Work

Correlatability of Thermodynamic and Spectroscopic Ideal and Real Behavior: Excess Gibbs Energy vs Raman Spectra

Year: 2025

Type: article

Abstract: High Resolution Image Download MS PowerPoint Slide We analyze whether Raman spectra of various binary mixtures are related to their thermodynamic properties, specifically the molar excess Gibbs energy g E and the activity coefficients γ i . Our analysis focuses on the intensity of excess molar Raman spectra, excess partial molar Raman spectra, and the shifts in peak positions. The results show that the summed absolute intensities of the excess molar Raman spectra and the excess partial molar Raman spectra do not correlate with the excess Gibbs energy g E or the activity coefficients γ i . In addition, we find that peak shifts in Raman spectra do not necessarily reflect thermodynamic deviations from ideal behavior. Significant peak shifts can occur even in mixtures that thermodynamically are close to ideal. These results are relevant for the development of predictive models that aim to infer thermodynamic properties from Raman spectra.

Source: Industrial & Engineering Chemistry Research

DOI: 10.1021/acs.iecr.5c02469

Authors: Miriam Willger, Andreas Siegfried Braeuer

Institution: TU Bergakademie Freiberg

Language: English

Topic: Thermodynamic properties of mixtures

Subfield: Fluid Flow and Transfer Processes

Field: Chemical Engineering

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $4,500

Funder: Deutsche Forschungsgemeinschaft