RT info:eu-repo/semantics/article
T1 On the volumetric properties of 2-hydroxy ethylammonium formate ionic liquid under high-pressures: Measurement and molecular dynamics
A1 Hosseini, S. M.
A1 Aparicio Martínez, Santiago
A1 Alavianmehr, M. M.
A1 Khalifeh, R.
K1 Química física
K1 Chemistry, Physical and theoretical
AB 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.
PB Elsevier
SN 0167-7322
YR 2018
FD 2018-09
LK http://hdl.handle.net/10259/4860
UL http://hdl.handle.net/10259/4860
LA eng
NO Iran National Science Foundation for supporting this project via the grant number (INSF-96000966)
DS Repositorio Institucional de la Universidad de Burgos
RD 25-abr-2024