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oai:riubu.ubu.es:10259/48602021-11-29T12:03:29Zcom_10259_4323com_10259_5086com_10259_2604col_10259_4330

00925njm 22002777a 4500 dc Hosseini, S. M. author Aparicio Martínez, Santiago author Alavianmehr, M. M. author Khalifeh, R. author 2018-09 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. 0167-7322 http://hdl.handle.net/10259/4860 10.1016/j.molliq.2018.06.074 On the volumetric properties of 2-hydroxy ethylammonium formate ionic liquid under high-pressures: Measurement and molecular dynamics