Mixing Rules Research Articles

Measuring the solubility of tacrolimus in supercritical carbon dioxide (binary and ternary systems), comparing the performance of machine learning models with conventional models

The solubility of tacrolimus in a supercritical carbon dioxide (SC-CO2) with and without co-solvent (ternary and binary system) was investigated. The experimental conditions include the temperatures of 308 to 338 K and the pressures of 12 to 30 MPa were considered. The values of tacrolimus solubilization in SC-CO2 in binary and ternary systems were from 0.416 × 10−5 to 1.589 × 10−5 and from 0.389 × 10−4 to 0.875 × 10−4, respectively. The obtained results presented that adding a co-solvent (ethanol) could affect tacrolimus solubility significantly, the mole fraction of tacrolimus in SC-CO2/co-solvent under all experimental conditions was at least 4.9 more than that of SC-CO2 alone. The correlation of the solubility data was achieved by three distinct methods: (1) SRK EoS with van der Waals (vdW2) and Wong-Sandler (WS) as mixing rules, (2) solution theory, (3) empirical and (4) machine learning based models. The analysis of variance (ANOVA) results showed that Sparks et al. (AIC −817.05, and AARD 5.08 %) and Bian et al. (AIC −815.77 and AARD 5.17 %) models could correlate the experimental data of tacrolimus in SC-CO2 with more accuracy, as compared to the other empirical models. Sodeifian and Sajadian model with AARD% and AIC of 2.99 and −726.22, respectively, has acted as the most accurate empirical model in ternary system. The solution theory was able to calculate the solubility for the tacrolimus-SC-CO2-ethanol system with high accuracy (AARD, % 4.85, AIC −701.41, F value 169.70 and Radj 0.9622). Also, the Gradient Boosting model (AARD accurately predicted the outcomes with perfect accuracy for binary and ternary systems. Finally, total (ΔHtotal, 23.21 cal/mol), solvation (ΔHsol, −19.47 cal/mol) and vaporization (ΔHvap, 42.68 cal/mol) enthalpies were obtained by using an energy term in Chrastil and Bartle models.

Density of pure and mixed NaCl and CaCl2 aqueous solutions at 293 K to 353 K and 0.1 MPa: an integrated comparison of analytical and numerical data

This study reports on newly acquired density data of synthetically prepared pure and mixed NaCl and CaCl2 aqueous solutions that span a wide range of geothermally encountered concentrations and mixing ratios. The analytical data are provided for the temperature range of 293–353 K at ambient pressure. For the reproduction of that data, PHREESCALE was used. The predictive potential of this numerical tool regarding the density of geothermal fluids of known composition was the major target herein. As a result, the measured data are in good agreement with previous analytical studies found in the literature. Possible sources of errors are discussed in this paper. Density data of the mixed solutions at temperatures other than ambient are unique and close existing data gaps. The numerical model reproduces the newly measured and already existing density data within an error band of approximately 1%. For further use in geothermal applications, this can be considered an excellent agreement. Moreover, the model yields a direct calculation of density without the need to establish complex empirical equations of state and mixing rules. Finally, sensitivity calculations performed with a thermal–hydraulic (TH) numerical reservoir model demonstrate the required accuracy of fluid density for reliably predicting the long-term performance of deep geothermal energy systems. In terms of the productivity index and the timing of thermal breakthrough it shows that the present analytical and numerical uncertainty in density is small enough to reliably state both reservoir parameters.

Vapor-liquid equilibria for the CO2 + trimethoxymethylsilane and CO2 + triethoxymethylsilane systems under high-pressure conditions

New binary isotherms are crucial for designing chemical separation processes within supercritical carbon dioxide (CO2) + trialkoxysilane systems. Vapor-liquid equilibria (VLE) were investigated for two-component systems, trimethoxymethylsilane + CO2 and triethoxymethylsilane + CO2, at five temperatures (313.2, 333.2, 353.2, 373.2, and 393.2 K) and pressures up to 14.07 MPa using a synthetic high-pressure phase equilibria apparatus. The pressure-temperature (P-T) plot indicates that the critical mixture curve lies between the critical points of CO2 and the trialkoxysilane compounds. The solubility of trimethoxymethylsilane and triethoxymethylsilane in CO2 increased with increasing temperature at constant pressure, following a type-I phase behavior characteristic. The experimentally observed VLE values of the CO2 + trialkoxysilane systems were correlated using the Peng-Robinson equation of state with binary parameters (kij and ηij) in the conventional mixing rule. The model accuracy was validated by calculating the average relative deviation percentage for the pressure of the binary systems, resulting in values of 4.98% for the trimethoxymethylsilane + CO2 system and 3.64% for the triethoxymethylsilane + CO2 system. The estimated variables fell within reasonable limits and showed no significant differences between the predicted and observed VLE data for both systems.

Thermodynamic modelling of systems involved in natural gas dehydration with triethylene glycol using a group contribution association model

Natural gas (NG) dehydration through absorption into Triethylene Glycol (TEG) is one of the most important applications in the NG industry. The optimal design of the TEG dehydration process requires a deep understanding of the thermodynamic behavior of mixtures containing TEG, water, hydrocarbons, and other compounds present in natural gas. In this work, the recently developed Universal Mixing Rule – Cubic Plus Association (UMR-CPA) group contribution equation of state (EoS) is extended to these systems. UMR-CPA combines the PR-CPA EoS with the UNIFAC group contribution activity coefficient model through the Universal Mixing Rules. Parameters for pure water, TEG and NG components were determined by accurately fitting vapor pressure, density and heat capacity data. For non-associating compounds, the model leads to overall deviations of 1.2 % in vapor pressures and 6.1 % in isobaric heat capacities. Water properties are also quite accurately described, with overall deviations of approximately 0.4 %, 1.2 % and 5.7 % in vapor pressures, liquid densities and isobaric heat capacities, respectively. The model was then applied to mixtures of water and TEG with gases and hydrocarbons by correlating the proper group interaction parameters. Very satisfactory results were obtained for both vapor-liquid and liquid-liquid phase equilibria in these systems, where also an adequate reproduction of the minimum of hydrocarbon solubility in water was noted. Finally, the UMR-CPA EoS was further validated through the prediction of the phase behavior of ternary systems including TEG and/or water and NG compounds. Very good predictions were achieved for the low TEG and water content in the vapor phase of the TEG-H2O-CH4 ternary system, with absolute deviations of around 0.05 and 23.26 ppm, respectively. Overall, the model yields accurate predictions, suggesting its suitability for designing the TEG dehydration process.

Thermal conductivity measurements of liquid ethane and ethane + propane binary mixtures

Based on the transient hot-wire apparatus, the thermal conductivity of ethane was measured in the temperature range of 146–247 K and pressure < 14 MPa in the liquid phase. The thermal conductivity of ethane + propane binary mixture was measured in the temperature range of 156–288 K and pressure < 25 MPa in the liquid phase. The mole fractions of ethane in binary systems are 0.198, 0.525, and 0.736. The deviation between experimental results and REFPROP calculation falls within 3 % of ethane and mixture. Subsequently, the previous established thermal conductivity model, derived from dimensional analysis, was employed to predict the thermal conductivity of n-alkanes mixture. The mixture critical parameters were obtained first by the mixing rules, and the thermal conductivity of the mixture were calculated. Comparisons were made between the experimental data of ethane and the previously constructed n-alkane model, resulting in an average absolute relative deviation (AARD) of 4.42 %. Similarly, the experimental data of the ethane + propane mixture was compared with the mixture prediction model proposed in this study, yielding an AARD of 1.92 %. The relative deviation between experimental data and model calculations demonstrates good consistency.

Can liquid-liquid equilibria be predicted by the combination of a cubic equation of state and a [formula omitted] model not suitable for liquid-liquid equilibria?

In modern versions of cubic equations of state (EoS), the mixing rules for EoS parameters are derived from an activity coefficient model using either the Huron-Vidal or the Zero Reference Pressure (ZRP) approach. As it is a fact that Wilson's activity coefficient model cannot predict liquid-liquid equilibria (LLE), this article attempts to answer the question: if Wilson's model is coupled with a cubic EoS, is the resulting model capable of predicting LLE?This question is actually becoming increasingly important as recent EoS rely on such a coupling (e.g., the tc-PR EoS). We show that although Wilson's model is mathematically unable to predict instable liquid phases, this is not true for Wilson-EoS models (i.e., EoS incorporating Wilson's model). However, it is also shown that the capacity of Wilson-EoS to predict LLE depends not only on the approach chosen (Huron-Vidal or ZRP) but also on mixture characteristics (such as the ratio of covolumes, the ratio of critical attractive parameters, the binary interaction parameters etc.).

Modeling and Analysis of Resistance-Sensing Characteristics for Two-Way Shape Memory Alloy-Based Deep-Sea Actuators

Deep-sea actuators based on shape memory alloys (SMAs) are an emerging frontier field of multidisciplinary crossover, and the resistive sensing characteristics are the basis for the drive control of SMA deep-sea actuators. The resistance and resistivity of SMAs are complex and highly dependent on temperature and stress, and there is no complete description of SMAs for extreme environments of high pressure, low temperature, and high salinity in the deep sea. In this study, the logistic function is introduced to improve the kinetic equation of phase transition, and the macromechanical model, the law of resistance, and the resistivity mixing rule are integrated to model and analyze the resistive self-awareness characteristics of two-way shape memory alloy deep-sea actuators. The complex coupling relationships among resistance, strain, stress, resistivity, and temperature under constant load conditions are investigated, and the validity of the resistance-sensing model is verified by the water bath cycling test. The results show that the predicted values of the model agree well with the measured values. The self-perceived relationship between the resistance and deformation of the two-way shape memory alloy can be effectively expressed, which provides theoretical model support for the design of memory alloy deep sea actuators and sensorless drive control.

Comparisons between full molecular dynamics simulation and Zhang's multiscale scheme for nanochannel flows.

In a very small surface separation, the fluid flow is actually multiscale consisting of both the molecular scale non-continuum adsorbed layer flow and the intermediate macroscopic continuum fluid flow. Classical simulation of this flow often takes over large computational source and is not affordable owing to using molecular dynamics simulation (MDS) to model the adsorbed layer flow, if the flow field size is on the engineering size scale such as of 0.01-10mm or even bigger like occurring in micro or macro hydrodynamic bearings. The present paper uses full MDS to validate Zhang's multiscale flow model, which yields the closed-form explicit flow equations respectively for the adsorbed layer flow and the intermediate continuum fluid flow. Here, full MDS was carried out for the pressure-driven flow of methane in the nano slit pore made of silicon respectively with the channel heights 5.79nm, 11.57nm, and 17.36nm. According to the number density distribution, the flow areas were respectively discriminated as the adsorbed layer zone and the intermediate fluid zone. The values of the characteristic parameters for Zhang's multiscale scheme were extracted from full MDS and input to Zhang's multiscale flow equations respectively for calculating the flow velocity profile and the volume flow rates of the adsorbed layers and the intermediate fluid. It was found that for these three channel heights, the flow velocity profiles calculated from Zhang's model approximate those calculated from full MDS, while the total flow rates through the channel calculated from Zhang's model are close to those calculated from full MDS. The accuracy of Zhang's multiscale flow model is improved with the increase of the channel height. The recent modification of the optimized potential for liquid simulation (MOPLS) model was used to calculate the interaction force between two methane molecules. In order to calculate the interaction force between the wall atoms and the methane molecules accurately, our previous non-equilibrium multiscale MDS was used. The interaction forces between the methane molecule and the wall atom were obtained from the coupled potential function by the L-B mixing rule when the fluid molecules arrived at near wall. The methane molecule diameter was obtained from the radial distribution function by using equilibrium MDS under the same initial conditions. The local viscosities across the adsorbed layer were obtained from the local velocity profile by using the Poiseuille flow method. The motion equation of the methane molecule was solved by the leapfrog method. The temperature of the simulation system was checked by Bhadauria's method, i.e., the system temperature was rectified by the velocities in the y- and z-directions. The flow velocity distributions across the channel height and the volume flow rates through the channel were also calculated from Zhang's closed-form explicit flow equations respectively for the adsorbed layer flow and the intermediate fluid flow. The results respectively obtained from full MDS and Zhang's multiscale flow equations were then compared.

Vibration analysis of functionally graded carbon nanotube‐reinforced composite open cylindrical shells with damping film embedded

AbstractIn the present study, a discrete layer model was established to explore the vibration performance of Functionally Graded Carbon Nanotube‐Reinforced Composite (FG‐CNTRC) open cylindrical shells with damping film embedded based on the first‐order shell theory. There are four configurations of stacking arrangements considered for FG‐CNTRC open cylindrical shells with damping film embedded. The equivalent structural parameters of the top and bottom FG‐CNTRC panels are generated by implementing the extended mixing rule. Governing equations are derived based on the Hamilton principle and solved with the Naiver solution. Subsequently, after verifying the validity of this paper's solution by comparing it with the published literature, a parametric elaborated investigation discloses the variation patterns of vibration performance of four FG‐CNTRC open cylindrical shells with damping film embedded. The conclusions of the study can be used as a useful guide about open cylindrical composite shell structures with the design of high strength and damping.Highlights Discrete layer vibration model was bulit based on first‐order shell theory. Vbration performance of FG‐CNTRC open sandwich shells was studied. Variation patterns of frequency and loss factor was disclosed.

Accounting for black carbon refractive index in atmospheric radiation

AbstractBecause of the fractal aggregated structure of black carbon (BC), black carbon refractive index measurements are difficult. There are substantial differences among the over 40 existing measurement schemes and no two schemes are the same. Three typical BC refractive index schemes are chosen to explore the difference in black carbon optical properties and the consequences of the radiative effect. Two schemes are widely used in climate models, and the third is from a newer measurement in 2016. It is shown that black carbon optical properties are sensitive to different refractive indices. The relative differences in extinction coefficient and single scattering albedo can be over 100%. In addition, by using Maxwell–Garnett and Bruggeman mixing rules, it has been found that the effect of internal mixing on aerosol optical properties depends strongly on the choice of refractive index. Using a one‐dimensional radiative transfer model under clear‐sky conditions, we demonstrate that the choice of black carbon refractive index influences the inferred radiative effect. Using the more recent (2016) scheme for pure black carbon can increase the top‐of‐atmosphere radiative effect by 20% relative to the currently widely used lowest‐absorbing scheme. For internally mixed aerosol, the sign of the radiative effect can change depending on which refractive index is used.

Selectivities of Carbon Dioxide over Ethane in Three Methylimidazolium-Based Ionic Liquids: Experimental Data and Modeling.

This work focused on the solubility of ethane in three promising ionic liquids {1-Hexyl-3-methylimidazolium bis(trifluormethylsulfonyl) imide [HMIM][Tf2N], 1-Butyl-3-methyl-imidazolium dimethyl-phosphate [BMIM][DMP], and 1-Propyl-3-methylimidazolium bis(trifluoromethyl-sulfonyl)-imide [PMIM][Tf2N]}. The solubilities were measured at 303.15 K to 343.15 K and pressures up to 1.4 MPa using a gravimetric microbalance. The overall ranking of ethane solubility in the ionic liquids from highest to lowest is the following: [HMIM][Tf2N] > [PMIM][Tf2N] > [BMIM][DMP]. The Peng-Robinson equation of state was used to model the experimental data using three different mixing rules: van der Waals one, van der Waals two, and Wong-Sandler mixing rules combined with the Non-Random Two-Liquid model. The average absolute deviations for the three mixing rules for the ionic liquids at the three temperatures were 4.39, 2.45, and 2.45%, respectively. Henry's Law constants for ethane in [BMIM] [DMP] were the highest (lowest solubility) amongst other ionic liquids studied in this work. The solubility ranking for the 3 ILs was confirmed by calculating their overall polarity parameter (N) using COSMO-RS. The selectivity of CO2 over C2H6 was estimated at three temperatures, and the overall ranking of the selectivity was in the following order: [PMIM][Tf2N] > [BMIM][DMP] > [HMIM][Tf2N] > Selexol. Selexol is an efficient and widely used physical solvent in gas sweetening. It has lower selectivity than the three ionic liquids studied. [PMIM][Tf2N], a promising solvent, has the highest selectivity among the three ILs studied and would, therefore, be the best choice if, in addition to carbon dioxide capture, ethane co-absorption was to be avoided. The enthalpy and entropy of solvation at infinite dilution were also estimated.

Solubility measurement of Ceftriaxone sodium in SC-CO2 and thermodynamic modeling using PR-KM EoS and vdW mixing rules with semi-empirical models

The complete investigation of the solubility of Ceftriaxone sodium drug has not yet been conducted. This communication investigates the solubility of Ceftriaxone sodium drug in supercritical CO2 (SC-CO2) for the first time. The drug solubility measurements were performed using utilizing UV–vis analysis under different operation conditions (at P (bar) = 120–270 and T (K) = 308–338). The results demonstrated that the solubility of Ceftriaxone sodium ranged from 0.90 × 10−6 to 8.01 × 10−6. The mole fraction solubility of Ceftriaxone sodium increases proportionally with an increase in the pressure, while maintaining a constant temperature. However, a crossover was noted. The solubility behavior of Ceftriaxone sodium drug in SC-CO2 was modeled by Peng-Robinson equation of state (PR EoS) with Kwak-Mansoori and van der Waals mixing rules and seven semi-empirical correlations (Bian et al., Kumar-Johnston, Chrastil, Garlapati-Madras, Bartle et al., Sung-Shim and Sodeifian et al.,). The vaporization, total and solvation enthalpies of the Ceftriaxone sodium/SC-carbon dioxide system were obtained by KJ, Chrastil, and Bartle et al. correlations. The evaluation of two methods was performed by absolute average relative deviation (AARD%). Both models exhibited a satisfactory level of agreement with the experimental data. Finally, PR/KM EoS and the Chrastil models, with AARD% values of 8.70 % and 8.10 % respectively, showed superior precision in accurately fitting the solubility data.

Experimental and thermodynamic modelling of hydrate dissociation conditions for CO[formula omitted] + propane mixtures

The possibility of hydrate formation poses a central issue for Carbon Capture and Storage (CCS) and Enhanced Oil Recovery with Water-Alternating-Gas (EOR/WAG) injection projects. In most of the cases, however, the available fluid for this purpose consists of a CO2-rich stream containing contaminants such as hydrocarbons and permanent gases. As a result, there is a growing interest in evaluating the effect of small impurities concentrations on the phase behaviour of such streams. This work investigates the impact of propane as a promoter in carbon dioxide hydrate formation, covering a concentration range in the feed gas phase between 10 and 69% on mole basis. The study also considers the Lw-LCO2-H region, taking into account liquid and supercritical transportation commonly encountered in CCS projects. Additionally, a procedure to estimate uncertainties in the graphical determination of the dissociation temperature and pressure is discussed. The thermodynamic modelling approach includes three different modifications of cubic equations of state (CEoS): asymmetric mixing rule, advanced Huron-Vidal mixing rule, and cubic-plus-association approach. An alternative procedure based on setting different sets of CO2 Kihara’s parameters when shifting between structures was also used. While satisfactory average temperature deviations were obtained for those equations of state, maximum deviation between calculated and experimental temperatures spanned from 0.5 to 2.5 K, depending on the thermodynamic model.

Enhancing the Quality of Polypropylene Recyclates: Predictive Modelling of the Melt Flow Rate and Shear Viscosity.

The extensive use of polypropylene (PP) in various industries has heightened interest in developing efficient methods for recycling and optimising its mixtures. This study focuses on formulating predictive models for the Melt Flow Rate (MFR) and shear viscosity of PP blends. The investigation involved characterising various grades, including virgin homopolymers, copolymers, and post-consumer recyclates, in accordance with ISO 1133 standards. The research examined both binary and ternary blends, utilising traditional mixing rules and symbolic regression to predict rheological properties. High accuracy was achieved with the Arrhenius and Cragoe models, attaining R2 values over 0.99. Symbolic regression further enhanced these models, offering significant improvements. To mitigate overfitting, empirical noise and variable swapping were introduced, increasing the models' robustness and generalisability. The results demonstrated that the developed models could reliably predict MFR and shear viscosity, providing a valuable tool for improving the quality and consistency of PP mixtures. These advancements support the development of recycling technologies and sustainable practices in the polymer industry by optimising processing and enhancing the use of recycled materials.

High-pressure phase equilibrium for carbon dioxide solubility with biofuels: Experimental and thermodynamic insights in 2,5-dimethylfuran and methyl levulinate

The solubility of carbon dioxide in two solvents, 2,5-dimethylfuran and methyl levulinate, were measured to high pressure, up to 9.1 MPa, at three different temperatures (283.15, 303.15 and 323.15) K. The new data were measured using both the isothermal synthetic technique and the variable volume synthetic method. Two methods were utilised to provide a level of data validation. The uncertainties in the measured data were critically estimated. The experimental phase equilibrium data were modeled using the Peng-Robinson equation of state and the Wong-Sandler mixing rule with a single set of binary interaction parameters for each system. The data indicated that the solubility of carbon dioxide in both 2,5-dimethylfuran and methyl levulinate at high pressures was relatively low, suggesting a low capacity of these biofuels to dissolve carbon dioxide at high pressure.

Experimental and thermodynamic study of amyl acetate, amyl acetoacetate, and isoamyl acetoacetate in CO2 solvent

Acetate ester compounds find widespread use in various applications such as surface coatings, ink formulations, pharmaceuticals, and adhesives. It is essential to investigate the phase transition behavior of amyl acetate, amyl acetoacetate, and isoamyl acetoacetate in high-pressure supercritical CO2 (SC-CO2). The vapor-liquid equilibria (VLE) of the SC-CO2 + amyl acetate, SC-CO2 + amyl acetoacetate, and SC-CO2 + isoamyl acetoacetate systems were examined at different temperatures (313.2 ≤ T ≤ 393.2 K) and pressures (1.67 ≤ P ≤ 20.76 MPa). The solubility curve of these systems shows Type-I phase behavior, and the critical points of these binary mixtures were observed between the critical properties of the pure components involved in the systems. The solubility of amyl acetate, amyl acetoacetate, and isoamyl acetoacetate in the SC-CO2 + amyl acetate, SC-CO2 + amyl acetoacetate, and SC-CO2 + isoamyl acetoacetate systems increases with increasing temperature at constant pressure. The two-parameter model of Peng-Robinson equation of state along with a mixing rule, accurately correlated the phase transition behavior and critical mixtures curves for all three systems. The binary interaction parameters (BIPs) were adjusted, and the minimum root mean square deviation percentage was identified for all three systems. The calculated error% was found to be within reasonable limits, with values of 4.95 %, 3.93 %, and 4.18 % for SC-CO2 + amyl acetate, SC-CO2 + amyl acetoacetate, and SC-CO2 + isoamyl acetoacetate systems, respectively. Furthermore, the interaction parameters for the SC-CO2 + amyl acetoacetate mixture was found to be temperature-dependent, and the tested linear regression correlation coefficient for the BIPs parameters of (kij) and (ηij) are 0.98533 and 0.99083, respectively. This is the first research study on the phase behavior of acetate ester compounds in SC-CO2 solvents, and the results have a significant impact on industries at different operating conditions.

Nonlinear vibrations of variable speed rotating graphene platelets reinforced blades subjected to combined parametric and forced excitation

It is generally acknowledged that the disturbance of rotating speed will cause parametric resonance for blades, and the presence of rotor displacement also can make the blade vibrate transversely. However, the coupled resonance mechanism of blades under the combined action of rotating speed disturbance and rotor displacement is not yet clear. To answer this question, this article investigates the nonlinear coupled resonance behavior of rotating blades in two cases: typical tuned (the frequency ratio of parametric and forced excitations equals 2:1) and frequency ratio detuned. A nonlinear vibration equation for rotating blades is established based on Euler beam theory in conjunction with geometric nonlinearity. The mixing rule and modified Halpin-Tsai model are used to calculate the effective properties of GPLRMF materials. Subsequently, using the method of varying amplitudes (MVA), an approximate analytical solution of the coupled resonance response is derived, the Jacobian matrix is used to determine the stability of non-trivial solutions, and the accuracy of the analytical results is verified with the aid of numerical solutions. Finally, the steady-state response of typical tuned and detuned coupled resonance is analyzed, and the influence mechanism of factors such as excitation amplitude, excitation phase angle and other parameters on coupled resonance is studied in detail. The results indicate that the supercritical coupled resonance curve exhibits double resonance peaks and jumps. Meanwhile, the steady-state response of coupled resonance highly depends on the excitation phase angle.

Efficient fabrication technique and dynamic property characterization of macro fiber composites

This paper proposes an efficient technique for the fabrication of macro fiber composite (MFC) and characterizes the properties of MFC under dynamic voltage. First, the fabrication process is described in detail. Then, the effects of peak-to-peak value, frequency and dc bias on the electric-field-induced strain are analyzed. Finally, the mechanical properties are evaluated based on the mixing rules, and the prediction model of electrical parameters is established using the fitting functions. The experimental results show that the proposed fabrication technique effectively suppresses the generation of defects and the electric field variation has significant effects on the actuating properties.

TOPO-decanoic acid based DES – Structural insights using DFT, physico-chemical investigations and extraction efficiency of DES diluted with chloroform

Deep eutectic solvents (DESs) are recently regarded as evolving candidates in the field of separation science in order to achieve sustainability. In the present work, hydrophobic TOPO-Decanoic acid DES has been synthesized and scrutinized by FTIR and 1HNMR studies. The structures of TOPO (Tri-octyl phosphine oxide), decanoic acid, chloroform, DES and DES + chloroform have been optimized employing B3LYP functional using DFT-D3 of Grimme’s method. The HOMO-LUMO (Eg) energy gap, bond lengths, mulliken charges,dipole moment and interaction energy has been evaluated using DFT. The geometry optimization provides the bond parameters which explain about the existence of non-bonded interactions. DES and DES + chloroform show more reactiveness as compared to its constituents evident from the chemical potential value. Physico-chemical properties such as density, volumetric (V), dielectric constant (ε), refractive index (nD) and ultrasonic velocity (U) of the hydrophobic TOPO-Decanoic acid DES diluted with polar cosolvent chloroform have been determined over a wide range of mole fraction of DES at 298.15 K. The excess properties such as VE, εE, nDE and UE have been calculated to predict the type of inter-molecular interaction existing within the components of the DES diluted chloroform mixture. Different mixing rules have been used to estimate properties such as dielectric permittivity, refractive index and ultrasonic velocity. Various acoustic parameters such as Z, βs, and (Lf)mix of binary mixtures are evaluated to predict about the presence of inter molecular interactions within the mixture components. The prepared hydrophobic eutectic mixture in chloroform has been further used for extraction of Y (III) and Eu (III). The solvent extraction of Eu (III) showed better performance as compared to that of Y (III).

A modified simplified SAFT EOS for VLE study of associating fluids

AbstractIn this study, the simplified version of statistical associating fluid theory (SAFT) equation of state (EOS) developed by Fu and Sandler is modified by replacing the dispersion term of this EOS with the Haghtalab–Mazloumi equation. This new SAFT‐based EOS has three adjustable parameters for non‐associating compounds and five adjustable parameters for associating compounds. The adjustable parameters of the new EOS are obtained by simultaneously fitting vapour pressures and liquid densities of pure substances. The new EOS shows better results in correlating vapour pressure and saturated liquid densities than SSAFT EOS for a selection of non‐associating and associating substances. Then, by using proper mixing rules, the new EOS is extended for mixtures. Both self‐associating and cross associating binary mixtures are used to test the capability of the new EOS in vapour–liquid equilibrium (VLE) calculations, and the results demonstrate good accuracy of the new EOS.