•The volumetric properties for ternary systems TMEDA/PMDETA + ACN + H2O and corresponding binary systems were investigated.•VmE, Vφ, V¯ and V¯E were all calculated.•VmE values for binary and ternary ...systems were all negative.•VmE values were correlated by R-K and N-T equations respectively.
The densities of two ternary mixtures, N, N, N', N'-tetramethylethylenediamine (TMEDA) + acetonitrile (ACN) + H2O and pentamethyldiethylenetriamine (PMDETA) + ACN + H2O, and the corresponding binary mixtures TMEDA + ACN, PMDETA + ACN, TMEDA + H2O, PMDETA + H2O and ACN + H2O, were measured at different temperatures and 0.1 MPa. The studied temperatures are T = (288.15, 293.15, 298.15, 303.15, 308.15, 313.15, 318.15 and 323.15) K. From the experimental data, excess molar volume (VmE), apparent molar volume (Vφ), partial molar volume (V¯) and excess partial molar volume (V¯E), were calculated. Furthermore, the VmE values for the binary mixtures were fitted to the Redlich-Kister polynomial equation. For the ternary systems, the VmE values were fitted to Nagata-Tamura equation and the fitting results were compared with those by Cibulka, Singh and Redlich-Kister equations. All the results were analyzed from the intermolecular interactions and molecular structure.
•Binary mixtures of Glycerol + Alcohols.•Application of the Peng–Robinson–Stryjek–Vera equation of state.•Temperature range was T = (288.15 to 308.15) K.•Pressure range was p = 92.3 kPa.
Volumetric ...properties for binary mixtures of (glycerol + methanol, or + ethanol, or + 1-propanol, or + 2-propanol, or + 1-butanol) have been determined as a function of composition using experimental data of density at T = (288.15, 293.15, 298.15, 303.15 and 308.15) K and p = 92.3 kPa. The density measurements have been determined by using a vibrating-tube densimeter. The density values enabled the determination of the thermal expansion coefficient and the excess molar volume. The values of excess molar volume were correlated by a Redlich-Kister polynomial and by the Peng-Robinson-Stryjek-Vera equation of state (PRSV EOS). These values were also used in the estimation of the partial molar volumes, excess partial molar volumes and apparent molar volumes. Three different methods were used to determine the partial molar volumes at infinite dilution. For all studied systems, the values of excess molar volumes were negative over the entire composition range and suggest predominance of chemical and structural effects.
Pressure-volume-temperature-composition (PVTX) properties of gas mixtures are important to model and predict flow and compression performance in a range of industrial processes. It is time consuming ...and sometimes impractical to obtain these properties from experiments. Here, molecular dynamics (MD) simulations were conducted to compute the thermodynamic volumetric properties of pure H2, CH4, CO2, and binary mixtures of H2/CH4 and H2/CO2 at temperatures of 310.9–470 K, pressures up to 172 MPa. MD simulation results were used to develop five analytical equations explicit in pressure as a function of density or volume, temperature, and composition, for the pure gases and mixtures. Our simulated results matched very well with the predictions from the established GERG-2008 equation and data published by NIST. The simplified equations of state (EOS) developed in this work will be more computationally efficient than other EOS for mixed systems. This can be significant in reservoir simulations.
•Develop analytical PVT/PρT models for supercritical pure H2, CH4, CO2.•Develop analytical PVTX/PρTX models for supercritical H2/CH4 and H2/CO2 mixtures.•The models developed by this work were validated by simulated and experimental data.•The models developed can be more computationally efficient than other models.
•α-Fe2O3 nanorods/nanosheets was aqua-synthesized within a short period, at moderate temperature and at low cost.•Thermodynamic properties of α-Fe2O3/C2H6O2 and α-Fe2O3/C2H6O2-H2O nanofluids were ...studied.•The thermodynamic data of the nanofluids was interpreted in terms of intermolecular interactions/secondary bond forces.•New designed correlations are proposed for electrical conductivity of α-Fe2O3 nanofluids.•Due to enhanced property, nanofluids might be used in design and fabrication of smart electronic devices.
Physico-chemical properties of synthesized α-Fe2O3 nano-rods/sheets using the co-precipitation method and 3-sulfanylpropane-1,2-diol as a capper and shape-directing agent were studied. The synthesized nanomaterials were characterized using UV–visible, powder X-ray diffraction (pXRD), High-resolution transmission electron microscopy (HR-TEM), Field emission scanning electron microscopy (FE-SEM), Fourier transform infrared spectroscopy (FTIR), and Thermogravimetry analysis (TGA) techniques. Characterized nanomaterials revealed the formation of the pure rhombohedral crystal structure of nano-rod having a diameter of 33 nm and length of 76 nm, apart from the formation of nano-sheets with a diameter of 86 nm. An average absorption maximum (λmax) of 396.5 nm was observed. The properties of the prepared α-Fe2O3 nanofluids were investigated from 298.15 K to 338.15 K temperatures. The density of nanofluids was observed to increase with an increase in mole fraction of α-Fe2O3 nano-rods/sheets but decreases with an increase in temperature. Excess molar volume data shows positive and negative values revealing van der Waals interactions, packing effect, and hydrogen bonding forces. This volumetric property has revealed a significant impact of intermolecular interactions present in nanofluids on various thermodynamic properties. Results revealed an increment in electrical conductivity with an increase in volume fraction. A maximum enhancement of 2195 % was observed for 0.000728 mol fraction at 338.15 K in ethylene glycol/double-distilled water nanofluid. These electromagnetic nanofluids have great scope for application as smart electrolytes in electronic devices.
Traditional asphalt mix design methods primarily rely on experience, consuming immense time and resources. Currently, advanced machine learning (ML) method can accelerate the asphalt mix design ...procedure. However, historical data on asphalt mix design exhibit high variability, and the outputs of ML models are often challenging to interpret. To address these issues, this study selectively utilized outlier detection algorithms for data preprocessing and employed interpretable ML to predict and explain the volumetric properties of the mixtures, achieving an automated and rapid mix design method. A database (1525 sets of data) of volumetric properties was established based on experimental data of the engineering site. Z-score, KDE (kernel density estimation) and LOF (local outlier factor) methods were employed to detect outliers of the database. Three ML models were trained to predict the volumetric properties of mixture (air void and voids in mineral aggregate), based on material proportion, gradation morphological and material performance features. The SHAP method was used to interpret the extreme gradient boosting (XGB) model, quantifying feature importance, and aiding in decision-making. Finally, an asphalt mix design framework was proposed. The results indicate that the combination of KDE and LOF methods for outlier detection enabled the machine learning model to achieve optimal performance. The XGB model had the best prediction effect on volumetric properties. According to the SHAP method results, the influence of the critical features on the results was explained by the physical laws. The method proposed effectively reducing the design time and costs. The feasibility of the proposed design method was proved by the case study.
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•Combining kernel density estimation and local outlier factor for outlier detection.•SHAP method was used to explain the XGB model.•The influence of critical features on the volumetric properties was determined.•The proposed asphalt mix design method can reduce the design procedure by 70%.
•Densities were measured for the ethylene glycol (1) or glycerol (1) + hexane (2) or cyclohexane (2) or benzene (2) liquid systems at varying temperatures.•Volumetric properties were calculated using ...experimental data.•Intermolecular interactions were determed using volumetric properties.•Packing efficiency, πOH bonding, and dispersion forces were determined.
The density values were measured as a function of mole fraction (ethylene glycol or glycerol for binary liquid systems such as ethylene glycol or glycerol + (hexane or cyclohexane or benzene at a temperature between 283.15 K and 328.15 K and atmospheric pressure. Using density data, the values of molar volumes, excess molar volume, and apparent molar volumes were calculated. Further, excess molar volume was correlated with the Redlich–Kister model. It is observed that in all systems, density data was decreased with an increase in the temperature and also increased with the concentration of ethylene glycol and glycerol. Excess molar volume for all the binary systems were positive deviations over the entire composition range. Each system exhibited more positive at a higher temperature. The obtained results are discussed in terms of packing efficiency, π−OH bonding, and dispersion forces.
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•Published Vex data in Table 5 and in Figure 2a are not the same.•Published Redlich-Kister equation does not back-calculated Vex values reported in Table 5.•Published Redlich-Kister equation does not ...back-calculated Vex values depicted in Figure 2a.•Inconsistencies also noted between tabulated and graphed values of Δη and ΔG*E.
A polemic is given regarding the volumetric properties that Wang and coworkers reported in their published paper. The tabulated excess molar volumes, Vex, reported by the authors are not the same values as graphically depicted in the paper. Our analysis of the experimental data indicated that the tabulated were likely calculated assuming a ternary system, while the graphically depicted values were likely calculated using a pseudo-binary system treatment. Similar inconsistences were noted between several of the tabulated and graphed viscometric properties in the published paper.
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Naproxen (NAP) is a widely used drug for the treatment of pain and inflammatory conditions. However, there is not the physicochemical information about this drug such as solubility, ...volumetric and compressibility properties in the presence of deep eutectic solvents (DES) as a new class of green solvents to overcome the low solubility of drugs. In this work, the solubility of NAP is studied in the solutions containing some choline chloride (ChCl) based DES at temperature ranges (298.15–313.15) K. The results indicate that the solubility increases with increasing the concentration of DES and temperature and DES containing malonic acid is the proper co-solvent. The experimental solubility values were correlated by the e-NRTL, Wilson and UNIQUAC models. In addition, the complex interactions between the components in the systems should be elucidated, therefore, the thermodynamic properties including volumetric and compressibility properties have been investigated using density and speed of sound measurements at T = 298.15 K. According to calculated thermodynamic parameters, strong interactions between NAP and DESs are observed which is in agreement with obtained solubility data.
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•Δη is more sensitive to temperature than VE.•Negative VE advocates the structural breaking of the solute in solution.•Hydrogen bond and the molecular filling effect are dominant on ...VE.•Free activation energy of solution studied is higher low temperature.
Densities and viscosities were measured for binary solutions MEA (monoethanolamine) + 3DMA1P (3-dimethylamino-1-propanol), 3DMA1P + H2O and ternary solutions MEA + 3DMA1P + H2O at P = 0.101 MPa, T = 293.15 K ∼ 333.15 K. Based on the experimental densities of solutions, the volume properties of the excess molar volume, partial molar volume, apparent molar volume and limiting partial molar volume were calculated. Moreover, the viscosity deviation and viscous flow activation energy were calculated based on the experimental viscosity. Additionally, the intermolecular interactions of the mixed solutions were analyzed and discussed, and the Redlich-Kister equation was used to correlate the excess molar volume and viscosity deviation of the binary solutions.
