Properties Of Binary Mixtures Research Articles

Probe into the volumetric properties of binary mixtures: Essence of regression-based machine learning algorithms

Evaluating the volumetric properties of the binary mixtures is always a cumbersome and tedious task as the volumetric properties are sensitive towards the environmental conditions. The present novel work aims to predict the volumetric properties of different binary mixtures using regression-based machine learning algorithms. Four different machine learning algorithms are employed for making the surrogate models, namely, Gradient Boosting Machine (GBM), Stacked Ensemble (SE), Random Forest (RF), and Extremely Randomized Trees (XRT) for predicting the density, ultrasonic speed, viscosity, deviation in ultrasonic speed, deviation in viscosity, and excess molar volume of the binary mix made up of p-chlorotoluene and methanol. The accuracy of the algorithms is evaluated using the statistical tools over the predicted and the actual values. The machine learning algorithms can successfully predict the volumetric properties of the mix with GBM as the best and XRT as the worst amongst the models studied. After that, the surrogate models are also built to predict the properties of the different binary mixtures, namely, 2-chlorotoluene and n-hexane, 4-chlorotoluene and n-hexane, 1,3-dichlorobenzene and n-hexane, 2-chlorotoluene and 1,4-dioxane, 4-chlorotoluene and 1,4-dioxane, 1,3-dichlorobenzene and 1,4-dioxane, 2-chlorotoluene and methanol, 2-chlorotoluene and ethanol, 2-chlorotoluene and cyclohexane, 4-chlorotoluene and cyclohexane, and 1,3-dichlorobenzene and cyclohexane. For all the binary mixtures studied, GBM is found to be the most accurate algorithm for predicting the properties. Density is found to be sensitive towards the temperature, whereas remaining properties towards the mole fraction.

Study of Thermophysical Properties of Binary Mixtures of 1,4-Butanediol + Cresols at Different Temperatures

Density (ρ) and ultrasonic velocity (u) of liquid binary mixtures of 1,4-butanediol (1,4-BD), o-cresol (OC), m-cresol (MC) and p-cresol (PC) have been measured at four distinct temperatures (303.15 K, 308.15 K, 313.15 K and 318.15 K) as a function of composition. Using data, significant thermodynamic and thermophysical parameters viz., internal pressure-IP (πi), free volume-FV (Vf), enthalpy-EH (H), entropy-ET (Ts) and their excess counterparts have been evaluated. The excess parameter functions EFV (VfE), EEH (HE), EFE (GE) and EET (TsE) were observed to be primarily negative, while πiE is positive indicating that the constituent molecules in these mixtures have discernible interactions with one another.

Mixing twist-bend and ferroelectric nematic liquid crystals.

Twist-bend (N_{tb}) and ferroelectric (N_{F}) nematic liquid crystals exhibit several novel effects and new physical properties. Here, we report experimental studies on the phase diagram and some physical properties of binary mixtures of CB9CB and RM734 mesogens. Both N-N_{tb} and N-N_{F} phase transition temperatures and the corresponding enthalpies decrease significantly and, eventually, these transitions disappear at some intermediate compositions, stabilizing wide nematic phase (N). Temperature-dependent birefringence several degrees above the N-N_{tb} phase transition shows strong director tilt fluctuations. The critical range of the fluctuations increases with the nematic range and the critical exponent is consistent with the mean field. The spontaneous polarization of RM734 decreases drastically with the addition of CB9CB mesogen. The temperature dependence of the splay elastic constant of the mixtures' high-temperature nematic (N) phase strikingly differs from that of the pristine CB9CB and RM734 mesogens. The study shows that a small inclusion of either compound has a substantial effect on the phase diagram and physical properties.

Insight into the Molecular Mechanism of Surface Interactions of Phosphatidylcholines─Langmuir Monolayer Study Complemented with Molecular Dynamics Simulations.

Mutual interactions between components of biological membranes are pivotal for maintaining their proper biophysical properties, such as stability, fluidity, or permeability. The main building blocks of biomembranes are lipids, among which the most important are phospholipids (mainly phosphatidylcholines (PCs)) and sterols (mainly cholesterol). Although there is a plethora of reports on interactions between PCs, as well as between PCs and cholesterol, their molecular mechanism has not yet been fully explained. Therefore, to resolve this issue, we carried out systematic investigations based on the classical Langmuir monolayer technique complemented with molecular dynamics simulations. The studies involved systems containing 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC) analogues possessing in the structure one or two polar functional groups similar to those of DPPC. The interactions and rheological properties of binary mixtures of DPPC analogues with 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC) and cholesterol were compared with reference systems (DPPC/POPC and DPPC/cholesterol). This pointed to the importance of the ternary amine group in PC/cholesterol interactions, while in PC mixtures, the phosphate group played a key role. In both cases, the esterified glycerol group had an effect on the magnitude of interactions. The obtained results are crucial for establishing structure-property relationships as well as for designing substitutes for natural lipids.

Volumetric, acoustic, and optical properties of binary mixtures of diethyl ether with alkanol at T = 293.15 K to 303.15 K

Density (ρ), ultrasonic speed (u), and refractive index (nD) of binary liquid mixtures such as diethyl ether (DEE) (1) + alkanol (isomers of propanol and 1-butanol) (2) were experimentally measured at T = 293.15 K to 303.15 K and at 0.1 MPa pressure. By using these measurements excess molar volume (VmE), deviation in ultrasonic speed (Δu), excess isentropic compressibility (κsE), and deviation in refractive index (ΔnD) were computed and associated with the Redlich-Kister polynomial equation. It was found that deviation parameters are influenced by H–bonding, interstitial accommodation, and dipole–dipole molecular interactions between binary mixtures. The VmE values have been interpreted by the Prigogine–Flory–Patterson (PFP) theory and the Flory–Treszczanowicz–Benson (FTB) model. The FTB model and PFP theory anticipated the VmE curves and were able to depict the perfect shape and magnitude of VmE values. The numeric values of u and nD were computed by using several empirical correlations and mixing rules. This study discusses the comparative significance of these relationships with the measured values of u and nD.

FT-IR studies and excess thermodynamic properties of binary mixtures of propargyl alcohol and amino alcohols at different temperatures and correlation with the Jouyban–Acree model

ABSTRACT Densities (ρ), speeds of sound (u), and viscosities (η) for three binary mixtures of propargyl alcohol with 3-amino-propan-1-ol, 2-amino-2-methyl-propan-1-ol, and 1-amino propan-2-ol were calculated at temperatures ranging from 303.15 to 313.15 K and atmospheric pressure over the entire composition range. Experimental measurements are used to calculate the excess molar volume, excess isentropic compressibility, deviation in viscosity, and excess Gibbs free energy of the activation of viscous flow. Partial molar properties and infinite dilution molar partial properties are also calculated for each binary system. The Prigogine-Flory-Patterson theory is used to identify the most important interaction. The results of the Jouyban-Acree model are discussed in terms of the mean relative deviation and individual relative between the calculated and experimental densities, speed of sound, and viscosities as an accuracy criterion. FTIR studies have also been added to confirm the experimental findings of the investigated mixtures.

Thermodynamic properties of binary mixtures of methyl acetate and some selected ketonesat varying compositions and temperatures

Density and viscosity measurements of binary mixtures of methyl acetate with propanone, butan-2-one and pentan-2-one were carried out at varying compositions (0 to 1) of methyl acetate and temperatures of 25, 30, 35 and 40◦C. The experimental data obtained were correlated with the Redlich-Kister polynomial equation from where excess molar volumes (VE ), excess viscosities (ηE), excess Gibbs free energies of activation for viscous flow (ΔG*E ), fitting coefficients and standard deviations of the mixtures were calculated. The ηE values were positive for mixtures of butan-2-one and pentan-2-one at all compositions and temperatures but gradually decrease with increasing composition and temperature. The mixtures of methyl acetate with propanone showed negative values of excess viscosity at all compositions of methyl acetate. The negative values are observed to be directly proportional to temperature. The values of VE for mixtures of methyl acetate + propanone system display positive deviations at lower compositions (0-0.4) and negative for higher mole fractions. The excess molar volumes of mixtures of butan-2-one and pentan-2-one are negative at the studied compositions and temperatures with a minimum at 0.3 composition and subsequent gradual decrease in negativity with increasing composition. The excess Gibbs free energy of activation for viscous flow (ΔG*E ) are positive at all compositions and temperatures and reaches a maximum at 0.3 composition above which it decreases. These results have been interpreted on the basis of the type and nature of interactions as well as differences in molecular architecture between the solvent mixtures.

Thermodynamic Properties of Binary Mixtures Containing Ionic Liquid 1-Butyl-3-methylimidazolium Thiocyanate and Ethanolamines at Different Temperatures: Measurement and PC-SAFT Modeling

Thermodynamic Properties of Binary Mixtures Containing Ionic Liquid 1-Butyl-3-methylimidazolium Thiocyanate and Ethanolamines at Different Temperatures: Measurement and PC-SAFT Modeling

Volumetric, Optical and Spectroscopic Properties of Binary Mixtures of Glycerol with Butanediol Isomers

Volumetric, Optical and Spectroscopic Properties of Binary Mixtures of Glycerol with Butanediol Isomers

Research on the thermodynamic properties of binary mixtures containing R1234ze(E) based on Helmholtz model

R1234ze(E) has excellent environmental protection properties, but the unsatisfactory latent heat of vaporization and volumetric cooling capacity impede its application. A mixture with excellent thermophysical properties and environmental performance can be obtained through blending R1234ze(E) with other working fluids. In this paper, the vapor-liquid equilibrium data of R1234ze(E)/R32, R1234ze(E)/R152a, R1234ze(E)/R290, and R1234ze(E)/R161 were correlated by Helmholtz equation of state combined with the mixing rule, and the calculation model of thermodynamic properties was established. On this basis, temperature glides, latent heats of vaporization, saturated vapor pressures, and other thermodynamic properties of binary mixtures containing R1234ze(E) were calculated and compared. The results indicate that the standard boiling points and critical temperatures of the four binary mixtures containing R1234ze(E) were similar to those of R22 in most mass concentration ranges. And their saturated vapor pressures at 298.15 K were all lower than that of R22 except for R1234ze(E)/R32 mixed in a few proportions. The latent heat of vaporization and specific heat capacity at a constant pressure of the four mixtures were larger than those of R1234ze(E) and adding the four pure refrigerants with excellent thermodynamic properties into R1234ze(E) helps to improve the latent heat of vaporization and specific heat capacity of the binary mixtures. Among the four mixtures, R1234ze(E)/R290 is an azeotropic mixture and R1234ze(E)/R152a is a non-azeotropic mixture. Finally, the recommended mixing ratios of R1234ze(E)/R32, R1234ze(E)/R152a, R1234ze(E)/R290, and R1234ze(E)/R161 to replace R22 were in the range of 0.56/0.44∼0.76/0.24, 0.58/0.42∼0.71/0.29, 0.27/0.73∼0.85/0.15, and 0.58/0.42∼0.84/0.16.

Volumetric, transport and acoustic properties of binary mixtures containing alkanol at 298.15–318.15 K

The measurement of density (ρ), viscosity (η) and ultrasonic speed (u) have been conducted at T = 298.15 K–318.15 K and at 0.1 MPa to study the intermolecular interactions between p–chlorotoluene with alkanol (C1–C2). These data were utilized to derive the excess properties like excess molar volume (VmE), deviation in viscosity (Δη), excess free energy of activation (ΔG*E), deviation in ultrasonic speed (Δu), and excess isentropic compressibility (κsE) for binary mixtures. Utilizing the VmE values, partial molar volume and excess partial molar volume were calculated. The Δη and κsE were investigated using theoretical models such as the Singh model and ab initio approach, which yielded interactional parameters that not only indicate the extent of unlike interactions and depolymerization of self–associated alkanol but also predicts the Δη and κsE for these systems. The conclusions of the ab initio approach were further validated by the Singh model for viscosity. The u data were further interpreted by various correlations and theories. Regarding correlation, Nomoto’s correlation demonstrated high predictive power for ultrasonic speed data, respectively, compared to other correlations. The resulting excess properties were fitted to Redlich–Kister polynomial equations. The VmE values were observed to be negative for p–chlorotoluene + alkanol systems at all temperatures. The study of the binary mixtures is significant because it sheds light on the nature of intermolecular interactions which has practical implications in areas such as chemical synthesis, solvent selection, and understanding the effects of solvents on reaction rates and product yields.

Machine learning-assisted modeling study on the density and heat capacity of ionic liquid-organic solvent binary systems

Properties of ionic liquids (ILs) play a crucial role in solvent design, process design, and process simulation for their various industrial applications. However, ILs come in a wide range of varieties, and obtaining their properties solely through experiments is a time-consuming and expensive process. Therefore, the development of predictive models capable of reliably estimating the properties of these compounds is essential for their effective industrial utilization. In this work, a hybrid model that combines the group contribution method with machine learning algorithms is proposed to predict two important properties (density and heat capacity) of ILs-organic solvent binary systems. This model establishes relationships between the properties and factors such as temperature, pressure, and molecular structure. The predictive performance of three machine learning methods, namely ANN, XGBoost, and LightGBM, is compared using 2504 heat capacity data points and 34,754 density data points, respectively. The results demonstrate that all three algorithms can provide accurate predictions, with the ANN model exhibiting the best performance. For heat capacity, the ANN model achieves a mean absolute error (MAE) of 0.0557 and a squared correlation coefficient (R2) of 0.9952. Regarding density, the ANN model yields a MAE of 0.0049 and an R2 of 0.9942 for the test dataset. Furthermore, the SHAP (Shapley Additive Explanations) method is employed to analyze the importance of each structure and parameter in the prediction results. The analysis reveals that the mole fraction of IL in the binary system has the most significant positive impact on the predicted properties. The models developed in this work not only provide accurate predictions for the properties of binary mixtures but also establish a data-driven framework for predicting the physicochemical properties of multicomponent mixtures.

Predicting soil hydraulic properties for binary mixtures – concept and application for constructed Technosols

Abstract. Constructed Technosols are an important means of substituting natural soil material, such as peat and geogenic material, for use in urban green infrastructure. One characteristic of Technosols important to their role in urban green infrastructure, specifically with respect to urban water management, is their soil hydraulic properties (SHPs). The SHPs depend on the composition of the constructed Technosols (e.g. their components and their mixing ratio). The diversity of possible components and the infinite number of mixing ratios practically prohibit the experimental identification of the composition needed to achieve suitable soil hydrological functions. In this study, we propose a compositional model for predicting the water retention curves (WRCs) of any binary mixture based on the measured WRCs of its two pure components only (basic scheme) or with one additional mixture (extended scheme). The unsaturated hydraulic conductivity curves (HCCs) are predicted based on the modelled WRCs. The compositional model is developed from existing methods for estimating the porosity of binary mixtures. The model was tested on four data sets of measured WRCs of different binary mixtures. The distribution of water and air in 50 cm high soil columns filled with these mixtures was predicted under hydrostatic conditions in order to assess their suitability for typical urban applications. The difference between the maxima of the pore size distributions ΔPSDmax (m) of the components indicates the applicability of the compositional approach. For binary mixtures with small ΔPSDmax, the water content deviations between the predicted and the measured WRCs range from 0.004 to 0.039 cm3 cm−3. For mixtures with a large ΔPSDmax, the compositional model is not applicable. The prediction of the soil hydraulic properties of any mixing ratio facilitates the simulation of flow and transport processes in constructed Technosols before they are produced (e.g. for specific urban water management purposes).

Thermophysical properties of binary mixtures of diethyl ether as oxygenate with cyclohexane and aromatic hydrocarbons

Density (ρ), speed of sound (u), and refractive index (nD) were measured for the binary mixture of diethyl ether (1) + cyclohexane, benzene, and toluene (2) systems at T= (288.15 K to 298.15 K) and 0.1 MPa. The measured data were utilized to calculate excess molar volume (VmE), deviation in ultrasonic speed (Δu), and deviation in refractive index (ΔnD). Our results illustrate that the positive value of VmE and negative value of Δu for diethyl ether + cyclohexane indicate the absence of specific interaction owing to the inert nature of cyclohexane and disruption of the dipole–dipole interactions in diethyl ether during mixing. Conversely, in diethyl ether + benzene or toluene system, the negative values of VmE and positive values of Δu suggest the presence of electron donor–acceptor interactions between the oxygen atom of diethyl ether and the π- electrons of benzene and toluene. These findings were further corroborated by the behavior of the molecular association parameter (MA), which showed that toluene exhibited the greatest value of MA and lower value of VmE compared to benzene, indicating a stronger degree of molecular association due increase in π-electron density because of the presence of electron-donating methyl group in toluene. On the other hand, cyclohexane showed the lowest value of MA, suggesting the disruption of dipole–dipole interaction in diethyl ether. Schaff’s collision factor theory demonstrated high predictive power for ultrasonic speed compared to other models. These experimental data significantly impact advancing theoretical models, process design, material development in chemical industries, and our understanding of the basic behavior of mixtures across various scientific and technical domains.

Measurement and correlation of high-pressure volumetric properties of binary mixtures of 1-Ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([EMIM][NTf2]) with alcohols

New experimental data for density-pressure–temperature measurements of binary mixtures of {1-Ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([EMIM][NTf2]) + methanol, or + ethanol or + 1-propanol} have been measured using a vibrating tube densimeter at temperatures from T = (298.15 to 308.15) K and pressure range p= (0.1 – 40) MPa. The experimental density results have been correlated by the Tait-Tammann equation with the temperature and composition dependence parameters. The effects of the increase in the alkyl chains of the alcohols, temperature, and pressure on the density and volumetric properties have been analyzed. Moreover, the Extended Real Associated Solution Model (ERAS Model) has been used to correlate the experimental behavior of the excess molar volume of the studied systems.

Modeling of the Vapor-Liquid Equilibria Properties of Binary Mixtures for Refrigeration Machinery

The presence of both critical and azeotropic states in the vapor-liquid equilibria (VLE) is a very important issue in the chemical and refrigeration engineering. The knowledge of the phase behavior (subcritical phase/supercritical phase) of refrigerant allows designing and optimizing the refrigeration industrials processes. However, it is rare to find data for this information, which poses a great challenge for researchers to develop predictive and correlative thermodynamic models. The present study proposes the computation of the compositions and pressures of critical and azeotropic points of the isothermal VLE as well as the correlation of experimental VLE data. Firstly, experimental data (PTxy) was used to predict the vapor-liquid phase of both critical and azeotropic behaviors and to determine their properties using the relative volatility model. Secondly, the thermodynamic model (PR-MC-WS-NRTL) was applied to correlate the data of the binary refrigerant systems and describe their isothermal (VLE) behavior. The results proved that there is good agreement between predicted values obtained by the developed model and the experimental reference data. The relative error of both critical and azeotropic properties does not exceed 4.3 % for the molar fraction and 7.5 % for the pressure using relative volatility model. On other hand the relative deviation is respectively less than 2.60 % and 2.58 % for the liquid and vapor mole fractions using (PR-MC-WS-NRTL) model. This shows the ability of these models to give a reliable solution to predict and modulate the phase behavior of the binary refrigerant systems.

Computation of thermodynamic and thermoacoustical properties of binary mixtures of ionic liquids – Applications of Flory’s statistical theory

For the first time, widely employed Flory’s statistical theory of binary liquid mixtures has been successfully applied to six binary ionic liquid mixtures. Only density and sound speed data have been used to compute a number of useful and important thermodynamic and thermoacoustical properties of DEAA + H2O, DEAS + H2O, TEAA + H2O, TEAS + H2O, TMAA + H2O and TMAS + H2O at 298.15 K. Experimental values of density and sound speed were taken from the recent work of Venkatesu et al [J P C 118B (2014) 5971].Their data are rare, very precise and accurate. The validity of FST for pure ionic liquids (RTIL’s) and their binary mixtures has been tested from the theoretical values of surface tension and sound speed. The magnitudes of sound speed, internal pressure, energy and heat of vaporization, cohesive energy density, solubility parameter and polarity factor obtained from FST demonstrate the excellent agreement with the available values of the experimental properties.

Volumetric Properties of Binary Mixtures of 2-Ethoxyethanol and 2-Butoxyethanol with 1,4-Dioxane

Densities, r, of 2-Ethoxyethanol (EGMEE) + 1,4-Dioxane (DXN) and 2-Butoxyethanol (EGMBE) + 1,4-Dioxane (DXN) systems have been measured in the whole range of composition at an interval of 5 K ranging from 303.15 to 323.15 K. Excess molar volumes, , partial molar volumes, , thermal expansivities,a, and excess thermal expansivities, aE, have been estimated from the experimental values of ρ. All of the derived properties have been fitted to appropriate polynomials. Values of and aE were fitted to the Redlich-Kister polynomial equation and their variations with composition and temperature have been discussed in terms of molecular interaction in the mixtures. Values of and aE were all positive and were attributed due to specific interactions.

Predicting Temperature‐Dependent Activity Coefficients at Infinite Dilution Using Tensor Completion

AbstractKnowledge of thermodynamic properties of mixtures is essential in many fields of science and engineering. However, the experimental data is usually scarce, so prediction methods are needed. Matrix completion methods have proven to be very successful in predicting thermodynamic properties of binary mixtures. In this approach, the experimental data is organized in a matrix whose rows and columns correspond to the two components, and whose entries indicate the value of the studied thermodynamic property at fixed conditions. In the present work, we extend the concept to tensor completion methods (TCMs). This allows to account for the variation of the studied property depending on the chosen conditions. The feasibility is demonstrated by applying a TCM to predict activity coefficients at infinite dilution. The third dimension of the tensor is used to describe the influence of the temperature. The TCM is shown to yield better predictions than the well‐established UNIFAC method. Furthermore, the proposed TCM is able to learn and unveil the physical law describing the temperature dependence of activity coefficients from the scarce experimental mixture data only.

Binary mixtures of biomass and inert components in fluidized beds: Experimental and neural network exploration

In light of the little understanding of the hydrodynamics of multicomponent particle beds involving biomass, a detailed investigation has been performed, which combines well-known experimental and theoretical approaches, relying, respectively, on conventional pressure drop methods and artificial neural network (ANN) techniques. Specific research tasks related to this research includes: i. to experimentally investigate by means of visual observation the mixing and segregation behavior of selected binary mixtures by varying the biomass size and shape as well as the properties (size and density) of the granular solids in cold flow experiments; ii. to carry out a systematic experimental investigation on the effect of the biomass weight and volume fractions on the characteristic velocities (i.e., complete fluidization velocities and minimum slugging velocity) of the investigated binary mixtures in order to select the critical weight fraction of biomass in the mixtures beyond which the fluidization properties deteriorate (e.g., channelling, segregation, slugging); iii. to analyze the results obtained in about 80 cold flow experiments by means of ANN techniques in order to scrutinize the key factors that influence the behavior and the characteristic properties of binary mixtures. Experimental results suggest that the bed components’ density difference prevails over the size difference in determining the mixing/segregation behavior of binary fluidized bed, whereas the velocities of minimum and complete fluidization increased with the increase of the biomass weight fraction in the bed. The training of ANNs demonstrated good performances for both outputs (Umf and Ucf), in particular, best predictions have been obtained for Umf with a MAPE < 4% (R2 = 0.98), while for Ucf the best ANN returned a MAPE of about 7% (R2 = 0.93). The analysis on the importance of single input on ANN predictions confirms the importance of particle density of the bed components. However, unexpected results showed that morphological features of biomass have a limited importance on Ucf.