicals] Chemicals corresponing to each entry in the stoichiometry array."""
return self._chemicals
@property
def stoichiometry(self):
"""[2d array] Stoichiometry coefficients."""
return self._stoichiometry
@property
def reactants(self):
"""tuple[str] Reactants associated to conversion."""
IDs = self._chemicals.IDs
return tuple([IDs[i] for i in self._X_index])
@property
def MWs(self):
"""[2d array] Molecular weights of all chemicals."""
return self._chemicals.MW[np.newaxis, :]
def _rescale(self):
"""Scale stoichiometry to a per reactant basis."""
X_index = self._X_index
new_scale = -self._stoichiometry[np.arange(X_index.size), X_index, np.newaxis]
self._stoichiometry /= new_scale
def __repr__(self):
return f"{type(self).__name__}([', '.join([repr(i) for i in self])])"
def show(self):
info = f"{type(self).__name__} (by {self.basis}):"
chemicals = self._chemicals
rxns = [prs.get_stoichiometric_string(i, chemicals) for i in self._stoichiometry]
maxrxnlen = max([13, *[len(i) for i in rxns]]) + 2
cmps = self.reactants
maxcmplen = max([8, *[len(i) for i in cmps]]) + 2
Xs = self.X
N = len(Xs)
maxnumspace = max(len(str(N)) + 1, 5)
info += f"\nindex" + " "*(max(2, maxnumspace-3)) + "stoichiometry" + " "*(maxrxnlen - 13) + "reactant" + " "*(maxcmplen - 8) + ' X[%]'
for N, rxn, cmp, X in zip(range(N), rxns, cmps, Xs):
rxn_spaces = " "*(maxrxnlen - len(rxn))
cmp_spaces = " "*(maxcmplen - len(cmp))
num = str(N)
numspace = (maxnumspace - len(num)) * " "
info += f"\n[{N}]{numspace}{rxn}{rxn_spaces}{cmp}{cmp_spaces}{X*100: >6.2f}"
print(info)
_ipython_display_ = show
[docs]class ParallelReaction(ReactionSet):
"""
Create a ParallelReaction object from Reaction objects. When called,
it returns the change in material due to all parallel reactions.
Parameters
----------
reactions : Iterable[Reaction]
"""
__slots__ = ()
def __call__(self, material):
material_array = as_material_array(material,
self._basis,
self._chemicals)
self._reaction(material_array)
if tmo.reaction.CHECK_FEASIBILITY:
check_material_feasibility(material_array)
[docs] def force_reaction(self, material):
"""React material ignoring feasibility checks."""
material_array = as_material_array(material, self._basis, self._chemicals)
self._reaction(material_array)
[docs] def adiabatic_reaction(self, stream):
"""
React stream material adiabatically, accounting for the change in enthalpy
due to the heat of reaction.
Examples
--------
Note how the stream temperature changed after the reaction due to the heat of reaction:
>>> import thermosteam as tmo
>>> import thermosteam.reaction as rxn
>>> chemicals = tmo.Chemicals(['H2', 'CH4', 'O2', 'CO2', 'H2O'])
>>> tmo.settings.set_thermo(chemicals)
>>> reaction = rxn.ParallelReaction([
... # Reaction definition Reactant Conversion
... rxn.Reaction('2H2 + O2 -> 2H2O', reactant='H2', X=0.7),
... rxn.Reaction('CH4 + O2 -> CO2 + 2H2O', reactant='CH4', X=0.1)
... ])
>>> s1 = tmo.Stream('s1', H2=10, CH4=5, O2=100, H2O=1000)
>>> s2 = tmo.Stream('s2')
>>> s2.copy_like(s1) # s1 and s2 are the same
>>> s1.show() # Before reaction
Stream: s1
phase: 'l', T: 298.15 K, P: 101325 Pa
flow (kmol/hr): H2 10
CH4 5
O2 100
H2O 1e+03
>>> reaction.show()
ParallelReaction (by mol):
index stoichiometry reactant X[%]
[0] H2 + 0.5 O2 -> H2O H2 70.00
[1] CH4 + O2 -> CO2 + 2 H2O CH4 10.00
>>> reaction(s1)
>>> s1.show() # After non-adiabatic reaction
Stream: s1
phase: 'l', T: 298.15 K, P: 101325 Pa
flow (kmol/hr): H2 3
CH4 4.5
O2 96
CO2 0.5
H2O 1.01e+03
>>> reaction.adiabatic_reaction(s2)
>>> s2.show() # After adiabatic reaction
Stream: s2
phase: 'l', T: 328.96 K, P: 101325 Pa
flow (kmol/hr): H2 3
CH4 4.5
O2 96
CO2 0.5
H2O 1.01e+03
"""
react_stream_adiabatically(stream, self)
def _reaction(self, material_array):
material_array += material_array[self._X_index] * self.X @ self._stoichiometry
[docs] def reduce(self):
"""
Return a new Parallel reaction object that combines reaction
with the same reactant together, reducing the number of reactions.
"""
rxn_dict = {i: [] for i in set(self._X_index)}
for i in self: rxn_dict[i._X_index].append(i)
for key, rxns in rxn_dict.items():
rxn, *rxns = rxns
rxn = rxn.copy()
for i in rxns: rxn += i
rxn_dict[key] = rxn
return self.__class__(rxn_dict.values())
@property
def X_net(self):
"""[ChemicalIndexer] Net reaction conversion of reactants."""
X_net = {}
for i, j in zip(self.reactants, self.X):
if i in X_net:
X_net[i] += j
else:
X_net[i] = j
chemicals = self.chemicals
data = chemicals.kwarray(X_net)
return ChemicalIndexer.from_data(data, NoPhase, chemicals, False)
[docs]class SeriesReaction(ReactionSet):
"""
Create a ParallelReaction object from Reaction objects. When called,
it returns the change in material due to all reactions in series.
Parameters
----------
reactions : Iterable[Reaction]
"""
__slots__ = ()
def __call__(self, material):
material_array = as_material_array(material,
self._basis,
self._chemicals)
self._reaction(material_array)
if tmo.reaction.CHECK_FEASIBILITY:
check_material_feasibility(material_array)
[docs] def force_reaction(self, material):
"""React material ignoring feasibility checks."""
array = as_material_array(material, self._basis, self._chemicals)
self._reaction(array)
[docs] def adiabatic_reaction(self, stream):
"""
React stream material adiabatically, accounting for the change in enthalpy
due to the heat of reaction.
Examples
--------
Note how the stream temperature changed after the reaction due to the heat of reaction:
>>> import thermosteam as tmo
>>> import thermosteam.reaction as rxn
>>> chemicals = tmo.Chemicals(['CH4', 'CO','O2', 'CO2', 'H2O'])
>>> tmo.settings.set_thermo(chemicals)
>>> reaction = rxn.SeriesReaction([
... # Reaction definition Reactant Conversion
... rxn.Reaction('2CH4 + 3O2 -> 2CO + 4H2O', reactant='CH4', X=0.7),
... rxn.Reaction('2CO + O2 -> 2CO2', reactant='CO', X=0.1)
... ])
>>> s1 = tmo.Stream('s1', CH4=5, O2=100, H2O=1000)
>>> s2 = tmo.Stream('s2')
>>> s2.copy_like(s1) # s1 and s2 are the same
>>> s1.show() # Before reaction
Stream: s1
phase: 'l', T: 298.15 K, P: 101325 Pa
flow (kmol/hr): CH4 5
O2 100
H2O 1e+03
>>> reaction.show()
SeriesReaction (by mol):
index stoichiometry reactant X[%]
[0] CH4 + 1.5 O2 -> CO + 2 H2O CH4 70.00
[1] CO + 0.5 O2 -> CO2 CO 10.00
>>> reaction(s1)
>>> s1.show() # After non-adiabatic reaction
Stream: s1
phase: 'l', T: 298.15 K, P: 101325 Pa
flow (kmol/hr): CH4 1.5
CO 3.15
O2 94.6
CO2 0.35
H2O 1.01e+03
>>> reaction.adiabatic_reaction(s2)
>>> s2.show() # After adiabatic reaction
Stream: s2
phase: 'l', T: 326.12 K, P: 101325 Pa
flow (kmol/hr): CH4 1.5
CO 3.15
O2 94.6
CO2 0.35
H2O 1.01e+03
"""
react_stream_adiabatically(stream, self)
def reduce(self):
raise TypeError('cannot reduce a SeriesReation object, only '
'ParallelReaction objects are reducible')
def _reaction(self, material_array):
for i, j, k in zip(self._X_index, self.X, self._stoichiometry):
material_array += material_array[i] * j * k
@property
def X_net(self):
"""[ChemicalIndexer] Net reaction conversion of reactants."""
X_net = {}
for i, j in zip(self.reactants, self.X):
if i in X_net:
X_net[i] += (1 - X_net[i]) * j
else:
X_net[i] = j
chemicals = self.chemicals
data = chemicals.kwarray(X_net)
return ChemicalIndexer.from_data(data, NoPhase, chemicals, False)
# Short-hand conventions
# Rxn = Reaction
# RxnI = ReactionItem
# RxnS = ReactionSet
# PRxn = ParallelReaction
# SRxn = SeriesReaction