@@ -40,61 +40,6 @@ PathSim-Chem extends the [PathSim](https://github.com/pathsim/pathsim) simulatio
4040pip install pathsim-chem
4141```
4242
43- ## Quick Example
44-
45- Compute the vapor pressure of water at 100 °C using the Antoine equation:
46-
47- ``` python
48- from pathsim_chem.thermodynamics import Antoine
49-
50- # Antoine coefficients for water (NIST)
51- antoine = Antoine(a0 = 23.2256 , a1 = 3835.18 , a2 = - 45.343 )
52-
53- # Evaluate at 373.15 K
54- antoine.inputs[0 ] = 373.15
55- antoine.update(None )
56- P_sat = antoine.outputs[0 ] # ≈ 101325 Pa
57- ```
58-
59- Use activity coefficients in a simulation:
60-
61- ``` python
62- from pathsim_chem.thermodynamics import NRTL
63-
64- # Ethanol-water NRTL model
65- nrtl = NRTL(
66- x = [0.4 , 0.6 ],
67- a = [[0 , - 0.801 ], [3.458 , 0 ]],
68- c = [[0 , 0.3 ], [0.3 , 0 ]],
69- )
70-
71- # Evaluate at 350 K
72- nrtl.inputs[0 ] = 350
73- nrtl.update(None )
74- gamma_ethanol = nrtl.outputs[0 ]
75- gamma_water = nrtl.outputs[1 ]
76- ```
77-
78- ## Modules
79-
80- | Module | Description |
81- | ---| ---|
82- | ` pathsim_chem.thermodynamics.correlations ` | 16 pure component property correlations (Antoine, Wagner, etc.) |
83- | ` pathsim_chem.thermodynamics.averages ` | 10 mixing rules for calculation of averages |
84- | ` pathsim_chem.thermodynamics.activity_coefficients ` | NRTL, Wilson, UNIQUAC, Flory-Huggins |
85- | ` pathsim_chem.thermodynamics.equations_of_state ` | Peng-Robinson, Soave-Redlich-Kwong |
86- | ` pathsim_chem.thermodynamics.corrections ` | Poynting correction, Henry's law |
87- | ` pathsim_chem.thermodynamics.fugacity_coefficients ` | RKS, PR, and virial fugacity coefficients |
88- | ` pathsim_chem.thermodynamics.enthalpy ` | Excess enthalpy and enthalpy departure functions |
89- | ` pathsim_chem.thermodynamics.reactions ` | Equilibrium constants, rate constants, power-law rates |
90- | ` pathsim_chem.tritium ` | GLC, TCAP, bubbler, splitter blocks for tritium processing |
91-
92- ## Learn More
93-
94- - [ Documentation] ( https://docs.pathsim.org/chem ) — API reference and examples
95- - [ PathSim] ( https://github.com/pathsim/pathsim ) — the core simulation framework
96- - [ Contributing] ( https://docs.pathsim.org/pathsim/latest/contributing ) — how to contribute
97-
9843## License
9944
10045MIT
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