TY - JOUR
T1 - Computing solubility parameters of deep eutectic solvents from Molecular Dynamics simulations
AU - Seyed Salehi, Hirad
AU - Ramdin, Mahinder
AU - Moultos, Othonas A.
AU - Vlugt, Thijs J.H.
N1 - Accepted Author Manuscript
PY - 2019
Y1 - 2019
N2 - The solubility parameter (SP) of a solvent is a key property that measures the polarity and quantifies the ‘like-dissolves-like’ principle, which is an important rule in chemistry for screening solvents for separation processes. It is challenging to experimentally obtain solubility parameters of non-volatile solvents like ionic liquids (ILs), deep eutectic solvents (DESs), and polymers. Here, Molecular Dynamics (MD) simulations have been used to compute the Hildebrand and Hansen solubility parameters of DESs, which are green solvents with potential applications in many different fields. The results from MD simulations are compared with limited available experimental data and commonly used SP correlations for non-volatile solvents. Very limited information is available in literature for the vapor phase composition of DESs. Solubility parameters are computed based on the vaporization of hydrogen bond donor (HBD) and hydrogen bond acceptor (HBA) components of the DESs as well as clusters, consisting of HBD and HBA components. The relatively large SPs computed from MD indicate that the investigated choline chloride-based DESs are polar solvents. The values of SPs are not significantly affected by temperature. A comparison of vaporization enthalpies of HBD, HBA and clusters from the DES mixture suggests that it is more likely for HBD molecules to vaporize from the DES mixture and dominate the vapor phase.
AB - The solubility parameter (SP) of a solvent is a key property that measures the polarity and quantifies the ‘like-dissolves-like’ principle, which is an important rule in chemistry for screening solvents for separation processes. It is challenging to experimentally obtain solubility parameters of non-volatile solvents like ionic liquids (ILs), deep eutectic solvents (DESs), and polymers. Here, Molecular Dynamics (MD) simulations have been used to compute the Hildebrand and Hansen solubility parameters of DESs, which are green solvents with potential applications in many different fields. The results from MD simulations are compared with limited available experimental data and commonly used SP correlations for non-volatile solvents. Very limited information is available in literature for the vapor phase composition of DESs. Solubility parameters are computed based on the vaporization of hydrogen bond donor (HBD) and hydrogen bond acceptor (HBA) components of the DESs as well as clusters, consisting of HBD and HBA components. The relatively large SPs computed from MD indicate that the investigated choline chloride-based DESs are polar solvents. The values of SPs are not significantly affected by temperature. A comparison of vaporization enthalpies of HBD, HBA and clusters from the DES mixture suggests that it is more likely for HBD molecules to vaporize from the DES mixture and dominate the vapor phase.
KW - Deep eutectic solvents
KW - Molecular dynamics simulation
KW - Polarity
KW - Solubility parameters
KW - Vaporization enthalpy
UR - http://www.scopus.com/inward/record.url?scp=85066835926&partnerID=8YFLogxK
U2 - 10.1016/j.fluid.2019.05.022
DO - 10.1016/j.fluid.2019.05.022
M3 - Article
AN - SCOPUS:85066835926
SN - 0378-3812
VL - 497
SP - 10
EP - 18
JO - Fluid Phase Equilibria
JF - Fluid Phase Equilibria
ER -