# This model acts as the main model for all experimental datasets
# define explicit system of ODEs
# DEFINE MODEL FOR ALL EXPERIMENTS
def rule_odes(m, t):
exprs = dict()
exprs['A'] = -m.P['k1'] * m.Z[t, 'A']
exprs['B'] = m.P['k1'] * m.Z[t, 'A'] - m.P['k2'] * m.Z[t, 'B']
exprs['C'] = m.P['k2'] * m.Z[t, 'B']
exprs['D'] = -m.P['k3'] * m.Z[t, 'D']
exprs['E'] = m.P['k3'] * m.Z[t, 'D']
return exprs
# As with other multiple experiments KIPET examples, we have different TemplateBuilders for
# each of the experiments.
builder1.set_odes_rule(rule_odes)
# In this example, it is useful to bound the profiles to stop the components with 0 concentration,
# i.e. D and E, from having very large absorbances.
builder1.bound_profile(var='S', bounds=(0, 10))
#=========================================================================
# EXPERIMENT 2 and 3
#=========================================================================
builder2 = TemplateBuilder()
components2 = {'A': 3e-3, 'B': 0, 'C': 0, 'D': 1e-3, 'E': 0}
builder2.add_mixture_component(components2)
builder2.add_parameter('k1', init=1.5, bounds=(0.001, 10))
#There is also the option of providing initial values: Just add init=... as additional argument as above.
builder2.add_parameter('k2', init=0.2, bounds=(0.0001, 1))
builder2.add_parameter('k3', init=0.6, bounds=(0.3, 2))
((m.Y[t, '5'] + 1)**2 + eta**2)**0.5 +
(210.0 - m.Y[t, '5']) /
((210.0 - m.Y[t, '5'])**2 + eta**2)**0.5)
exprs['V'] = 7.27609e-05 * step
V = m.X[t, 'V']
# mass balances
for c in m.mixture_components:
exprs[c] = gammas[c][0] * m.Y[t, '0'] + gammas[c][1] * m.Y[
t, '1'] + gammas[c][2] * m.Y[t, '2'] + gammas[c][3] * m.Y[
t, '3'] + gammas[c][4] * m.Y[
t, '4'] - exprs['V'] / V * m.Z[t, c]
if c == 'C':
exprs[c] += 0.02247311828 / (m.X[t, 'V'] * 210) * step
return exprs
builder.set_odes_rule(rule_odes)
#Add time points where feed as discrete jump should take place:
feed_times = [101.035, 400., 303.126]
builder.add_feed_times(feed_times)
model = builder.create_pyomo_model(0, 600)
#=========================================================================
#USER INPUT SECTION - FE Factory
#=========================================================================
# call FESimulator
# FESimulator re-constructs the current TemplateBuilder into fe_factory syntax
# there is no need to call PyomoSimulator any more as FESimulator is a child class
sim = FESimulator(model)
# define explicit system of ODEs
def rule_odes(m, t):
exprs = dict()
exprs['A'] = -m.P['k1'] * m.X[t, 'A']
exprs['B'] = m.P['k1'] * m.X[t, 'A'] - m.P['k2'] * m.Z[t, 'B']
exprs['C'] = m.P['k2'] * m.Z[t, 'B']
return exprs
def rule_odes2(m, t):
exprs = dict()
exprs['A2'] = -m.P['k1'] * m.X[t, 'A2']
exprs['B'] = m.P['k1'] * m.X[t, 'A2'] - m.P['k2'] * m.Z[t, 'B']
exprs['C'] = m.P['k2'] * m.Z[t, 'B']
return exprs
builder.set_odes_rule(rule_odes)
builder2.set_odes_rule(rule_odes2)
start_time1 = 0.0
start_time2 = 0.0
end_time1 = 10.0
end_time2 = 10.0
modelexp1 = builder.create_pyomo_model(start_time1, end_time1)
builder22 = TemplateBuilder()
builder22.add_mixture_component(components)
builder22.add_parameter('k1', init=1.0, bounds=(0.0, 10))
# There is also the option of providing initial values: Just add init=... as additional argument as above.
builder22.add_parameter('k2', init=0.224, bounds=(0.0, 10))
# add complementary state variable:
builder22.add_complementary_state_variable(extra_states2)
