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Update diamond.cti and diamond_cvd.py #630

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107 changes: 59 additions & 48 deletions data/inputs/diamond.cti
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Original file line number Diff line number Diff line change
@@ -1,96 +1,107 @@
# simplified version of Harris and Goodwin diamond (100) growth
# mechanism, J. Phys. Chem., 1993.

# Trough mechanism from 'S. J. Harris and D. G. Goodwin, 'Growth on
# the reconstructed diamond (100) surface, 'J. Phys. Chem. vol. 97,
# 23-28 (1993). reactions a - t are taken directly from Table II,
# with thermochemistry from Table IV. Reaction u is added here.


units(length = 'cm', quantity = 'mol', act_energy = 'kcal/mol')

#------------- the gas -------------------------------------

ideal_gas(name = 'gas',
elements = 'H C',
species = 'gri30: H H2 CH3 CH4',
initial_state = state(temperature = 1200.0,
pressure = 1.0e3,
mole_fractions = 'H:0.002, H2:1, CH4:0.01, CH3:0.0002'))
initial_state = state(
temperature = 1200.0,
pressure = 20.0 * OneAtm / 760.0,
mole_fractions = 'H:0.002, H2:0.988, CH3:0.0002, CH4:0.01',
)
)

#------------- bulk diamond -------------------------------------

stoichiometric_solid(name = 'diamond',
elements = 'C',
density = (3.52, 'g/cm3'),
species = 'C(d)')
elements = 'C',
density = (3.52, 'g/cm3'),
species = 'C(d)')

species(name = 'C(d)',
atoms = 'C:1') # no thermo needed (reaction is irreversible)

#------------- the diamond surface -------------------------------------

ideal_interface(name = 'diamond_100',
elements = 'H C',
species = 'c6HH c6H* c6*H c6** c6HM c6HM* c6*M c6B ',
reactions = 'all',
phases = 'gas diamond',
site_density = (3.0e-9, 'mol/cm2'),
site_density = (3.0E-9, 'mol/cm2'),
initial_state = state(temperature = 1200.0,
coverages = 'c6H*:0.1, c6HH:0.9'))

species(name = 'C(d)',
atoms = 'C:1',
thermo = const_cp() )

# an empty surface site
species(name = 'c6H*',
atoms = 'H:1',
thermo = const_cp(h0 = (51.7, 'kcal/mol'), s0 = (19.5, 'cal/mol/K') ) )
thermo = const_cp(h0 = (51.7, 'kcal/mol'),
s0 = (19.5, 'cal/mol/K')))

species(name = 'c6*H',
atoms = 'H:1',
thermo = const_cp(h0 = (46.1, 'kcal/mol'), s0 = (19.9, 'cal/mol/K') ) )
thermo = const_cp(h0 = (46.1, 'kcal/mol'),
s0 = (19.9, 'cal/mol/K')))

# a hydrogen-terminated site
species(name = 'c6HH',
atoms = 'H:2',
thermo = const_cp(t0 = 1200.0, h0 = (11.4, 'kcal/mol'),
s0 = (21.0, 'cal/mol/K'))
)
thermo = const_cp(h0 = (11.4, 'kcal/mol'),
s0 = (21.0, 'cal/mol/K')))

species(name = 'c6HM',
atoms = 'C:1 H:4',
thermo = const_cp(h0 = (26.9, 'kcal/mol'),
s0 = (40.3, 'cal/mol/K') )
)
s0 = (40.3, 'cal/mol/K')))

species(name = 'c6HM*',
atoms = 'C:1 H:3',
thermo = const_cp(h0 = (65.8, 'kcal/mol'),
s0 = (40.1, 'cal/mol/K') )
)
s0 = (40.1, 'cal/mol/K')))

species(name = 'c6*M',
atoms = 'C:1 H:3',
thermo = const_cp(h0 = (53.3, 'kcal/mol'),
s0 = (38.9, 'cal/mol/K') )
)
s0 = (38.9, 'cal/mol/K')))

species(name = 'c6**',
atoms = 'C:0',
thermo = const_cp(h0 = (90.0, 'kcal/mol'),
s0 = (18.4, 'cal/mol/K') )
)
s0 = (18.4, 'cal/mol/K')))

species(name = 'c6B',
atoms = 'H:2 C:1',
thermo = const_cp(h0 = (40.9, 'kcal/mol'),
s0 = (26.9, 'cal/mol/K') ) )

surface_reaction('c6HH + H <=> c6H* + H2', [1.3e14, 0.0, 7.3]) # a
surface_reaction('c6H* + H <=> c6HH', [1.0e13, 0.0, 0.0]) # b
surface_reaction('c6H* + CH3 <=> c6HM', [5.0e12, 0.0, 0.0]) # c
surface_reaction('c6HM + H <=> c6*M + H2', [1.3e14, 0.0, 7.3]) # d
surface_reaction('c6*M + H <=> c6HM', [1.0e13, 0.0, 0.0]) # e
surface_reaction('c6HM + H <=> c6HM* + H2', [2.8e7, 2.0, 7.7]) # f
surface_reaction('c6HM* + H <=> c6HM', [1.0e13, 0.0, 0.0]) # g
surface_reaction('c6HM* <=> c6*M', [1.0e8, 0.0, 0.0]) # h
surface_reaction('c6HM* + H <=> c6H* + CH3', [3.0e13, 0.0, 0.0]) # i
surface_reaction('c6HM* + H <=> c6B + H2', [1.3e14, 0.0, 7.3]) # k
surface_reaction('c6*M + H <=> c6B + H2', [2.8e7, 2.0, 7.7]) # l
surface_reaction('c6HH + H <=> c6*H + H2', [1.3e14, 0.0, 7.3]) # m
surface_reaction('c6*H + H <=> c6HH', [1.0e13, 0.0, 0.0]) # n
surface_reaction('c6H* + H <=> c6** + H2', [1.3e14, 0.0, 7.3]) # o
surface_reaction('c6** + H <=> c6H*', [1.0e13, 0.0, 0.0]) # p
surface_reaction('c6*H + H <=> c6** + H2', [4.5e6, 2.0, 5.0]) # q
surface_reaction('c6** + H <=> c6*H', [1.0e13, 0.0, 0.0]) # r
surface_reaction('c6** + CH3 <=> c6*M', [5.0e12, 0.0, 0.0]) # s
surface_reaction('c6H* <=> c6*H', [1.0e8, 0.0, 0.0]) # t
surface_reaction('c6B => c6HH + C(d)', [1.0e9, 0.0, 0.0])
s0 = (26.9, 'cal/mol/K')))

surface_reaction('c6HH + H <=> c6H* + H2', [1.3E14, 0.0, 7.3]) # a
surface_reaction('c6H* + H <=> c6HH', [1.0E13, 0.0, 0.0]) # b
surface_reaction('c6H* + CH3 <=> c6HM', [5.0E12, 0.0, 0.0]) # c
surface_reaction('c6HM + H <=> c6*M + H2', [1.3E14, 0.0, 7.3]) # d
surface_reaction('c6*M + H <=> c6HM', [1.0E13, 0.0, 0.0]) # e
surface_reaction('c6HM + H <=> c6HM* + H2', [2.8E7, 2.0, 7.7]) # f
surface_reaction('c6HM* + H <=> c6HM', [1.0E13, 0.0, 0.0]) # g
surface_reaction('c6HM* <=> c6*M', [1.0E8, 0.0, 0.0]) # h
surface_reaction('c6HM* + H <=> c6H* + CH3', [3.0E13, 0.0, 0.0]) # i
surface_reaction('c6HM* + H <=> c6B + H2', [1.3E14, 0.0, 7.3]) # k
surface_reaction('c6*M + H <=> c6B + H2', [2.8E7, 2.0, 7.7]) # l
surface_reaction('c6HH + H <=> c6*H + H2', [1.3E14, 0.0, 7.3]) # m
surface_reaction('c6*H + H <=> c6HH', [1.0E13, 0.0, 0.0]) # m
surface_reaction('c6H* + H <=> c6** + H2', [1.3E14, 0.0, 7.3]) # o
surface_reaction('c6** + H <=> c6H*', [1.0E13, 0.0, 0.0]) # p
surface_reaction('c6*H + H <=> c6** + H2', [4.5E6, 2.0, 5.0]) # q
surface_reaction('c6** + H <=> c6*H', [1.0E13, 0.0, 0.0]) # r
surface_reaction('c6** + CH3 <=> c6*M', [5.0E12, 0.0, 0.0]) # s
surface_reaction('c6H* <=> c6*H', [1.0E8, 0.0, 0.0]) # t

# reaction to add new carbon atom to bulk and regenerate a new site
#
surface_reaction('c6B => c6HH + C(d)', [1.0E9, 0.0, 0.0]) # u
64 changes: 43 additions & 21 deletions interfaces/cython/cantera/examples/surface_chemistry/diamond_cvd.py
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Expand Up @@ -12,6 +12,7 @@

import csv
import cantera as ct
import pandas as pd

print('\n****** CVD Diamond Example ******\n')

Expand All @@ -21,7 +22,6 @@
# import the model for the diamond (100) surface
d = ct.Interface('diamond.cti', 'diamond_100', [g, dbulk])

ns = d.n_species
mw = dbulk.molecular_weights[0]

t = 1200.0
Expand All @@ -32,23 +32,45 @@
ih = g.species_index('H')

xh0 = x[ih]
f = open('diamond.csv', 'w')
writer = csv.writer(f)
writer.writerow(['H mole Fraction', 'Growth Rate (microns/hour)'] +
d.species_names)

iC = d.kinetics_species_index(dbulk.species_index('C(d)'), 1)

for n in range(20):
x[ih] /= 1.4
g.TPX = t, p, x
d.advance_coverages(10.0) # integrate the coverages to steady state
carbon_dot = d.net_production_rates[iC]
mdot = mw * carbon_dot
rate = mdot / dbulk.density
writer.writerow([x[ih], rate * 1.0e6 * 3600.0] + list(d.coverages))

f.close()

print('H concentration, growth rate, and surface coverages '
'written to file diamond.csv')

with open('diamond.csv', 'w', newline='') as f:
writer = csv.writer(f)
writer.writerow(['H mole Fraction', 'Growth Rate (microns/hour)'] +
d.species_names)

iC = d.kinetics_species_index(dbulk.species_index('C(d)'), 1)

for n in range(20):
x[ih] /= 1.4
g.TPX = t, p, x
d.advance_coverages(10.0) # integrate the coverages to steady state
carbon_dot = d.net_production_rates[iC]
mdot = mw * carbon_dot
rate = mdot / dbulk.density
writer.writerow([x[ih], rate * 1.0e6 * 3600.0] + list(d.coverages))

print('H concentration, growth rate, and surface coverages '
'written to file diamond.csv')

try:
import matplotlib.pyplot as plt
data = pd.read_csv('diamond.csv')

plt.figure()
plt.plot(data['H mole Fraction'], data['Growth Rate (microns/hour)'])
plt.xlabel('H Mole Fraction')
plt.ylabel('Growth Rate (microns/hr)')
plt.show()

plt.figure()
for name in data:
if name.startswith('H mole') or name.startswith('Growth'):
continue
plt.plot(data['H mole Fraction'], data[name], label=name)

plt.legend()
plt.xlabel('H Mole Fraction')
plt.ylabel('Coverage')
plt.show()
except ImportError:
print("Install matplotlib to plot the outputs")
1 change: 1 addition & 0 deletions interfaces/cython/cantera/test/test_reactor.py
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Expand Up @@ -983,6 +983,7 @@ def make_reactors(self):
self.solid = ct.Solution('diamond.xml', 'diamond')
self.interface = ct.Interface('diamond.xml', 'diamond_100',
(self.gas, self.solid))
self.gas.TPX = None, 1.0e3, 'H:0.002, H2:1, CH4:0.01, CH3:0.0002'
self.r1 = ct.IdealGasReactor(self.gas)
self.r1.volume = 0.01
self.net.add_reactor(self.r1)
Expand Down
107 changes: 0 additions & 107 deletions test_problems/diamondSurf/diamond.cti
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