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Helmholtz ammonia #1637

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2b8b15c
Added expressions for new formulations
StephenBurroughs Mar 9, 2025
d370ed3
First iteration of visc and thermal conductivity expressions for ammonia
StephenBurroughs Mar 10, 2025
28d958d
Updating thermal conductivity
StephenBurroughs Mar 11, 2025
90d8bcd
Added reference for saturation properties
StephenBurroughs Mar 12, 2025
5436c53
Added parameter test
May 20, 2025
78fa054
updated visc and thermal conductivity rules
May 20, 2025
4e7dc27
added compound reg test
May 20, 2025
4e76916
Updated test for nh3
May 20, 2025
1856861
updated viscocity rule
May 21, 2025
820542d
Merge branch 'IDAES:main' into HelmholtzAmmonia
StephenBurroughs Jun 24, 2025
fa19c1d
removed redundant import
Jun 30, 2025
2dcd255
Merge branch 'HelmholtzAmmonia' of https://github.com/waikato-ahuora-…
Jun 30, 2025
4fd6b14
Added reference
Jun 30, 2025
75c0cee
updated documentation for new helmholtz expressions
Jun 30, 2025
91a34b6
Update docs/reference_guides/model_libraries/generic/property_models/…
StephenBurroughs Jul 7, 2025
0ce475e
Merge branch 'main' into HelmholtzAmmonia
StephenBurroughs Jul 13, 2025
62b348d
Merge branch 'IDAES:main' into HelmholtzAmmonia
StephenBurroughs Aug 13, 2025
fd9e9bb
Fixed some formatting issues
Aug 13, 2025
97d8d4a
Merge https://github.com/waikato-ahuora-smart-energy-systems/idaes-ps…
Sep 3, 2025
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19 changes: 19 additions & 0 deletions ...ference_guides/model_libraries/generic/property_models/helmholtz_parameters.rst
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Original file line number Diff line number Diff line change
Expand Up @@ -282,6 +282,15 @@ Parameters for the type 3 version are similar to type 1.
\log_e \delta + n^\circ_1 + n^\circ_2 \tau + n^\circ_3 \log_e \tau +
\sum_{i = 4}^{h} n^\circ_i \tau^{\gamma^\circ_i}

**Type 4**

Parameters for the type 4 version are similar to type 1

.. math::
\log_e \delta + n^\circ_1 + n^\circ_2 \tau + (n^\circ_3 - 1) \log_e \tau +
\sum_{i = 4}^h n^\circ_i \log_e \left[ 1 - \exp(\frac{-\gamma^\circ_i \tau}{T_c})\right]


Residual Part of Dimensionless Helmholtz Free Energy
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

Expand Down Expand Up @@ -379,6 +388,16 @@ free energy expression::
\sum^{h_0}_{i=1} n_i \delta^{d_i} \tau^{t_1} +
\sum^m_{j=1} \left[ \exp(-\delta^j) \sum^{h_j}_{i = h_{j-1} + 1} n_i \delta^{d_i} \tau^{t_1} \right]


**Type 5**

.. math::
\phi^r(\delta, \tau) = \sum^{h_1}_{i=1} n_i \delta^{d_i} \tau^{t_1} +
\sum_{i =h_1 + 1}^{h_2} n_i \delta^{d_i} \tau^{t_1} \exp(-\delta^{c_i}) +
\sum_{i = h_2 + 1}^{h_3} n_i \delta^{d_i} \tau^{t_1} \exp\left[-\alpha_i(\delta - \varepsilon_i)^2 - \beta_i(\tau - \gamma_i)^2 \right] +
\sum_{i = h_3+1}^{h_4} n_i \delta^{d_i} \tau^{t_1} \exp\left[-\alpha_i(\delta - \varepsilon_i)^2 - \frac{1}{\beta_i(\tau - \gamma_i)^2 + b_i} \right]


Approximate Saturated Reduced Density
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

Expand Down
2 changes: 1 addition & 1 deletion idaes/models/properties/general_helmholtz/components/parameters/co2.json
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Original file line number Diff line number Diff line change
Expand Up @@ -300,7 +300,7 @@
"0": 78.63
},
"n": {
"0": 2.471
"0": 1.254
},
"type": 1
}
Expand Down
257 changes: 257 additions & 0 deletions idaes/models/properties/general_helmholtz/components/parameters/nh3.json
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Original file line number Diff line number Diff line change
@@ -0,0 +1,257 @@
{
"comp": "nh3",
"basic": {
"R": 0.48820939114,
"MW": 17.03052,
"T_star": 405.56,
"rho_star": 233.25,
"Tc": 405.56,
"rhoc": 233.25,
"Pc": 11363.4,
"Tt": 195.49,
"Pt": 6.055813,
"rhot_l": 733.8486491,
"rhot_v": 0.063731569,
"P_min": 6.055813,
"P_max": 1000000.0,
"rho_max": 904.8315276,
"T_min": 195.49,
"T_max": 725.0
},
"eos": {
"reference": [
"SKehui Gao (高克慧),Jiangtao Wu (吴江涛),Ian H. Bell, Allan H. Harvey, and Eric W. Lemmon (2023)",
" A Reference Equation of State with an Associating Term for Thermodynamic Properties of Ammonia"
],
"c": {
"6": 2,
"7": 2,
"8": 1
},
"d": {
"1": 4,
"2": 1,
"3": 1,
"4": 2,
"5": 3,
"6": 3,
"7": 2,
"8": 3,
"9": 1,
"10": 1,
"11": 1,
"12": 2,
"13": 2,
"14": 1,
"15": 3,
"16": 3,
"17": 1,
"18": 1,
"19": 1,
"20": 1

},
"t": {
"1": 1.0,
"2": 0.382,
"3": 1.00,
"4": 1.0,
"5": 0.677,
"6": 2.915,
"7": 3.51,
"8": 1.063,
"9": 0.655,
"10": 1.3,
"11": 3.1,
"12": 1.4395,
"13": 1.623,
"14": 0.643,
"15": 1.13,
"16": 4.5,
"17": 1.0,
"18": 4.0,
"19": 4.3315,
"20": 4.015
},
"n": {
"1": 0.006132232,
"2": 1.7395866,
"3": -2.2261792,
"4": -0.30127553,
"5": 0.08967023,
"6": -0.076387037,
"7": -0.84063963,
"8": -0.27026327,
"9": 6.212578,
"10": -5.7844357,
"11": 2.4817542,
"12": -2.3739168,
"13": 0.01493697,
"14": -3.7749264,
"15": 0.0006254348,
"16": -1.7359e-05,
"17": -0.13462033,
"18": 0.07749072839,
"19": -1.6909858,
"20": 0.93739074
},
"a": {
"9": 0.42776,
"10": 0.6424,
"11": 0.8175,
"12": 0.7995,
"13": 0.91,
"14": 0.3574,
"15": 1.21,
"16": 4.14,
"17": 22.56,
"18": 22.68,
"19": 2.8452,
"20": 2.8342
},
"b": {
"9": 1.708,
"10": 1.4865,
"11": 2.0915,
"12": 2.43,
"13": 0.488,
"14": 1.1,
"15": 0.85,
"16": 1.14,
"17": 945.64,
"18": 993.85,
"19": 0.3696,
"20": 0.2962
},
"bi":{
"19": 1.244,
"20": 0.6826
},
"g": {
"9": 1.036,
"10": 1.2777,
"11": 1.083,
"12": 1.2906,
"13": 0.928,
"14": 0.934,
"15": 0.919,
"16": 1.852,
"17": 1.05897,
"18": 1.05277,
"19": 1.108,
"20": 1.313
},
"e": {
"9": -0.0726,
"10": -0.1274,
"11": 0.7527,
"12": 0.57,
"13": 2.2,
"14": -0.243,
"15": 2.96,
"16": 3.02,
"17": 0.9574,
"18": 0.9576,
"19": 0.4478,
"20": 0.44689
},
"reference_state_offset": [

],
"n0": {
"1": -6.59406093943886,
"2": 5.60101151987913,
"3": 4.0,
"4": 2.224,
"5": 3.148,
"6": 0.9579
},
"g0": {
"4":1646,
"5":3965,
"6":7231
},
"last_term_ideal": 6,
"last_term_residual": [5, 8, 18, 20],
"phi_ideal_type": 4,
"phi_residual_type": 5
},
"aux": {
"reference": [
"Gao, Kehui, et al. A reference equation of state with an associating term for the thermodynamic properties of ammonia.",
" Journal of Physical and Chemical Reference Data 52.1 (2023)."
],
"delta_l_sat_approx": {
"c": 1,
"n": {
"1": 0.051236,
"2": 3.7925,
"3": -3.5929,
"4": 4.6409,
"5": -1.9893,
"6": 1.5978
},
"t": {
"1": 0.07,
"2": 0.46,
"3": 0.77,
"4": 1.05,
"5": 1.25,
"6": 8.0
},
"type": 1
},
"delta_v_sat_approx": {
"c": 1,
"n": {
"1": -0.089966,
"2": -3.8722,
"3": -8.1183,
"4": -25.293,
"5": -54.279,
"6": -400.83
},
"t": {
"1": 0.112,
"2": 0.473,
"3": 1.5,
"4": 3.875,
"5": 8.0,
"6": 20.0
},
"type": 2
}
},
"transport": {
"thermal_conductivity": {
"reference": [
"Monogenidou, S. A., Marc J. Assael, and Marcia L. Huber.",
"Reference correlation for the thermal conductivity of ammonia ",
"from the triple-point temperature to 680 K and pressures up to 80 MPa. ",
"Journal of Physical and Chemical Reference Data 47.4 (2018)."
]
},
"viscosity": {
"reference": [
"Fenghour, A., et al. The viscosity of ammonia.",
" Journal of Physical and Chemical Reference Data 24.5 (1995): 1649-1667."
]
},
"surface_tension": {
"reference": [
"Mulero, A., I. Cachadina, Parra, M., Recommended Correlations for the Surface ",
" Tension of Common Fluids, J. Phys. Chem. Ref. Data 41, 043105, (2012)."
],
"Tc": 405.4,
"s": {
"0": 102.8,
"1": -94.53
},
"n": {
"0": 1.211,
"1": 5.585
},
"type": 1
}
}
}
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