Viscosity and Interfacial Tension of Binary Mixtures Consisting of an n-Alkane, Branched Alkane, Primary Alcohol, or Branched Alcohol and a Dissolved Gas Using Equilibrium Molecular Dynamics Simulations

Abstract This study aims to characterize binary mixtures consisting of a liquid with dissolved gas by determining their dynamic viscosity and interfacial tension using equilibrium molecular dynamics (EMD) simulations in the temperature range between (298 573) K for solute mole fractions up 0.20. With help systematic variation solvent molecules, influence characteristics, e.g., form size, shape, or polarity, on thermophysical properties is discussed. For this, eight different alkanes alcohols carbon number 12 40 as solvents seven solutes hydrogen, helium, methane, water, nitrogen, monoxide, dioxide are studied. Using EMD simulations, determined slightly compressed phase close saturation conditions. Simulations at vapor–liquid-equilibrium (VLE) performed determine calculate molecules vapor–liquid interface. To check applicability data from this work compared experimental same similar solvents. The results show that impact strongly depending its characteristics. example, containing He usually within combined uncertainties ones pure solvent. In contrast, dissolving CO 2 leads pronounced reduction both comparable fractions. characteristics solvent, chain length shown mainly polarity influences viscosity.