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113 lines
3.1 KiB
YAML
113 lines
3.1 KiB
YAML
description: |-
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NaCl modeling Based on the Silvester&Pitzer 1977 treatment:
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(L. F. Silvester, K. S. Pitzer, "Thermodynamics of Electrolytes:
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8. High-Temperature Properties, including Enthalpy and Heat
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Capacity, with application to sodium chloride",
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J. Phys. Chem., 81, 19 1822 - 1828 (1977)
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generator: ctml2yaml + manual additions
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cantera-version: 2.6.0a2
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date: Sat, 15 May 2021 16:41:14 -0400
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input-files: [test_problems/cathermo/HMW_graph_GvI/HMW_NaCl.xml]
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phases:
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- name: NaCl_electrolyte_complex_shomate
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elements: [O, H, C, E, Fe, Si, N, Na, Cl]
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species:
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- species_waterSolution: [H2O(L), Cl-, H+, Na+, OH-]
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thermo: HMW-electrolyte
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activity-data:
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temperature-model: complex1
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A_Debye: variable
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interactions:
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- species: [Na+, Cl-]
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beta0: [0.0765, 8.946e-03, -3.3158e-06, -777.03, -4.4706]
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beta1: [0.2664, 6.1608e-05, 1.0715e-06, 0.0, 0.0]
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beta2: [0.0, 0.0, 0.0, 0.0, 0.0]
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Cphi: [1.27e-03, -4.655e-05, 0.0, 33.317, 0.09421]
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alpha1: 2.0
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- species: [H+, Cl-]
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beta0: 0.1775
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beta1: 0.2945
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beta2: 0.0
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Cphi: 8.0e-04
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alpha1: 2.0
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- species: [Na+, OH-]
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beta0: 0.0864
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beta1: 0.253
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beta2: 0.0
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Cphi: 4.4e-03
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alpha1: 2.0
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- species: [Cl-, OH-]
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theta: -0.05
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- species: [Na+, Cl-, OH-]
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psi: -6.0e-03
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- species: [Na+, H+]
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theta: 0.036
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- species: [Cl-, Na+, H+]
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psi: -4.0e-03
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state: {T: 298.15 K, P: 1.01325e+05 Pa, molalities: {Na+: 6.0954, Cl-: 6.0954, H+: 2.1628e-09,
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OH-: 1.3977e-06}}
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species_waterSolution:
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- name: H2O(L)
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composition: {H: 2.0, O: 1.0}
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thermo:
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model: NASA7
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temperature-ranges: [273.15, 600.0]
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data:
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- [72.5575005, -0.662445402, 2.56198746e-03, -4.36591923e-06, 2.78178981e-09,
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-4.18865499e+04, -288.280137]
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equation-of-state:
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model: liquid-water-IAPWS95
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- name: Na+
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composition: {Na: 1.0, E: -1.0}
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thermo:
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model: Shomate
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temperature-ranges: [298.0, 623.15]
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data:
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- [1.232125829e+04, -5.498445383e+04, 9.169571717e+04, -5.441215442e+04, -234.4221295,
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-2958.883542, 2.644931197e+04]
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equation-of-state:
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model: constant-volume
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molar-volume: 8.34e-03
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- name: Cl-
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composition: {Cl: 1.0, E: 1.0}
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thermo:
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model: Shomate
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temperature-ranges: [298.0, 623.15]
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data:
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- [5.66962042e+04, -2.97835978e+05, 5.81426549e+05, -4.01759991e+05, -804.301136,
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-1.08738257e+04, 1.30650697e+05]
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equation-of-state:
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model: constant-volume
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molar-volume: 8.34e-03
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- name: H+
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composition: {H: 1.0, E: -1.0}
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thermo:
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model: piecewise-Gibbs
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reference-pressure: 1.0e+05
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h0: 0.0 cal/mol
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T-min: 273.15
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T-max: 625.15
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dimensionless: true
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data:
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273.15: 0.0
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298.15: 0.0
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623.15: 0.0
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equation-of-state:
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model: constant-volume
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molar-volume: 0.0
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- name: OH-
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composition: {O: 1.0, H: 1.0, E: 1.0}
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thermo:
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model: Shomate
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temperature-ranges: [298.0, 623.15]
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data:
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- [4.467499961e+04, -2.349430414e+05, 4.60522826e+05, -3.206951836e+05, -638.5044716,
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-8683.955813, 1.028742667e+05]
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equation-of-state:
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model: constant-volume
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molar-volume: 8.34e-03
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