g-bauer
commented
2 years ago Hi Jackxi1024,
for your Python implementation you can use the equations for the Helmholtz energy contributions given in the appendix of [1] and our Python package for dual numbers [2] to circumvent implementing analytical derivatives. Otherwise, the partial derivatives can be carried out for the equations of the Helmholtz energy contributions as described for copolymers just like it was shown in the first PC-SAFT paper you mentioned.
I'm closing this issue since your question is not directly related to FeOs.
[1] Joachim Gross, Oliver Spuhl, Feelly Tumakaka, and Gabriele Sadowski Industrial & Engineering Chemistry Research 2003 42 (6), 1266-1274 DOI: 10.1021/ie020509y [2] https://github.com/itt-ustutt/num-dual
Dear doctor: I am trying to write a python program for copolymer PC-SAFT equation of state. In the article "Perturbed-Chain SAFT: An Equation of State Based on a Perturbation Theory for Chain Molecules", Professor Gross gave all expression of residual Helmholtz energy, density, compressibility factor, fugacity coefficient, residual enthalpy and entropy of homopolymer system. In the other article "Modeling Copolymer Systems Using the Perturbed-Chain SAFT Equation of State", he gave expressions of residual Helmholtz energy of comopolymer system, but did not provide expressions of other physical quantities. Can you provide expressions or codes of density, compressibility factor, fugacity coefficient, residual enthalpy and entropy of copolymer system without derivative term? Thank you very much.