René's URL Explorer Experiment

{"@context":"https://schema.org","@type":"DiscussionForumPosting","headline":"How can the binary parameters _epsilon_k_ab_ and _kappa_ab_ be explicitly submitted for a mixture?","articleBody":"Dear all,\n\nwe are developing a Python program for calculating LLE using FeOs for PC-SAFT calculations of chemical potential. In our case: One component has both a negative and positive association site. The other component only has a negative association site. \n\nShort Python example:\n`hmf = PureRecord(identifier=Identifier(name=\"HMF\"), molarweight=126.11, model_record=PcSaftRecord(m=2.72266, sigma=3.83791, epsilon_k=433.125, kappa_ab=0.0052651, epsilon_k_ab=2524.61, na=1, nb=1))`\n`mthf = PureRecord(identifier=Identifier(name=\"MTHF\"), molarweight=86.132, model_record=PcSaftRecord(m=2.7191, sigma=3.6567, epsilon_k=265.09, kappa_ab=0, epsilon_k_ab=0, na=0, nb=1))`\n`pures = [hmf, mthf]`\n\nIn order to take the induced association in the mixture into account, we would like to explicitly specify _epsilon_k_ab_ and _kappa_ab_ as parameters for the mixture between the two components. However, when creating the equation of state we were not able to find a way for submitting _epsilon_k_ab_ and _kappa_ab_ to the PcSaftParameters object.\n\nShort Python example (unfortunately, this formulation didnt work and only adopts k_ij and not the other two parameters):\n`binary = BinaryRecord(id1=Identifier(name=\"HMF\"),\tid2=Identifier(name=\"MTHF\"),model_record=PcSaftBinaryRecord(k_ij=0.015, kappa_ab=0.50, epsilon_k_ab=1800.0))`\n`params = PcSaftParameters.from_records(pures, [binary])`\n`eos = EquationOfState.pcsaft(params)`\n\nHow can we access the modelRecord constructor to submit the binary parameters _epsilon_k_ab_ and _kappa_ab_ for a mixture to the PC-SAFT EoS?\n\nThanks for your help!\n\nBest regards,\nMoritz","author":{"url":"https://github.com/moritzhs6","@type":"Person","name":"moritzhs6"},"datePublished":"2025-12-03T13:30:12.000Z","interactionStatistic":{"@type":"InteractionCounter","interactionType":"https://schema.org/CommentAction","userInteractionCount":1},"url":"https://github.com/325/feos/issues/325"}