Journal of Molecular Structure (00222860)1326
In this study, we measured the density, ρ, and speed of sound, u, of pure propiophenone (PP) and 2-methyl-2-butanol (2M2B), as well as their binary mixture [xPP + (1-x)2M2B], across the entire composition range at temperatures from 298.15 to 313.15 K and ambient pressure (0.85 atm). The calculated excess molar volume, values, derived from experimental density data, were positive and increased with temperature. Conversely, the excess isentropic compressibility, derived from density and speed of sound data exhibited inverse behavior. Molecular dynamics simulations were employed for detailed molecular investigation. We determined and analyzed the density, ρ, mean square displacement, MSD, self-diffusion coefficient, D, activation energy, Ea, radial distribution function, RDF, angular distribution function, ADF, and combined distribution function, CDF, of the mixture and its components at various temperatures and mole fractions. Key findings include: 1) maximum diffusion occurred at mole fraction x = 0.1 and minimum at x = 0.9, 2) hydrogen bonding was most probable at a 180-degree angle, 3) 2M2B played a more significant role in the mixture's volumetric behavior, 4) the self-diffusion coefficient of pure 2M2B was higher than that of pure PP at all temperatures, and 5) PP molecules demonstrated stronger interactions with each other compared to their interactions with 2M2B molecules. © 2024
