Molecular modelling simulations to predict density and solubility parameters of ionic liquids

Derecskei, Bela; Derecskei‐Kovacs, Agnes

doi:10.1080/08927020802412362

Cited by 43 publications

(26 citation statements)

References 24 publications

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“…Hence, molecular simulation can be a powerful tool to estimate the polarity of a solvent by the computation of the dispersion, polar, and hydrogen bonding contributions of the solubility parameter. Molecular simulations have indeed been used to compute the SPs of ionic liquids, organic solvents, pharmaceuticals, and polymers [31,[57][58][59][60], as well as to compute a variety of properties and analyze the structure of DESs [61][62][63][64]. To the best of our knowledge, Molecular Dynamics (MD) simulations have not been used previously to compute SPs of DESs.…”

Section: Introductionmentioning

confidence: 99%

Computing solubility parameters of deep eutectic solvents from Molecular Dynamics simulations

Salehi

Ramdin

Moultos

et al. 2019

Fluid Phase Equilibria

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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.

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Section: Introductionmentioning

confidence: 99%

Computing solubility parameters of deep eutectic solvents from Molecular Dynamics simulations

Salehi

Ramdin

Moultos

et al. 2019

Fluid Phase Equilibria

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“…The Hildebrand solubility parameter is derived from the cohesive energy density of the compound, which in turn is derived from the heat of vaporization

δ = \sqrt{Δ E_{ced}} = {true[\frac{Δ H_{normalv} - R T}{V_{normalm}} true]}^{\frac{true}{1}}

where, δ is the Hildebrand solubility parameter; Δ E ced is the cohesive energy density; Δ H v is the enthalpy of vaporization; R is the universal gas constant; T is the absolute temperature, and V m is the molar volume.…”

Section: Theorymentioning

confidence: 99%

Solvent evaluation for desulfurization and denitrification of gas oil using performance and industrial usability indices

et al. 2015

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A new strategy for screening of solvents for sulfur, nitrogen, and aromatic compounds removal from gas oil is presented. This ranking is based on comparative assessment of solvents' capacity, selectivity, performance, and newly defined industrial usability indices. Twenty eight solvents comprising of six most widely used industrially proven conventional solvents and 22 imidazolium-based ionic liquids solvents were selected to illustrate the strategy. The solvents were ranked for removal of sulfur compounds namely benzothiophene, dibenzothiophene and their alkylated derivatives, and nitrogenous compounds namely quinoline, indole and carbazole from gas oil. Performance index (P I ) which combines the effect of both capacity and selectivity seems to be better index than individual capacity and selectivity indices to rank the solvents. Industrial usability index (S IUI ) of solvents which includes P I and process complexity factor for solvent recovery section seems more practical and realistic criteria for solvent assessment.

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“…However, in ionic liquids, the ionic interactions are expected to be strong. Derecskei and Kovacs 45 performed molecular simulation runs in order to calculate thermodynamic properties of pure ionic liquids. Among other properties, they calculated the dispersive and the electrostatic component of the solubility parameter for several ionic liquids.…”

Section: Solubility Parametermentioning

confidence: 99%

Equation-of-state modeling of mixtures with ionic liquids

Tsioptsias

Tsivintzelis

Panayiotou

2010

Phys. Chem. Chem. Phys.

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A non-electrolyte equation-of-state model was used to describe the phase behavior of binary systems containing alkyl-methyimidazolium bis(trifluoromethyl-sulfonyl)imide ionic liquids. A methodology is suggested for modeling this phase behavior by using the Non-Random Hydrogen-Bonding (NRHB) model. According to this methodology, the scaling constants of the ionic liquid are calculated using limited available experimental data on liquid densities and Hansen's solubility parameters, while all electrostatic interactions (polar, hydrogen bonding and ionic) are treated as strong specific interactions. Using the aforementioned methodology, the model is applied to describe the vapor-liquid and the liquid-liquid equilibria in mixtures of ionic liquids with various polar or quadrupolar solvents at low and high pressures. In all cases, one temperature-independent binary interaction parameter was used. Accurate correlations were obtained for the majority of the systems, both, for vapor-liquid and liquid-liquid equilibria.

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Molecular modelling simulations to predict density and solubility parameters of ionic liquids

Cited by 43 publications

References 24 publications

Computing solubility parameters of deep eutectic solvents from Molecular Dynamics simulations

Computing solubility parameters of deep eutectic solvents from Molecular Dynamics simulations

Solvent evaluation for desulfurization and denitrification of gas oil using performance and industrial usability indices

Equation-of-state modeling of mixtures with ionic liquids

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