Por favor, use este identificador para citar o enlazar este ítem: http://hdl.handle.net/10259/4860
On the volumetric properties of 2-hydroxy ethylammonium formate ionic liquid under high-pressures: Measurement and molecular dynamics
Journal of Molecular Liquids. 2018, V. 266, p. 751-761
Fecha de publicación
This work aims to report not only the new measurement for densities of 2-hydroxy ethylammonium formate (2-HEAF) ionic liquid under high-pressures but also molecular dynamics considerations of nanoscopic characterization for physicochemical properties in the pressure range studied. High-pressure densities of 2-HEAF showed smooth trends with temperature and pressure variations. Measurements were carried out at temperatures T = (298.15 to 333.15) K and at pressures P = (0.1 to 40) MPa. The high-pressure densities of 2-HEAF have also been correlated by the use of Tait equation with AARD equal to 0.031% and the mechanical coefficients including the isothermal compressibility, isobaric expansivity and thermal pressure were estimated. Molecular dynamics simulations were carried out in the same pressure – temperature range as the experimental study. Force field was validated against experimental results and the microscopic structure was analyzed in terms of intermolecular interactions and their evolution with temperature and pressure.
Chemistry, Physical and theoretical
Versión del editor