Thermophysical Properties and Barker–Henderson Perturbation Modeling of 2-(Dimethylamino)ethanol + 1-Alkanol (C5–C10) Mixtures

Thermophysical behavior and molecular interactions in acetonitrile-tertiary alkanolamine mixtures.

The thermophysical behavior and molecular origins of dynamic viscosity (η) non-ideality in binary mixtures of acetonitrile (ACN) with six tertiary alkanolamines, namely dimethylethanolamine (DMEA), dimethylpropan-1-olamine (DMPA-1), dimethylpropan-2-olamine (DMPA-2), methyldiethanolamine (MDEA), ethyldiethanolamine (ED...

Microscopic Structure and Macroscopic Properties of Mesitylene and 2-Alkanol Binary Mixtures: A Combined Experimental, Molecular Dynamics, and DFT Study.

This study provides a detailed microscopic and macroscopic investigation into the intermolecular interactions and thermophysical properties of binary mixtures containing mesitylene and a homologous series of 2-alkanols (from 2-propanol to 2-octanol). A combined approach utilizing molecular dynamics (MD) simulations, de...

High-Pressure Density Measurements and Modeling of Hydrocarbons: 1-Hexene, 2,4-Dimethylhexane, 2,2,4-Trimethylpentane, and n-Heptane

Liquid densities of the hydrocarbons 1-hexene, 2,4-dimethylhexane, 2,2,4-trimethylpentane, and n-heptane were measured over a wide range of temperatures (293.15 K to 393.15 K) and pressures (up to 120 MPa), substantially extending the state range covered by previously available literature data. The density data were mo...

Density and Viscosity of Ethyl Isobutyrate + 2-Alkanol Mixtures: Experimental Measurements and RM-NTGC Modeling

Low-temperature dynamics of dilute 1-butyl 1-methyl pyrrolidinium [dicyanamide]/γ-butyrolactone systems: a combined experimental and computational study.

Ionic liquids (IL) and molecular solvents have been increasingly used in combination to design systems with improved physicochemical and electrochemical properties. This has been primarily achieved by overcoming the commonly viscous nature of pure IL systems through screening ionic interactions via the addition of a di...

Eutectic and Non‐Eutectic Behavior of Binary Mixtures of Tetrabutylammonium Bromide With Polybasic Carboxylic Acids: Experimental and DFT Study

The structural and electronic properties of 1:1 complexes of tetrabutylammonium bromide (TBAB) with oxalic, adipic, succinic, and citric acids were investigated using density functional theory (DFT) at the B3LYP‐D3/6‐311++G(d,p) level. The molecular electrostatic potential surface analysis was employed to identify...