Methodology to Predict Thermodynamic Data from Spectroscopic Analysis

Abstract

General rightsCopyright and moral rights for the publications made accessible in the public portal are retained by the authors and/or other copyright owners and it is a condition of accessing publications that users recognise and abide by the legal requirements associated with these rights. Users may download and print one copy of any publication from the public portal for the purpose of private study or research.  You may not further distribute the material or use it for any profit-making activity or commercial gain  You may freely distribute the URL identifying the publication in the public portal If you believe that this document breaches copyright please contact us providing details, and we will remove access to the work immediately and investigate your claim.

Isobaric Vapor–Liquid Equilibrium Prediction from Excess Molar Enthalpy Using Cubic Equations of State and PC-SAFT

“…UNIFAC (Do) though. In a more general case of alkane–ketone VLE predictions, an accurate alternative approach from MIR was demonstrated by ten Kate et al…”

“…Further developments in this direction such as feeding UNIFAC with group contribution terms based on COSMO-RS predictions might offer an interesting approach for the characterization of unparametrized groups. An approach proposed by ten Kate et al has demonstrated the feasibility of extracting nonideal behavior information from spectroscopic information alone. These authors showed, as an example, that liquid phase activity coefficients and VLE for binary mixtures of compounds for different molecular family combinations (e.g., alkanes–ketones, alcohols–ketones, and alkanes–alcohols) could be predicted accurately based on measured mid-infrared (MIR) spectra for these mixtures and a data-driven partial least-squares (PLS) model connecting the excess absorbance from the MIR spectrum to the Gibss excess energy ( g E ) of the mixture for that molecular family combination calibrated for only a limited number of different mixtures from the same molecular family combination .…”

Generalized Excess Spectroscopy

“…21 Very recently, it has been used to correlate activity coefficients of binary liquid mixtures. 22 It is applicable to molecular spectroscopy methods such as IR, Raman, UV− vis, and so on. Particularly for IR, this method is widely suitable, regardless of the near-infrared, mid-infrared, or farinfrared range.…”

“…It should be noted that, in addition to the resolution improvement feature, excess spectroscopy can also be used to judge the nonideality of mixtures ,− and to determine the selectivity of molecular interactions . Very recently, it has been used to correlate activity coefficients of binary liquid mixtures . It is applicable to molecular spectroscopy methods such as IR, Raman, UV–vis, and so on.…”

“…Particularly for IR, this method is widely suitable, regardless of the near-infrared, mid-infrared, or far-infrared range. In recent years, abundant interesting results of solution structures and molecular interactions have been obtained by employing the excess IR spectroscopy approach. ,,− …”