Excess thermodynamic properties of the ethylene carbonate–trifluoroethyl methyl carbonate and propylene carbonate–trifluoroethyl methyl carbonate systems at T= (298.15 or 315.15) K

Naejus, Régine; Damas, Christine; Lemordant, Daniel; Coudert, Robert; Willmann, P.

doi:10.1006/jcht.2001.0877

Cited by 59 publications

(25 citation statements)

References 23 publications

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“…Ethylene carbonate is the only one demonstrating a large increase in entropy when LiF is dissolved: sol S 0 (LiF/EC) = 84.2 J K −1 mol −1 . Owing to the high symmetry of the molecule, EC is a structured solvent as indicated by the Kirkwood parameter value (g = 1.41 [11]) which is more than unity. In the solid state and, to a lesser extent, in solution, EC molecules are associated in pairs of opposite dipole moments like ␥-butyrolactone [13].…”

Section: H2omentioning

confidence: 99%

“…Polar solvents exhibit also a dipole moment which helps to dissolve salts by means of Van der Waals ion-dipole interactions as well as Lewis acid-base interactions. The electrostatic factor, f, (which is the product of dipole moment and dielectric constant), the molar polarization, P M , the Hildebrand parameter, ı, [10] and the Kirkwood parameter, g, [11], are also useful tools to analyse the solvating power of compounds. The solubility parameters of the alkylcarbonates under study are summarized in Table 3.…”

Section: Lif Solubilitiesmentioning

confidence: 99%

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Thermodynamic of LiF dissolution in alkylcarbonates and some of their mixtures with water

Jones

Anouti

Caillon-Caravanier

et al. 2009

Fluid Phase Equilibria

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Section: H2omentioning

confidence: 99%

Section: Lif Solubilitiesmentioning

confidence: 99%

Thermodynamic of LiF dissolution in alkylcarbonates and some of their mixtures with water

Jones

Anouti

Caillon-Caravanier

et al. 2009

Fluid Phase Equilibria

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“…Presumably, the steric hindrance due to the presence of the methyl group in PC is responsible for its weaker structuredness respect to that of ethylene carbonate [33].…”

Section: Solubility Of Electrolytes and Ion Solvation In Pcmentioning

confidence: 99%

The Solvation of Anions in Propylene Carbonate

et al. 2015

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“…50 To calculate the activity coefficients, we place a single molecule of cation/anion at the center of a simulation cell with sides 20Å × 20Å × 20Å and calculate the electrolyte effect on solvation free energies (∆∆Ω) as a function of the electrolyte concentration (c ∞ i ). The mean activity coefficient is then calculated using equations (53) and (54). We consider two systems: electrolytes in aqueous and non-aqueous solvents which show negative and positive deviations from ideal solutions.…”

Section: A Activity Coefficientsmentioning

confidence: 99%

Practical Approach to Large-Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling Density Functional Theory

et al. 2020

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We present the implementation of a hybrid continuum-atomistic model for including the effects of surrounding electrolyte in large-scale density functional theory (DFT) calculations within the onetep linear-scaling DFT code, which allows the simulation of large complex systems such as electrochemical interfaces. The model represents the electrolyte ions as a scalar field and the solvent as a polarisable dielectric continuum, both surrounding the quantum solute. The overall energy expression is a grand canonical functional incorporating the electron kinetic and exchange correlation energies, the total electrostatic energy, entropy and chemical potentials of surrounding electrolyte, osmotic pressure, and the effects of cavitation, dispersion and repulsion. The DFT calculation is performed fully self-consistently in the electrolyte model, allowing the quantum mechanical system and the surrounding continuum environment to interact and mutually polarize. A bespoke parallel Poisson-Boltzmann solver library, dl mg, deals with the electrostatic problem, solving a generalized Poisson-Boltzmann equation. Our model supports open boundary conditions, which allows the treatment of molecules, entire biomolecules or larger nanoparticle assemblies in electrolyte. We have also implemented the model for periodic boundary conditions, allowing the treatment of extended systems such as electrode surfaces in contact with electrolyte. A key feature of the model is the use of solute-size and solvation-shell-aware accessibility functions that prevent the unphysical accumulation of electrolyte charge near the quantum solute boundary. The model has a small number of parameters-here we demonstrate their calibration against experimental mean activity coefficients. We also present an exemplar simulation of a 1634-atom model of the interface between a graphite anode and LiPF 6 electrolyte in ethylene carbonate solvent. We compare the cases where Li atoms are intercalated at opposite edges of the graphite slab and in solution, demonstrating a potential application of the model in simulations of fundamental processes in Li-ion batteries.

show abstract

Excess thermodynamic properties of the ethylene carbonate–trifluoroethyl methyl carbonate and propylene carbonate–trifluoroethyl methyl carbonate systems at T= (298.15 or 315.15) K

Cited by 59 publications

References 23 publications

Thermodynamic of LiF dissolution in alkylcarbonates and some of their mixtures with water

Thermodynamic of LiF dissolution in alkylcarbonates and some of their mixtures with water

The Solvation of Anions in Propylene Carbonate

Practical Approach to Large-Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling Density Functional Theory

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