Abstract

Solvent structure-making is an important feature of molecular organization in liquids as it shapes thermodynamic, dynamic and reactive properties. In this contribution, we present experimental and computational results on the solvation of ferulic acid in a series of solvents: the protic alcohols methanol, ethanol, and 2-propanol, and the aprotic solvents tetrahydrofuran (THF) and dimethyl sulfoxide (DMSO) [1]. Precise viscometric measurements over a broad temperature range reveal that ferulic acid acts as a structure-making solute across all investigated systems, while molecular dynamics simulations provide a molecular-level interpretation of these observations. The simulations reveal pronounced cross-species correlations and mixed clustering in protic solvents, which is further underlined by the analysis of hydrogen-bond dynamics and the long lifetimes of solute-solvent interactions, reflecting the dual donor-acceptor character of ferulic acid.

Building on these results, we will also briefly discuss ongoing computational work aimed at further examining viscosity in these systems. In particular, preliminary results from molecular dynamics simulations will be presented, including a comparison of different approaches for estimating viscosity.

References

[1] R. Tomaš, O. Politeo, M. Vraneš, M. Guettari, S. Herenda and M. Požar. Phys. Chem. Chem. Phys., 28, 7136-7147 (2026)