Elucidating the Thermophysical Behavior of MDEA+1-Alkanol Mixtures: Integrating Theory and Experiment

This investigation examines the thermophysical properties of N-methyldiethanolamine (MDEA) and various short-chain alcohols, ranging from 1-propanol to 1-hexanol, within the temperature range of 293.15 to 323.15 K and 0.1 MPa pressure. Furthermore, the research delineates the impact of alkyl chain elongation in 1-alkanols on the diminution of intermolecular forces, providing valuable implications for understanding molecular structures. Additionally, the researchers have employed the principles of Free Volume Theory (FVT) principles to facilitate a nuanced understanding of viscosity variations in the individual components and their composite mixtures. The close alignment between the FVT predictions and the empirical findings, as exemplified by the mere 1.91% deviation observed in the viscosity measurements of the MDEA and 1-butanol mixture, underscores the precision of this theoretical approach in modeling mixture behaviors relevant to the molecular structures. By leveraging the combined strengths of Density Functional Theory (DFT) and experimental methodologies, this investigation has elucidated the molecular interactions and thermodynamic characteristics that govern the behavior of MDEA and 1-alkanol mixtures under diverse conditions. The DFT analyses have shed light on the electronic configurations and intermolecular forces. At the same time, the experimental observations have illustrated how temperature and molecular composition influence the physicochemical properties of these mixtures.