Python Chemical Thermodynamics for Process Modeling

Python Chemical Thermodynamics for Process Modeling (PyCTPM) is an open-source package which can be used to estimate thermodynamic properties in a typical process modeling.

The current version consists of methods for estimation of gas properties as:

1. Diffusivity coefficient (DiCo)

2. Heat capacity at constant pressure (Cpp)

3. Thermal conductivity (ThCo)

4. Viscosity (Vi)

The above thermodynamic properties can be estimate for single and multi-component systems.

Note:

DiCo-MIX is the Diffusivity coefficient for a multi-component system

Example

You can also run PyCTPM on Google Colaboratory as:

1- Example 1

Getting started

You can install this package

pip install PyCTPM

Documentation

PyCTPM can be initialized as follows:

1- COMPONENT SELECTION

In order to define these components: H2; CO2; H2O; CO; CH3OH; DME

this code is automatically converted to python as:

# component list

compList = ["H2","CO2","H2O","CO","CH4O","C2H6O"]

2- OTHER PROPERTIES

# Mole fraction of each component is defined as an element in a python list as:

MoFri = [0.50, 0.25, 0.0001, 0.25, 0.0001, 0.0001]



# temperature [K]

T = 523



# pressure [Pa]

P = 3500000



# model input

modelInput = {

    "components": compList,

    "MoFri": MoFri,

    "params": {

        "P": P,

        "T": T,

    },

    "unit": "SI",

    "eq": 'DEFAULT'

}

Note:

The modelInput keys, unit and eq, they should be set as above in the current version.

3- ESTIMATE PROPERTIES

# import package/module

import PyCTPM

from PyCTPM import thermo, thermoInfo, PackInfo



# version

print("PyCTPM version: ", PyCTPM.__version__)



# description

print("PyCTPM description: ", PyCTPM.__description__)



# component available in the database

PackInfo.components()



# property

PackInfo.properties()



# property list

propNameList = ["MW", "Tc", "Pc", "w", "dHf25", "dGf25"]



for i in range(len(propNameList)):

    print(thermo(propNameList[i], modelInput))



# property info

# all property info

print(thermoInfo('ALL'))



# one property

for i in range(len(propNameList)):

    print(thermoInfo(propNameList[i]))



# diffusivity coefficient of components in the mixture

res = thermo("DiCo-MIX", modelInput)

# log

print("Dij: ", res)



# heat capacity of components at desired temp [kJ/kmol.K]

res = thermo("Cpp", modelInput)

# log

print("Cpp: ", res)



# mean heat capacity of components at desired temp (Tref = 25 C) [kJ/kmol.K]

res = thermo("Cpp-MEAN", modelInput)

# log

print("Cpp-MEAN: ", res)



# mixture heat capacity of components at desired temp (Tref = 25 C) [kJ/kmol.K]

res = thermo("Cpp-MIX", modelInput)

# log

print("Cpp-MIX: ", res)



# thermal conductivity of components in the mixture [W/m.K]

res = thermo("ThCo", modelInput)

# log

print("ThCoi: ", res)



# thermal conductivity in the mixture [W/m.K]

res = thermo("ThCo-MIX", modelInput)

# log

print("ThCo-MIX: ", res)



# viscosity of components [Pa.s]

res = thermo("Vi", modelInput)

# log

print("Vi: ", res)



# viscosity mixture [Pa.s]

res = thermo("Vi-MIX", modelInput)

# log

print("Vi-MIX: ", res)

FAQ

For any question, you can contact me on LinkedIn or Twitter.

Authors

• @sinagilassi