•Prediction of thermomechanical properties of binary mix using machine learning.•Four different machine learning models are employed GBM, SE, RF, and XRT.•GBM and SE are found to perform best in ...predicting the properties.•Density is found to be sensitive towards temperature rather to mole fraction.
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.
High titanium heavy slag (HTHS) is a typical solid waste produced in the iron production process of vanadium titanomagnetite. The feasibility of using the HTHS as coarse aggregates in the two ...gradations of AC-13 and AC-20 asphalt mixtures mixed with base asphalt and SBS modified asphalt binders was discussed in this paper. Firstly, the physical and chemical properties of HTHS were tested. Then, asphalt mixtures with limestone coarse aggregate were replaced by HTHS at five rates of 0% (control), 25%, 50%, 75% and 100% were designed and made by Marshall method. Twenty types of asphalt mixtures was discussed by their different volume properties, and the volume properties of asphalt mixtures under the optimal asphalt content (OAC) were further verified. Finally, selected properties of asphalt mixtures under the optimum asphalt content were tested. Results showed that 1) HTHS had low activity and good stability, the mechanical properties met the requirements of coarse aggregates for asphalt mixtures; 2) With the increased replacing rate of HTHS, the OAC and asphalt absorbed by aggregate (Pba) of 20 asphalt mixtures increased simply due to the porous structure of HTHS; 3) The rough, hard surface of HTHS improved the mechanical anchoring force between aggregates and increased the Marshall stability and rutting resistance of asphalt mixtures. However, with the increased replacing rate of HTHS, the Marshall residual stability, freeze-thaw splitting strength ratio and maximum tensile strain at low temperature decreased.
•Densities were measured for the IPA (1) + BA (2) mixed system from 288.15 to 333.15 K.•Excess molar volumes for the IPA (1) + BA (2) liquid mixture were derived.•Apparent, partial and excess partial ...molar volumes values were computed.•Strong intermolecular interactions (H-bonding) were determined.•The formation of new H-bonds was discussed by spectral analysis.
The current article presents the experimental density (ρ) values reported as a function of mole fraction for the binary liquid mixtures of isopentyl alcohol (IPA) + butylamine (BA) at the temperatures T = (288.15 to 333.15) K with 5 K intervals under atmospheric pressure (0.1 MPa). Based on experimental data, the molar volume (Vm), excess molar volume (VmE), apparent molar volumes (Vm,∅,1and Vm,∅,2), partial molar volumes (V-m,1and V-m,2), and excess partial molar volumes (V-m,1E and V-m,2E) values were computed over the complete mole fraction range. Also, at infinite dilution, the values of partial molar volumes (V¯m,1° and V¯m,2°), and excess partial molar volumes (V¯m,1°E and V¯m,2°E) of the isopentyl alcohol and butylamine were calculated. The calculated VmE values were correlated to the Redlich-Kister (R-K) model. Further, the excess molar volume was theoretically described by using Prigogine-Flory-Patterson (PFP) theory at the above temperatures. The obtained excess molar volume shows negative deviations from the ideal behaviour and becomes more negative at a higher temperature. From the above said parameters results, the H-bonding and acid-base interactions in the unlike molecules was determined. Additionally, the existence of new H-bonding interaction between IPA and BA molecules was further confirmed using 1H NMR and FT-IR spectroscopic studies.
•Density and sound velocity of (PG/HG) in aqueous biotin solution are reported.•Volumetric and acoustic parameters are calculated.•The molecular interaction increases from PG to HG.•The pair and ...triplet coefficients are obtained along with the expansibilities.•Solute-solvent, hydrophilic and dipole interactions are found.
The current study deals with the analysis of the molecular interactions among the glycols (propylene glycol, PG and hexylene glycol, HG) molecules in (0.000, 0.001, 0.002 and 0.003) mol·Kg-1 aqueous solutions of biotin at constant experimental pressure 0.1 MPa and temperature range (288.15 K, 298.15 K, 308.15 K and 318.15 K). The speed of sound and the density for the liquid mixtures is measured with Anton Paar DSA 5000 M. Numerous thermodynamic and acoustic parameters are determined using these experimental data. The apparent molar volume (Vϕ), partial molar volume (Vϕ0), partial molar volume of transfer (ΔVϕ0), apparent molar isentropic compression (Kϕ,S), partial molar isentropic compression (Kϕ,S0), partial molar isentropic compression of transfer (ΔKϕ,S0) were estimated using the experimentally obtained density and speed of sound respectively along with the partial molar expansibility(Eϕ0), its first-order derivative ∂Eϕ0/∂TP and pair-triplet interaction coefficients (VAB,KAB,VABB; KABB). The apparent molar properties recommend the existence of strong (solute and solvent) interactions in the ternary mixture which is also justified by the positive partial molar expansibility values, while the partial molar properties suggest the formation of the hydrogen bond in the mixture. With Passynski's equation the hydration number (nh) for PG/HG in aqueous solutions of biotin is calculated utilizing the compressibility data and the obtained results are explained in terms of combined hydration effects and hydrophobic effect.
•Densities of mixtures of Ethaline + ethanol were measured from 293.15 to 333.15 K.•Various volumetric properties of the investigated mixtures were calculated.•Based on the volumetric properties, ...interactions of the molecules were investigated.
In the present study, the volumetric behaviour of mixtures of (Ethaline + ethanol) was investigated for the first time. Ethaline, which is the mixture of choline chloride and ethylene glycol at a molar ratio of 1:2, is among the most well-known Deep Eutectic Solvents (DESs). Because of its rather low viscosities as compared to many DESs, it has gained the interest of researchers for use in different applications. In this work, isobaric densities of the mixtures of Ethaline + ethanol were measured and presented over the entire mixture concentration range within the temperature range of (293.15–333.15) K. Using the measured data, excess molar volumes of the mixtures were calculated and analysed. The negative values of excess molar volumes suggested the stronger interactions of hydrogen bonds in the mixture with respect to the pure states of its constituents. Additionally, partial molar volumes and excess partial molar volumes, as well as the corresponding values at infinite dilution, were calculated and analysed. It was found that both Ethaline and ethanol have the tendency to be solvated by the mutual unlike-molecule in the mixture, and this tendency is stronger for Ethaline. It is also suggested that within the established hydrogen bond networks in the mixture, the Ethaline pseudo-molecules are probably located at central positions, being mostly surrounded by ethanol molecules.
•Introduced double bond to 1-alkyl-3-(3-butenyl)imidazolium Br in water interactions.•Structure making tendency due to increasing B-coefficient with alkyl elongation.•Double bond in 1-butenyl chain ...leads to stronger interactions with water.•Positive Δμ1o≠ and Δμ2o≠ implies solute–solvent interactions and structure making effect.
In the present study, volumetric and viscosimetric properties of aqueous solutions of imidazolium-based ionic liquids (ILs) with unsaturated and variety of different alkyl chain lengths, 1-alkyl-3-(3-butenyl)imidazolium bromide ((RC3=CimBr), R = methyl (C1), ethyl (C2) or butyl (C4)) were investigated. The experimental density and viscosity are measured as a function of the IL concentration at T = (293.15 to 313.15) K and atmospheric pressure (p = 101325 Pa). The volumetric property analysis is done to adjudge the effect of the introduced double bond, length of the alkyl chain on the imidazolium ring and hydrophilic non-hydrolyzable anion environment on the overall volumetric changes at infinite dilution. The experimental viscosity data are analyzed using the Jones-Dole equation to evaluate the viscosity B-coefficients. The results are discussed in terms of the interactions occurring in solution and compared with that available in the literature for corresponding saturated analogues.
•Effects of n-alcohols’ alkyl-chain on properties and interaction for mixtures were explored.•Molecular interaction between N-Eim and ethanol is stronger than that between like ones.•Molecular ...interaction between N-Eim and 1-propanol is almost similar to that between like ones.•Molecular interaction between N-Eim and 1-butanol is weaker than that between like ones.•Absolute viscosity and its derived properties are more sensitive to molecular interactions.
In order to explore the alkyl chain effect of n-alcohols on physicochemical properties and molecular interactions of binary mixtures of N-ethylimidazole (abbreviated to N-Eim here after) with n-alcohols, based on our previous research of the binary mixture of N-Eim + methanol, for the new binary mixtures of N-Eim + ethanol, + 1-propanol, + 1-butanol, over a full molar fraction range and at 298.15 K and atmospheric pressure, the density ρ, sound velocity u, absolute viscosity η, and their derived properties including the isentropic compressibility κS, excess molar volume VmE, excess sound velocity uE, excess isentropic compressibility κSE, absolute viscosity deviation Δη, excess logarithmic absolute viscosity lnηE, Gibbs energy of activation of viscous flow ΔG*, and the excess Gibbs energy of activation of viscous flow ΔG*E were measured, calculated and analyzed.
It was found that, with n of n-alcohols increasing, the molecular interaction between unlike molecules is, for the mixtures of N-Eim + methanol, + ethanol, stronger than that between like ones, and for the mixture of N-Eim + 1-propanol, similar to that between like ones, while for the mixture of N-Eim + 1-butanol, weaker than that between like ones. A stronger molecular interaction between unlike molecules domains the magnitudes of VmE, κSE and uE for the mixtures of N-Eim + methanol, + ethanol, while more effective molecular accumulations in the mixtures domain them for the mixtures of N-Eim + 1-propanol, + 1-butanol. Absolute viscosity and its derived properties are more sensitive to molecular interactions than density, sound velocity and their derived properties for the four mixtures.
The 2nd degree polynomial volume function (v2+ubv+wb2), involved in the attractive term of cubic equations of state, has a strong influence on the calculated volumetric properties and, to a lesser ...extent, influences the calculated vapor-liquid equilibrium properties such as vapor pressure and enthalpy of vaporization. This function contains two parameters (u and w) that were either selected constant or constituent-dependent in the literature. In this work, it is analyzed through a systematic methodology how parameters u and w influence the accuracy of predicted volumetric and vapor-liquid equilibrium properties, both for untranslated and translated cubic equations of state. It was thus possible to determine the optimum values of such parameters and to discuss if the values selected in well-known cubic equations of state are the most relevant.
The paper describes the fundamentals of the application of high-resolution ultrasonic spectroscopy for precision, real-time, non-destructive monitoring of enzymatic hydrolysis of proteins in aqueous ...mixtures and the incorporation of characteristics of ionisation processes accompanying the hydrolysis into the algorithms of calculations of the concentration of peptide bonds hydrolysed, degree of hydrolysis, the average degree of polymerisation, and molar mass. The real-time ultrasonic profiles of protein hydrolysis, adjusted for the ionisation effects, agree well with those obtained with complementary techniques. The limiting resolution of the technique in the concentration of peptide bonds hydrolysed is on the level of 1.5 × 10−6 mol kg−1. Overall, our results demonstrate the versatility of high-resolution ultrasonic spectroscopy in monitoring enzyme hydrolysis of proteins in a broad range of environmental conditions.
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•Enzymatic protein hydrolysis can be monitored ultrasonically in a broad range of pH.•1.5 μmol/kg limiting precision for HR-US monitoring of peptide bond hydrolysis.•Ionisation effects are incorporated into algorithms of ultrasonic monitoring of DH.•HR-US titration provides ionisation characteristics of protein hydrolysates.•pH shift accompanying enzymatic protein hydrolysis can be assessed ultrasonically.
•Binary mixtures of {1-Ethyl-3-methylimidazolium thiocyanate (EMIMSCN) + alcohols}.•Volumetric and spectroscopic properties were determined.•Application of the ERAS Model.•Temperature range was ...T = (298.15 to 308.15) K.•Pressure range was p = (0.1 to 40) MPa.
In this study, densities for binary mixtures of {1-Ethyl-3-methylimidazolium thiocyanate (EMIMSCN) + alcohols} have been measured at temperatures from T = (298.15 to 308.15) K and pressures from p = (0.1 to 40) MPa. These results have been used to calculate the excess molar volumes, partial molar volumes, apparent molar volumes and partial molar volumes at infinite dilution. The experimental density data were correlated by using the Tait-Tammann equation to obtain isothermal compressibility and isobaric expansion. Moreover, the values of excess molar volume were used to test the applicability of the Extended Real Associated Solution Model (ERAS Model). In order to elucidate possible structural phenomena, spectroscopic properties (H-NMR, C-NMR and FT-IR) were combined with the thermodynamic results trying to understand the molecular interactions among the unlike components present in the studied systems.
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