Pwr Coolant Chemistry

Nuclear / pwr-coolant-chemistry.yaml

154 records

27 sections

atomic_masses 7 species 30 species_units 6 pK_correlations 7 activity_coefficients 4 water_activity 5 ionic_strength 2 volume_fraction 2 precipitation 3 rate_constants 7 conversions 2 l1 14 l2 4 l3 6 l4 5 l5 4 v1 6 vapour_diffusion_units 3 gamma_correlations 9 sets 5 g_value_set_units 2 distribution_coefficients 7 solubility 5 henry 1 partitioning_conversions 2 reference_concentration_units studies 6

atomic masses

units: g/mol
e: 0
H: 1.00794
O: 15.999
B: 10.81
B10: 10.0129
Li: 6.94

species

H2O

index: 1
symbol: H2O
common name: Water
state: liquid
charge: 0
transport: false
reaction: false
molar mass: 18.01588

lennard jones

sigma m: 2.6050e-10
epsilon kB K: 572.4

H2O_v

index: 2
symbol: H2O_v
common name: Water (vapour)
state: vapour
charge: 0
transport: false
reaction: false
molar mass: 18.01588

index: 3
symbol: B
common name: Boron (natural)
state: liquid
charge: 0
transport: false
reaction: false
molar mass: 10.81
nu B: 1

B10

index: 4
symbol: B10
common name: Boron-10
state: liquid
charge: 0
transport: false
reaction: false
molar mass: 10.0129
nu B: 1

index: 5
symbol: Li
common name: Lithium
state: liquid
charge: 0
transport: false
reaction: false
molar mass: 6.94
nu Li: 1

H3BO3

index: 6
symbol: H3BO3
common name: Boric acid
state: liquid
charge: 0
transport: true
reaction: true
molar mass: 61.83282
molar volume: 0.03
density: 1.52
melting temp K: 458.15
nu B: 1

lennard jones

sigma m: 2.6050e-10
epsilon kB K: 572.4

H3BO3_v

index: 7
symbol: H3BO3_v
common name: Boric acid (vapour)
state: vapour
charge: 0
transport: true
reaction: true
molar mass: 61.83282
nu B: 1

H4BO4-

index: 8
symbol: H4BO4-
common name: Tetrahydroxoborate
state: liquid
charge: -1
transport: true
reaction: true
molar mass: 78.84076
molar volume: 0.03
nu B: 1

H5B2O6-

index: 9
symbol: H5B2O6-
common name: Pentahydroxodiborate
state: liquid
charge: -1
transport: true
reaction: true
molar mass: 122.6497
molar volume: 0.06
nu B: 2

H4B3O7-

index: 10
symbol: H4B3O7-
common name: Tetrahydroxotriborate
state: liquid
charge: -1
transport: true
reaction: true
molar mass: 148.46276
molar volume: 0.09
nu B: 3

H3B3O6

index: 11
symbol: H3B3O6
common name: Metaboric acid trimer
state: liquid
charge: 0
transport: true
reaction: true
molar mass: 131.45882
molar volume: 0.09
nu B: 3

Li+

index: 12
symbol: Li+
common name: Lithium ion
state: liquid
charge: 1
transport: true
reaction: true
molar mass: 6.94
molar volume: 0.0025
nu Li: 1

LiOH

index: 13
symbol: LiOH
common name: Lithium hydroxide
state: liquid
charge: 0
transport: true
reaction: true
molar mass: 23.93994
density: 1.51
nu Li: 1

LiBO2

index: 14
symbol: LiBO2
common name: Lithium metaborate
state: solid
charge: 0
transport: false
reaction: false
molar mass: 49.748
density: 1.4
melting temp K: 1,118.15
nu B: 1
nu Li: 1

B2O3

index: 15
symbol: B2O3
common name: Boron trioxide
state: solid
charge: 0
transport: false
reaction: false
molar mass: 69.617
density: 2.46
melting temp K: 723.15
nu B: 2

OH-

index: 16
symbol: OH-
common name: Hydroxide
state: liquid
charge: -1
transport: true
reaction: true
molar mass: 17.00694

H+

index: 17
symbol: H+
common name: Proton
state: liquid
charge: 1
transport: true
reaction: true
molar mass: 1.00794

e-(aq)

index: 18
symbol: e-(aq)
common name: Solvated electron
state: liquid
charge: -1
transport: true
reaction: true
molar mass: 0

index: 19
symbol: H
common name: Hydrogen radical
state: liquid
charge: 0
transport: true
reaction: true
molar mass: 1.00794

index: 20
symbol: OH
common name: Hydroxyl radical
state: liquid
charge: 0
transport: true
reaction: true
molar mass: 17.00694

HO2

index: 21
symbol: HO2
common name: Hydroperoxyl radical
state: liquid
charge: 0
transport: true
reaction: true
molar mass: 33.00594

HO2-

index: 22
symbol: HO2-
common name: Hydroperoxide
state: liquid
charge: -1
transport: true
reaction: true
molar mass: 33.00594

O-

index: 23
symbol: O-
common name: Oxide radical anion
state: liquid
charge: -1
transport: true
reaction: true
molar mass: 15.999

O2-

index: 24
symbol: O2-
common name: Superoxide
state: liquid
charge: -1
transport: true
reaction: true
molar mass: 31.998

index: 25
symbol: O
common name: Oxygen radical
state: liquid
charge: 0
transport: true
reaction: true
molar mass: 15.999

H2O2

index: 26
symbol: H2O2
common name: Hydrogen peroxide
state: liquid
charge: 0
transport: true
reaction: true
molar mass: 34.01388

index: 27
symbol: O2
common name: Dissolved oxygen
state: liquid
charge: 0
transport: true
reaction: true
molar mass: 31.998

lennard jones

sigma m: 3.4580e-10
epsilon kB K: 107.4

O2_v

index: 28
symbol: O2_v
common name: Oxygen (vapour)
state: vapour
charge: 0
transport: true
reaction: true
molar mass: 31.998

index: 29
symbol: H2
common name: Dissolved hydrogen
state: liquid
charge: 0
transport: true
reaction: true
molar mass: 2.01588
molar volume: 0.09
density: 0.0899

lennard jones

sigma m: 2.9200e-10
epsilon kB K: 38

H2_v

index: 30
symbol: H2_v
common name: Hydrogen (vapour)
state: vapour
charge: 0
transport: true
reaction: true
molar mass: 2.01588

species units

molar mass: g/mol
molar volume: dm^3/mol
density: g/cm^3
melting temp: K
lennard jones sigma: m
lennard jones epsilon kB: K

pK correlations

input variable: TC [degC]
model: 4th-order polynomial in TC

H2O

coefficients (5)

14.93, -0.04131, 1.9030e-4, -4.7050e-7, 5.7240e-10

coefficients (5)

10.49, -0.04103, 1.4430e-4, -2.3250e-7, 2.0650e-10

coefficients (5)

12.5, -0.03317, 1.9640e-4, -6.1980e-7, 8.2440e-10

H2O2

note: Identical coefficients to pK_OH — acceptable for now, may warrant independent fit in future

coefficients (5)

12.5, -0.03317, 1.9640e-4, -6.1980e-7, 8.2440e-10

HO2

coefficients (5)

4.917, -0.003813, 8.7710e-7, 2.1770e-7, -4.0000e-10

activity coefficients

gamma v

description: Activity coefficient for neutral species
formula: exp(1.6118 * (1 - exp(-I * 10^(-1.9826 + 0.00495*(T - 298.15)))))

coefficients

outer prefactor: 1.6118
log10 exponent intercept: -1.9826
log10 exponent slope: 0.00495
T 0: 298.15

gamma B

description: Boron activity coefficient as function of mole fraction xB
formula: 1.0 - 5.129*xB + 15.44*xB^2 - 23.77*xB^3

coefficients (4)

1, -5.129, 15.44, -23.77

gamma z

description: Charge-scaled activity coefficient
formula: gamma1^(z^2)

species assignment

description: Maps each species to gamma1 (ionic), gamma2 (neutral), or 1.0

gamma1 (6)

H4BO4-, H5B2O6-, H4B3O7-, Li+, OH-, H+

gamma2 (2)

H3BO3, H3B3O6

unity (3)

LiOH, LiBO2, H2

water activity

aw from xB

formula: 1.0 - 1.11277 * xB
coefficient: 1.11277

aw from molality

formula: mw / (mw + Sigma_m)
mw: 0.01801528

aw from concentrations

formula: mw / (mw + Sigma_c / (rho_l * zeta))

species summed (7)

H3BO3, H4BO4-, H5B2O6-, H4B3O7-, H3B3O6, Li+, H2

aw pressure correction

formula: aw0 * exp(V_molar * (P - P0) / (R * T))

integral Vl atm

formula: (P_atm - P0_atm) * 1.8254 / rho_l
coefficient: 1.8254
units: J/mol

ionic strength

formula: 0.5 * sum(m_i * z_i^2)

charged species (6)

species: H4BO4-
z: -1

species: H5B2O6-
z: -1

species: H4B3O7-
z: -1

species: Li+
z: 1

species: OH-
z: -1

species: H+
z: 1

volume fraction

zeta from SigmacVm

formula: 1 - (SigmacVm / (rho_l * (1 - SigmacVm)))

zeta from SigmamVm

formula: 1 - SigmamVm

precipitation

fp 1

description: LiBO2 precipitation factor
formula: exp(-1.0e-10 / (c + 1.0e-13))

coefficients

numerator: -1.0000e-10
offset: 1.0000e-13

fp 2

description: Inverse of fp_1
formula: -(1.0e-13) - (1.0e-10) / ln(f)

saturation index

SI 1

formula: log10((gamma2 * ct * x1 * x3) / (Kp * rho * aw * c7))

SI 2

formula: log10((gamma2 * x1 * x3) / (Kp * rho * aw * x7))

rate constants

Dalpha 1

description: Alpha dose rate from B-10
formula: 5.647e-12 * phi * B / rho
coefficient: 5.6470e-12

kG 1

description: G-value source term
formula: 1000 * ((Gamma_gamma*G_gamma) + (Gamma_n*G_n) + (Gamma_alpha*G_alpha)) * 6.25e13 * rho / (100 * Na)

coefficients

factor eV conversion: 6.2500e+13
Na: 6.0221e+23

kR rd48 30

description: Arrhenius rate constant
formula: 1.4096e5 * exp(-Ea / (R * T))
A: 140,960
Ea J mol: 14,800
R: use canonical R = 8.314462618 J/(mol*K)
note: CORRECTED: Simu.jl source hardcoded R = 8.1345 in the formula, which is incorrect. The gas constant R = 8.314462618 J/(mol*K) (defined in constants.jl) should be used. Ea = 14800 J/mol is unchanged.

kR 23b

model: poly_T3
formula: A0 + A1/T + A2/T^2 + A3/T^3 + A4/T^4

coefficients (5)

20.934, -12,360, 6.3640e+6, -1.4750e+9, 1.2370e+11

kR 23

model: poly_TC4
formula: A0 + A1*TC + A2*TC^2 + A3*TC^3 + A4*TC^4

coefficients (5)

6.6200e+10, 1.4800e+9, 1.2800e+7, -60,300, 128

kR 29

model: poly_TC4

coefficients (5)

7.2200e+9, 1.6200e+8, 2.4000e+6, -7,810, 10.6

kR 30

model: poly_TC4

coefficients (5)

3.4100e+10, 2.7500e+8, 1.2400e+7, -62,300, 131

conversions

ppm to molarity

formula: ppm * 1.0e-6 * density / molar_mass

gas volume to molarity

formula: (cc_per_kg / 22414.0) * density
STP molar volume cc: 22,414

l1

description: Primary liquid-phase diffusion models

boron species

model: D_Stokes_Einstein_scaling
group: effective
note: No stored D0 — requires runtime T, mu, T_ref, mu_ref, D_ref

species (5)

H3BO3, H4BO4-, H5B2O6-, H4B3O7-, H3B3O6

Li plus

model: poly_e_A5
group: effective
formula: A[0] * exp(A[1] + A[2]/T + A[3]/T^2 + A[4]/T^3)

coefficients (5)

1.0000e-4, -6.881, -716.5, 152,100, -3.8100e+7

species (2)

Li+, LiOH

OH minus

model: poly_10_A5
group: effective
formula: A[0] * 10^(A[1] + A[2]/T + A[3]/T^2 + A[4]/T^3)

coefficients (5)

1.0000e-9, 3.324, -1,729, 589,000, -9.1880e+7

species (1)

OH-

H plus

model: poly_10_A5
group: effective

coefficients (5)

1.0000e-9, 2.672, -984.7, 330,600, -5.6210e+7

species (1)

H+

e aq

model: poly_e_A3
group: liquid
formula: A[0] * exp(A[1]/T + A[2])

coefficients (3)

2.4750e-8, -925, -95

species (1)

e-(aq)

H radical

model: poly_e_A3
group: liquid

coefficients (3)

3.8500e-8, -925, -95

species (1)

OH radical

model: poly_e_A3
group: liquid

coefficients (3)

1.5375e-8, -925, -95

species (1)

HO2

model: poly_e_A3
group: liquid

coefficients (3)

1.1000e-8, -925, -95

species (1)

HO2

HO2 minus

model: poly_10_A5
group: liquid

coefficients (5)

1.0000e-8, 4.311, -2,722, 856,500, -1.1810e+8

species (1)

HO2-

O2 minus

model: poly_e_A3
group: liquid

coefficients (3)

9.6250e-9, -925, -95

species (1)

O2-

H2O2

model: poly_e_A3
group: liquid

coefficients (3)

1.2125e-8, -925, -95

species (1)

H2O2

model: k_Arrhenius
group: liquid
formula: A * exp(-Ea/(R*T))
Ea J mol: 14,603
A m2 s: 8.0300e-7

species (1)

model: poly_e_A4
group: liquid
formula: A[0] * exp(A[1] + A[2]/T + A[3]/T^2)

coefficients (4)

1.0000e-4, -5.700267, -296.7439, -288,379.2

species (1)

l2

description: Stokes-Einstein scaling from reference D0 at 298.15 K
model: D_Stokes_Einstein_scaling
T ref K: 298.15

entries (10)

species: OH-
group: effective
D0 m2 s: 5.3000e-9

species: H+
group: effective
D0 m2 s: 9.3000e-9

species: e-(aq)
group: liquid
D0 m2 s: 4.8200e-9

species: H
group: liquid
D0 m2 s: 7.0000e-9

species: OH
group: liquid
D0 m2 s: 2.2000e-9

species: HO2
group: liquid
D0 m2 s: 2.3000e-9

species: O2-
group: liquid
D0 m2 s: 1.7500e-9

species: H2O2
group: liquid
D0 m2 s: 2.3000e-9

species: O2
group: liquid
D0 m2 s: 2.4000e-9

#10

species: H2
group: liquid
D0 m2 s: 4.8000e-9

l3

description: Alternative polynomial and Arrhenius fits

OH minus

model: poly_A4
group: effective
formula: A[0] + A[1]*T + A[2]*T^2 + A[3]*T^3

coefficients (4)

2.6660e-9, 9.7690e-11, 3.3030e-13, -7.2950e-16

species (1)

OH-

H plus

model: poly_A4
group: effective

coefficients (4)

5.3610e-9, 1.6590e-10, -7.4800e-14, -1.0018e-16

species (1)

H+

H2O2

model: k_Arrhenius
group: liquid
Ea J mol: 14,603
A m2 s: 8.0300e-7

species (1)

H2O2

model: poly_e_A4
group: liquid

coefficients (4)

1.0000e-4, -5.700267, -296.7439, -288,379.2

species (1)

H2O

model: poly_A7
group: liquid
formula: A[0] + A[1]*T + A[2]*T^2 + ... + A[6]*T^6

coefficients (7)

1.0704e-9, 4.7082e-11, -1.2633e-14, 5.0605e-15, 2.3048e-17, 2.9217e-20, 1.3128e-23

species (1)

H2O

l4

description: Arrhenius scaling from reference temperature
model: k_Arrhenius_scaling
formula: k0 * exp(-(Ea/R)*(1/T - 1/T_ref))
T ref K: 298.15

entries (2)

species: H+
group: effective
Ea J mol: 12,000
k0 m2 s: 1.0000e-8

species: OH-
group: effective
Ea J mol: 12,000
k0 m2 s: 5.0000e-9

l5

description: Linear interpolation between T_min and T_max for PWR conditions
model: poly_min_max
note: D linearly interpolated between (T_min, D_min) and (T_max, D_max)

entries (5)

species: H3BO3
group: effective
T min K: 590
T max K: 670
D min m2 s: 1.5600e-8
D max m2 s: 2.1000e-8

species: H4BO4-
group: effective
T min K: 590
T max K: 670
D min m2 s: 1.7100e-8
D max m2 s: 2.3100e-8

species: Li+
group: effective
T min K: 590
T max K: 670
D min m2 s: 3.7200e-8
D max m2 s: 4.1500e-8

species: H+
group: effective
T min K: 590
T max K: 670
D min m2 s: 1.5800e-7
D max m2 s: 2.2100e-7

species: OH-
group: effective
T min K: 590
T max K: 670
D min m2 s: 9.1300e-8
D max m2 s: 1.2800e-7

v1

description: Chapman-Enskog vapour diffusion with Lennard-Jones parameters
model: Dv
formula: D = (3/16) * sqrt(2*pi*kB*T/M) / (Na * P * sigma^2 * Omega_D)
Omega D fit: 1.06036 / T_star^0.15610

constants

kB: 1.3806e-23
NA: 6.0221e+23

entries (3)

species: H3BO3
epsilon kB K: 572.4
sigma m: 2.6050e-10
M g mol: 61.83282

species: O2
epsilon kB K: 107.4
sigma m: 3.4580e-10
M g mol: 31.998

species: H2
epsilon kB K: 38
sigma m: 2.9200e-10
M g mol: 2.01588

vapour diffusion units

D: m^2/s
T: K
Ea: J/mol

gamma correlations

units: molecules/100eV
input variable: TC [degC]

e aq

intercept: 2.56
slope: 0.0034

intercept: 2.64
slope: 0.00717

intercept: 0.43
slope: 6.9000e-4

H2 plus H

intercept: 0.97
slope: 0.00198

intercept: 0.54
slope: 0.00128

H2O2

intercept: 0.72
slope: -0.00149

H2O2 alt

intercept: 0.66
slope: -5.5000e-4

sets

OH- (3)

0.01, 0, 0

H+ (3)

2.76, 0, 0

e aq (3)

2.66, 0.61, 0.06

H (3)

0.55, 0.34, 0.21

OH (3)

2.67, 2.02, 0.24

HO2 (3)

0, 0.05, 0.22

H2O2 (3)

0.72, 0.65, 0.985

H2 (3)

0.45, 1.26, 1.3

e aq (3)

3.54, 0.65, 0.15

H (3)

0.87, 0.46, 0.2

OH (3)

4.51, 2, 1.13

HO2 (3)

0, 0.05, 0

H2O2 (3)

0.55, 0.65, 1.12

H2 (3)

0.6, 1.17, 1.96

H+ (3)

3.6, 0.65, 0.05

e aq (3)

3.6, 0.65, 0.05

H (3)

0.8, 0.3, 0.16

OH (3)

5, 2, 0.56

H2O2 (3)

0.35, 0.7, 1.43

H2 (3)

0.65, 1.225, 1.605

H+ (3)

3.207, 0.13, 0.05

e aq (3)

3.207, 0.13, 0.05

H (3)

0.9814, 0.53, 0.16

OH (3)

5.111, 1.6, 0.56

H2O2 (3)

0.2065, 1.2, 1.43

H2 (3)

0.6678, 1.67, 1.605

note: Alpha-only yields

OH (3)

0, 0, 0.8

H2O2 (3)

0, 0, 1.2

H2 (3)

0, 0, 1.605

g value set units

g values: molecules/100eV
columns: [gamma, neutron, alpha]

distribution coefficients

units: bar*dm^3/mol
input variable: TC [degC]
model: poly_10_A6
formula: 10^(a0 + a1*TC + a2*TC^2 + a3*TC^3 + a4*TC^4 + a5*TC^5)

H3BO3

coefficients (6)

-3.72722, 0.0251402, -1.1191e-4, 3.6020e-7, -7.3823e-10, 6.3139e-13

coefficients (6)

6.37388, -0.0148058, 0, 0, 0, 0

coefficients (6)

6.94554, -0.0262353, 6.8026e-5, -1.9720e-7, 3.8252e-10, -3.7118e-13

solubility

units: mol/(kg*bar)
input variable: T [K]
reference: Henshaw et al. (2002)

formula: exp(-146.819 + 7453.009/T + 20.2112*ln(T))

coefficients

A: -146.819
B: 7,453.009
C: 20.2112

formula: exp(-104.288 + 4804.235/T + 14.2283*ln(T))

coefficients

A: -104.288
B: 4,804.235
C: 14.2283

henry

simple

formula: -9.01e4 + 5.83e7/T
input variable: T [K]
units: atm/mole_fraction
reference: EPRI (2006)

coefficients

A: -90,100
B: 5.8300e+7

partitioning conversions

Klv from Dlv

formula: 100.0 * Dlv / (R * T)
description: Convert Dlv [bar*dm^3/mol] to dimensionless Klv

D Boron 25C

value: 1.5600e-9
units: m^2/s
description: Boric acid diffusion coefficient at 25 degC in water

reference concentration units

mol/dm^3

studies

Park

H3BO3: 0.09897
H4BO4-: 0.01186
H5B2O6-: 8.3000e-5
H4B3O7-: 1.3170e-8
H3B3O6: 1.3470e-10
Li+: 2.0000e-4
OH-: 2.9400e-5
H+: 4.1700e-8
e aq: 7.4000e-8
H: 3.8700e-7
OH: 3.5700e-8
HO2: 2.9600e-11
HO2-: 9.6400e-8
O-: 2.5200e-9
O2-: 4.3500e-9
O: 7.1700e-9
H2O2: 5.0900e-8
O2: 5.9800e-11
H2: 7.5900e-4

Botani

H3BO3: 0.004138
H4BO4-: 2.5700e-5
Li+: 8.1100e-5
OH-: 2.9400e-5
H+: 4.1700e-8

Henshaw

H3BO3: 0.0762
Li+: 1.8200e-4
H+: 2.1880e-8
OH: 9.5520e-9
H2O2: 2.0980e-8
H2: 3.3370e-4

Mac06

OH-: 0.00294
H+: 4.1700e-6
e aq: 7.4000e-6
H: 3.8700e-5
OH: 3.5700e-6
HO2: 2.9600e-9
HO2-: 9.6400e-6
O-: 2.5200e-7
O2-: 4.3500e-7
O: 7.1700e-7
H2O2: 5.0900e-6
O2: 6.8200e-8
H2: 0.0759

Mac22

H3BO3: 0.09
H4BO4-: 1.0000e-4
H5B2O6-: 3.0000e-5
H4B3O7-: 1.5000e-6
Li+: 1.5000e-4
OH-: 2.0000e-5
H+: 1.0000e-7
e aq: 8.0000e-6
H: 2.0000e-8
OH: 9.0000e-8
HO2: 6.0000e-11
HO2-: 1.0000e-10
O2-: 8.0000e-9
H2O2: 5.0000e-8
O2: 5.0000e-13
H2: 9.0000e-4

Joe

H3BO3: 8.3300e-8
H2O2: 7.4500e-4
O2: 1.7600e-4
H2: 7.0500e-4