Camacho Vergara, Edgar L. published the artcileOn the study of the vapor-liquid interface of associating fluids with classical density functional theory, SDS of cas: 111-87-5, the main research area is vapor liquid interface density functional theory.
Classical d. functional theory (DFT) is applied to study the vapor-liquid interface of associating fluids. Our classical DFT implementation uses a Helmholtz free energy functional that reduces to the perturbed-chain statistical associating fluid theory (PC-SAFT) equation of state in the bulk limit. We apply a new association functional, presented in one of our previous works, based on the weighted d. approximation to calculate the interfacial tension of associating fluids and compare them with two of the most used association functionals from literature. It is found that classical DFT with the three association functionals and the current mol. parameters of PC-SAFT is not able to predict satisfactorily the interfacial tension of alkanols. Therefore, the exptl. interfacial tension of alkanols and some associating fluids is included in the determination of the pure mol. parameters of PC-SAFT. With this approach the determination of interfacial tension of pure associating fluids can be greatly improved with the new parameters, but at the expense of slightly higher deviations in the vapor pressure. The new parameters are tested for the determination of vapor-liquid equilibrium (VLE) and the prediction of interfacial tension of binary mixtures containing at least one associating compound Good agreement is found between exptl. data of VLE and interfacial tension of the binary mixtures and the three association functionals. Furthermore, we discuss about the limitations and capabilities of the current classical DFT implementation in the study of the vapor-liquid interface of associating fluids.
Fluid Phase Equilibria published new progress about Density. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, SDS of cas: 111-87-5.
Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts