I'm interested in applying Non-equilibrium Thermodynamcis for Glassy Polymer (NET-GP) [1] framework to Statistical Associating Fluid Theory (SAFT) variations. Although the NE-SAFT models were reported multiple times in the literature [2], none of them explained how to do this starting from equilibrium SAFT codes/programmes (such as Matlab, python). The papers generally just write "determined by numerical method" in MATLAB, which doesn't offer too much insights.
The biggest issue (that I can identify) is conventional equilibrium SAFT programmes takes temperature (T) and pressure (P) as independent variables, whereas in the NET-GP framework, the independent variables are instead be temperature (T) and another volume(V)-dependent variables (such as polymer volume or polymer density).
Given this information, how should I modify a conventional SAFT code to produce NE-SAFT? Is there a quick work around this (T,V) dependency? Or, would the only way be rewriting all SAFT equations to take (T,V) as indepedent variables?
[1] Data Nonequilibrium Lattice Fluids: A Predictive Model for the So...
[2] Article Modeling of carbon dioxide and water sorption in glassy poly...
Louis Nguyen To obtain Non-equilibrium (NE)-SAFT from an existing equilibrium SAFT code, various changes must be made to the code.
To begin, you would need to adjust the equations used in the SAFT model to account for the polymer volume (or polymer density) dependency on temperature and pressure. This would very certainly necessitate some adjustments to the mathematical form of the equations.
Second, you'd need to change the code's input such that temperature and volume-dependent variables may be provided as independent variables rather than temperature and pressure. This would very certainly necessitate changes to the input procedures and input storage.
Finally, the output routines would need to be modified to allow for the computation of thermodynamic parameters important to the NE-SAFT model, such as the equation of state, heat capacity, and internal energy.
It may be feasible to discover a faster workaround, but it is probable that making these changes to the current code would be easier and easier than trying to find a workaround. Changing the code directly ensures that the result is compatible with the NE-SAFT model.
It's also worth noting that these revisions will very certainly necessitate a solid grasp of the mathematical underpinnings of the SAFT model, as well as the alterations required to achieve the NE-SAFT model.
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