Transport Properties Of Binary Mixtures Research Articles

Study on the molecular interactions of binary mixtures of N-methyl benzyl amine with halo methane’s through thermodynamic properties and correlation with the Jouyban–Acree model

ABSTRACT The thermodynamic and transport properties of binary mixtures of N-methyl benzyl amine (NMBA) with halo methane compounds at temperatures from 303.15 K to 313.15 K were investigated. The study analysed the excess molar volume, excess isentropic compressibility, deviation in viscosity, and excess Gibbs free energy for activation of viscous flow using measured densities (ρ), viscosities (η), and speeds of sound (u). The research also examined the impact of the inductive effect on excess properties concerning intermolecular attractive forces between the respective constituents. Furthermore, the Jouyban–Acree model was employed to correlate density, speed of sound, and viscosity with composition and obtained good agreement.

Single Cationic Conduction Under Anion-Blocking Conditions in Sodium Ionic Liquids: Na[((FSO2)2N) x ((CF3SO2)(FSO2)N)1−x ]

There is a demand for low-melting-point molten-salt electrolytes with high thermal and electrochemical stability for the development of high-performance sodium-ion batteries. Mixing sodium bis(fluorosulfonyl)amide (NaFSA) and sodium (fluorosulfonyl)(trifluoromethylsulfonyl)amide (NaFTA) results in a large depression in their melting points. In this study, the phase behavior and Na+ transport properties of binary mixtures of NaFSA and NaFTA were investigated. The mixture of NaFSA and NaFTA with a molar ratio of 8:2 has a melting temperature (T m) of 363 K, successfully achieving an ionic liquid consisting of single cationic (Na+) salts. This mixture easily forms a super-cooled liquid. The ionic conductivity (σ) of Na[(FSA)0.8(FTA)0.2] continuously varied from above T m to below T m, obeying the Vogel–Tamman–Fulcher equation, which coincides with its super-cooling nature. The ionic conductivity and apparent Na+ transference number (t Na+) under anion-blocking conditions at T m approached 10−3 S cm−1 and 0.92, respectively.

Phase Behaviors and Ion Transport Properties of LiN(SO<sub>2</sub>CF<sub>3</sub>)<sub>2</sub>/Sulfone Binary Mixtures

Highly concentrated Li salt/aprotic solvent solutions are promising electrolytes for next-generation batteries. Understanding the Li+ ion transport process is crucial for designing novel battery electrolytes. In this study, we systematically investigated the phase behavior, solvate structures, and Li+ transport properties of binary mixtures comprising lithium bis(trifluoromethanesulfonyl)amide (LiTFSA) and various sulfones, such as sulfolane (SL), 3-methyl sulfolane (MSL), dimethyl sulfone (DMS), ethyl methyl sulfone (EMS), and ethyl isopropyl sulfone (EiPS). Except for the MSL system, the [LiTFSA]/[sulfone] = 1/2 mixtures remained in a liquid state at room temperature, thus enabling a systematic comparison of the Li+ transport properties in the highly concentrated electrolytes. In highly concentrated liquid electrolytes, Li+ ions diffuse by exchanging ligands (sulfone and TFSA). Li+ ions diffuse faster than TFSA in all electrolytes except the EiPS-based electrolyte at a composition of [LiTFSA]/[sulfone] = 1/2, resulting in high Li+ transference numbers. SL-based electrolytes show higher ionic conductivity and Li+ transference numbers than other sulfone-based electrolytes. Consequently, sulfone solvents with compact molecular sizes and low energy barriers of conformational change are favorable for enhancing the Li+ ion transport in the electrolytes.

Modeling of transport properties of binary mixtures including ionic liquids based on their experimental estimation

Abstract Transport properties of selected imidazolium ionic liquids (1-ethyl-3-methylimidazolium acetate, [emim][ac], and 1-butyl-3-methylimidazolium trifluoromethanesulfonate, [bmim][triflate]) as well as of binary mixtures of these ILs with water and ethanol were estimated experimentally. Density data were obtained within the temperature range of 293.15—333.15 K and used for the excess molar volume calculations. For the binary mixtures comprising selected ionic liquids and water/ethanol, partial molar volumes of mixture components were computed and the excess molar volume variation with the mixture composition was correlated using the Redlich-Kister equation. Dependence of viscosity on the binary mixture composition and temperature was described using the Jouyban-Acree model. These data form a base for the assessment of OPEX connected with transportation of mixtures containing these ionic liquids.

Thermodynamic and transport properties of binary mixtures containing N-Ethylethanamine and (C5 − C9) 1-Alkanol: PC-SAFT model

ABSTRACT Thermodynamic and transport properties for the binary mixtures of N-Ethylethanamine (EEA) with 1-pentanol up to 1-nonanol at temperatures 298.15 K, 308.15 K, and 318.15 K were reported in this study. Calculation of the excess molar volumes exhibits that the considered mixtures have a negative deviation from the Raoult’s Law. Deviation from ideality increases as the alkyl chain increases. Strong molecular interactions occur in the above binary mixtures due to the formation of hydrogen bonds, dipole-dipole interactions and dispersive forces. Obtaining results were analysed to gain information about the liquid structure in the binary mixtures. The investigation has shown that increasing the alcohol chain length reinforces the strength of intermolecular forces between EEA and 1-alkanol. The perturbed chain statistical association fluid theory (PC-SAFT) with the correlative ability was implemented to the densities of the binary mixtures, and outcomes of this theory indicate that the agreement between experimental data and calculated values is reasonable. Maximum deviation was found for the binary mixtures EEA + 1-hexanol with the absolute average deviation of 0.016.

Computational analysis of conductivity contributions in an ionic liquid mixture of 1-ethyl-3-methylimidazolium dicyanamide and tetrafluoroborate

Ionic liquid mixtures not only possess the well-known advantages of pure ionic liquids, but allow for a continuous and very exact fine-tuning of physico-chemical properties. Molecular dynamics simulations are a valuable tool for understanding the molecular processes that govern the behavior of IL mixtures. Considering electrochemical applications, especially the accurate prediction of dynamics is of great interest. In this work, we investigate mass and charge transport properties of binary mixtures of 1-ethyl-3-methylimidazolium tetrafluoroborate [C2mim][BF4] and 1-ethyl-3-methylimidazolium dicyanamide [C2mim][N(CN)2]. Due to the high statistical accuracy required for the reliable calculation of transport properties, we employ a coarse-grained model of the ionic liquids which is validated by comparison to experimental data. Via calculation of the non-Gaussian parameter, we find that the dynamics in this ionic liquid mixture are heterogeneous for all ion species. To elucidate how the constituents of the mixture influence overall dynamics, separate contributions of the ion species to the total conductivity are analyzed.

Studies on Thermodynamic and Transport Properties of Binary Mixtures Containing Alcohols and Aniline

Experimental values of density and viscosity were measured for pure aniline, 2-propanol, 2-butanol, and 2-pentanol, along with their binary mixtures with aniline over the entire range of mole fraction at the temperatures 293.15–323.15 K. Excess molar volumes and viscosity deviation were calculated from the experimental data of density and viscosity and show negative values for all binary mixtures. Free-volume theory was coupled with the PC-SAFT model for calculation of viscosities of pure fluids and their binary mixtures. In all cases, this model is provided satisfactory performance, and the maximum of average absolute deviation is 2.38%.

Thermophysical and transport properties of binary mixtures containing triethylene glycol and alcohols at different temperatures

Densities and viscosities have been measured for the binary mixtures of triethylene glycol with + 2-propanol, 2-butanol and 2-pentanol over the entire range of mole fraction at T = 293.15–323.15 K. From experimental data, the excess molar volume, thermal expansion coefficient, excess thermal expansion coefficient and deviation in viscosity were calculated. The experimental results have been discussed in terms of molecular interactions and formation of molecular complexes between unlike molecules. Influence of temperature and carbon chain length of alcohols on mentioned properties was discussed. Moreover, the friction theory coupled with PC-SAFT equation of state was applied to produce the viscosities of pure data and binary mixtures.

Thermodynamic and transport properties of binary mixtures; friction theory coupled with PC-SAFT model

Density and viscosity measurements were performed on binary liquid mixtures of diethylamine and 2-propanol, 2-butanol and 2-pentanol at temperatures (293.15 to 323.15)K and ambient pressure. Using these experimental data, excess molar volumes VmE, and viscosity deviations Δη, have been calculated. Results were analyzed to gain insight about liquid mixture interactions. Also the friction theory founded on the PC-SAFT model was used to calculate the viscosities of binary mixtures. The model, which links viscosity to the repulsive and attractive pressure terms of the PC-SAFT model, performs very well in all cases, with a global average absolute deviation of 3% and shows predictive capabilities for heavier compounds.

Experimental study of thermodynamic and transport properties of binary mixtures of poly(ethylene glycol) diacrylate and alcohols at different temperatures

Experimental density r, refractive index nD and viscosity h data of three binary systems of poly(ethylene glycol) diacrylate (PEGDA) + ethanol, + 1-propanol, and + 1-butanol were measured at eight temperatures from (288.15 to 323.15) K, with temperature step of 5 K, and at atmospheric pressure. The experimental data were correlated as a function of PEGDA mole fraction and temperature. Densities and refractive indices of the investigated mixtures could be fitted well with exponential function vs. composition, including temperature dependence of parameters, while in the case of viscosities polynomial function fits well over a mixture?s composition. In the case of temperature correlation, all three properties (?, ln? and nD) exhibit linear trend. The viscosity modeling was performed using four models: UNIFAC-VISCO, ASOG-VISCO, Mc-Allister and Teja-Rice. For application of UNIFAC-VISCO model interaction parameters of following groups were determined: CH2=CH/CH3, CH2=CH/CH2, CH2=CH/OH, CH2=CH/CH2O and CH2=CH/COO. Also, in the same way binary interaction parameters used in ASOG-VISCO of the following groups were determined: CH2=CH/CH2, CH2=CH/OH, CH2=CH/CH2O and CH2=CH/COO.

Volumetric, acoustic and transport properties of binary mixtures of benzyldimethylammonium based ionic liquids with N,N-dimethylformamide at temperature from 293.15 to 328.15 K

The experimental density, ρ, speed of sound, u and viscosity, η values as a function of ionic liquid concentration, m for binary mixtures (benzyldimethylammonium propionate/benzyldimethylammonium hexanoate+N,N-dimethylformamide) were measured at T=293.15 to 328.15K and at atmospheric pressure. Apparent molar volumes, Vϕ, and apparent molar isentropic compressibilities, Ks,ϕ, have been determined from the experimental densities and speed of sound and fitted to a Redlich–Mayer equation for the calculation of limiting parameters (Vϕ∞ and Kϕ∞). The calculated Vϕ∞ and Kϕ∞ values indicate that ionic liquid–molecular solvent interactions are stronger for benzyldimethylammonium hexanoate (BDMAH) in DMF than the benzyldimethylammonium propionate (BDMAP) in DMF mixtures. The limiting apparent molar expansibilities, α at each temperature for both ionic liquids in DMF have positive values. The viscosity data have been analyzed using the Jones–Dole equation, and the derived parameters B and A have also been interpreted in terms of ion–solvent and ion–ion interactions.

Chelate effects in glyme/lithium bis(trifluoromethanesulfonyl)amide solvate ionic liquids. I. Stability of solvate cations and correlation with electrolyte properties.

To develop a basic understanding of a new class of ionic liquids (ILs), "solvate" ILs, the transport properties of binary mixtures of lithium bis(trifluoromethanesulfonyl)amide (Li[TFSA]) and oligoethers (tetraglyme (G4), triglyme (G3), diglyme (G2), and monoglyme (G1)) or tetrahydrofuran (THF) were studied. The self-diffusion coefficient ratio of the solvents and Li(+) ions (Dsol/DLi) was a good metric for evaluating the stability of the complex cations consisting of Li(+) and the solvent(s). When the molar ratio of Li(+) ions and solvent oxygen atoms ([O]/[Li(+)]) was adjusted to 4 or 5, Dsol/DLi always exceeded unity for THF and G1-based mixtures even at the high concentrations, indicating the presence of uncoordinating or highly exchangeable solvents. In contrast, long-lived complex cations were evidenced by a Dsol/DLi ∼ 1 for the longer G3 and G4. The binary mixtures studied were categorized into two different classes of liquids: concentrated solutions and solvate ILs, based on Dsol/DLi. Mixtures with G2 exhibited intermediate behavior and are likely the borderline dividing the two categories. The effect of chelation on the formation of solvate ILs also strongly correlated with electrolyte properties; the solvate ILs showed improved thermal and electrochemical stability. The ionicity (Λimp/ΛNMR) of [Li(glyme or THF)x][TFSA] exhibited a maximum at an [O]/[Li(+)] ratio of 4 or 5.

A Study of Acoustical and Transport Properties of Binary Mixtures of Dimethyl Sulphoxide and Acetonitrile with Water at 303.15 K

A Study of Acoustical and Transport Properties of Binary Mixtures of Dimethyl Sulphoxide and Acetonitrile with Water at 303.15 K

Excess Transport Properties of Binary Mixtures of Quinoline with Xylenes at Different Temperatures

The ultrasonic velocity and density of binary liquid mixtures of quinoline with o-xylene, m-xylene, and p-xylene have been measured over the entire range of composition at = 303.15, 308.15, 313.15, and 318.15 K. Using these data, various parameters like adiabatic compressibility (β), intermolecular free length (), and acoustic impedance () and some excess parameters like excess adiabatic compressibility (), excess intermolecular free length (), excess acoustic impedance (), and excess ultrasonic velocity () have been calculated for all the three mixtures. The calculated deviations and excess functions have been fitted to Redlich-Kister polynomial equation. The observed deviations have been explained on the basis of the intermolecular interactions present in these mixtures.

Transport Properties of Binary Mixtures of Carbon Dioxide and 1-Butyl-3-methylimidazolium Hexafluorophosphate Studied by Transient Grating Spectroscopy

Transient grating spectroscopy was applied to measurements of sound velocity and thermal diffusivity in binary mixture solutions of carbon dioxide (CO(2)) and 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIm][PF(6)]) along the saturated line of CO(2) at 40 degrees C up to 20.0 MPa. The sound velocity decreased more than 10% by increasing the pressure to 10 MPa, and the pressure effect was very small above 10 MPa. The change in the thermal diffusivity was small. The translational diffusion coefficients of carbon monoxide, diphenylacetylene (DPA), and diphenylcyclopropenone (DPCP) were also determined. The diffusion coefficients increased up to 10 MPa, and the pressure effect was almost saturated above 10 MPa. The pressure dependence of the diffusion coefficients of DPCP and DPA was larger than that of carbon monoxide. The results are discussed in relation with the viscosity change caused by applying pressure.

Calculation of transport properties and intermolecular potential energy function of the binary mixtures of H 2 with Ne, Ar, Kr and Xe by a semi-empirical inversion method

The present paper contains inspection of the improved corresponding states principle for transport properties of hydrogen and the binary mixtures of hydrogen with Ne, Ar, Kr and Xe. The set of corresponding states parameters has been defined by a complex numerical analysis of a carefully selected body of experimental data. The obtained correlations for the reduced orientation-averaged diffusion and viscosity collision integrals are restricted to low densities in a temperature range from T = ɛ/ k to the onset of ionization. These equations have been inverted directly to give the isotropic and effective intermolecular potential energy curve for binary mixtures of H 2 with Ne, Ar, Kr and Xe corresponding to the viscosity collision integrals. The results are then used to obtain the best Morse-Spline-Van der Waals (MSV) potential parameters. Our inverted potential energies have been compared with experimental intermolecular potentials that were obtained by molecular beam scattering and infrared spectroscopic measurements. In this research, the Chapman–Enskog and Wang Chang-Uhlenbeck-de Boer (WCUB) version of kinetic theory have been used in conjunction with our inverted potential energies to reproduce viscosity, diffusion, thermal conductivity and thermal diffusion factor of binary mixtures of H 2 with Ne, Ar, Kr and Xe in a wide temperature range for equimolar composition. As the deviation plots illustrate, our obtained intermolecular potential energies (on the basis of the algorithm presented in the inversion process) represent the low-density transport properties of binary mixtures of H 2 with Ne, Ar, Kr and Xe within their expected experimental uncertainties. Close agreement between the predicted values and the literature results of transport properties demonstrates the predictive power of the inversion scheme.

Thermodynamic and transport properties of binary mixtures of dimethyl sulfoxide with t-butyl alcohol, butyl acetate, 2-butanone and butyl amine at different temperatures

Densities and viscosities of binary mixtures of dimethyl sulfoxide (DMSO) with tert-butyl alcohol, butyl acetate, butanone, and butyl amine were determined over the entire range of mole fractions at temperatures of 298.15, 308.15, and 318.15 K. At each temperature, the excess molar volume (V E ), viscosity deviations (Δη), and Gibbs excess free energy of activation for viscous flow (ΔG *E ) have been investigated from these measured density (ρ) and viscosity (η) values. The experimental viscosity data were correlated by means of the equations of Grunberg-Nissan, Tamura and Kurata, and Hind et al. The deviations have been fitted to a Redlich-Kister equation, and the results are discussed in terms of molecular interactions and structural effects.

Studies on Thermodynamic and Transport Properties of Binary Mixtures of Acetonitrile with Some Cyclic Ethers at Different Temperatures by Volumetric, Viscometric, and Interferometric Techniques

Densities and viscosities of the binary mixtures of acetronitrile with tetrahydrofuran, 1,3-dioxolane, and 1,4-dioxane were measured over the entire range of composition at (298.15, 308.15, and 318.15) K. Ultrasonic speeds of these binary mixtures have also been measured at 298.15 K. From the experimental data, values of excess molar volumes (V E), viscosity deviations (Δη), and deviations in isentropic compressibility (ΔKs) have been calculated. These results were fitted to Redlich−Kister polynomial equation. The density and viscosity data were analyzed by some semiempirical viscosity models, and the results have been discussed in terms of molecular interactions and structural effects. The excess properties were found to be either negative or positive depending on the molecular interactions and the nature of liquid mixtures. To explore the nature of the interactions, various thermodynamic parameters (e.g., intermolecular free length, specific acoustic impedance, etc.) have also been derived from the density and ultrasonic speed data.

Thermodynamic and transport properties of binary mixtures containing 1,3-dioxolane

This paper reports density and viscosity measurements for the binary mixtures of cyclopentane or cyclohexane or benzene with 1,3-dioxolane at 283.15, 298.15, and 313.15 K. From the experimental data, excess volumes and excess viscosities were calculated and the results were fitted to a Redlich–Kister-type equation. The results are discussed in terms of molecular interactions. The Prigogine–Flory–Patterson and Blomfield–Dewan theories were used to analyze the results at 298.15 K.

Transport properties of nonequilibrium gas mixtures.

Transport properties of binary mixtures of diatomic gases in vibrational nonequilibrium are analyzed and the corresponding terms are established. In order to solve the Boltzmann equation, a generalized Chapman-Enskog method is used, valid whatever the degree of nonequilibrium, contrarily to previous analyses in which only the extreme regimes were considered, at weak or strong nonequilibrium, and generally for pure gases only. The transport coefficients, first written in terms of collision integrals, are finally expressed as functions of macroscopic quantities, known or experimentally attainable, following Mason and Monchick type approximations and with the harmonic-oscillator model. Finally, examples of calculations are given for ${\mathrm{N}}_{2\mathrm{\ensuremath{-}}}$${\mathrm{H}}_{2}$ and ${\mathrm{O}}_{2\mathrm{\ensuremath{-}}}$${\mathrm{N}}_{2}$ mixtures. Results are in good agreement with available experimental data. Comparisons with approximate formulas, extensively used in the literature, show also that, at least for the investigated mixtures, the use of these formulas seems roughly justified.