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Journal of Molecular Structure (00222860) 1326
In this study, we measured the density, ρ, and speed of sound, u, of pure propiophenone (PP) and 2-methyl-2-butanol (2M2B), as well as their binary mixture [xPP + (1-x)2M2B], across the entire composition range at temperatures from 298.15 to 313.15 K and ambient pressure (0.85 atm). The calculated excess molar volume, values, derived from experimental density data, were positive and increased with temperature. Conversely, the excess isentropic compressibility, derived from density and speed of sound data exhibited inverse behavior. Molecular dynamics simulations were employed for detailed molecular investigation. We determined and analyzed the density, ρ, mean square displacement, MSD, self-diffusion coefficient, D, activation energy, Ea, radial distribution function, RDF, angular distribution function, ADF, and combined distribution function, CDF, of the mixture and its components at various temperatures and mole fractions. Key findings include: 1) maximum diffusion occurred at mole fraction x = 0.1 and minimum at x = 0.9, 2) hydrogen bonding was most probable at a 180-degree angle, 3) 2M2B played a more significant role in the mixture's volumetric behavior, 4) the self-diffusion coefficient of pure 2M2B was higher than that of pure PP at all temperatures, and 5) PP molecules demonstrated stronger interactions with each other compared to their interactions with 2M2B molecules. © 2024
Surfaces and Interfaces (24680230) 59
This study delves into the thermal stability of cytochrome c (Cyt c) encapsulated within the novel IR-MOF-74-VI framework, a mesoporous metal-organic structure engineered for enzyme stabilization. Employing Steered Molecular Dynamics (SMD) simulations and Umbrella Sampling (US), we meticulously traced the reversible encapsulation process, revealing a thermodynamically favorable free energy change of -30 kcal mol-1. Thermal stability assessments across a wide temperature range (300–500 K) demonstrated that encapsulation in IR-MOF-74-VI significantly reduces structural deviations in Cyt c. Comparative analyses of key metrics, including RMSD, RMSF, RDF and B-factor, highlighted the framework's ability to delay denaturation and maintain enzyme integrity under thermal stress. A notable finding was the minimal change in the distance between proline 30 and the iron atom of the Heme group beyond 450 K in the encapsulated state, underscoring the MOF's stabilizing effect. This enhanced stability is attributed to the robust network of hydrogen bonds, van der Waals interactions, and salt bridges formed between the enzyme's surface residues and the MOF's inner surface. Our findings establish IR-MOF-74-VI as a promising platform for enzyme stabilization, offering practical insights for leveraging MOFs in biocatalysis and industrial applications under extreme conditions © 2025
Journal of Molecular Liquids (18733166) 429
The molecular detail and the ability of arsenate adsorption by MIL-88B-tpt were investigated using molecular dynamics simulation. The mean square displacement, root mean square deviation, radial distribution function, binding energy, kinetic model, and adsorption isotherm model were investigated. The best number of arsenate ions that can be removed by 8.08 mol of MIL-88B-tpt in the simulation box is 6 arsenate ions. The calculated binding energy of the different amounts of arsenate ions to MIL-88B-tpt has also justified the strong interaction of the system, including 6 mol of arsenate ions with MIL-88B-tpt. The arsenate ions are absorbed through the formation of As-O…Fe bridges and through hydrogen bonds with another arsenate, and is directly adsorbed. The simulation results indeed confirmed that the arsenate adsorption on MIL-88B-tpt can be well-described by both the pseudo-second-order kinetic model and the Langmuir isotherm model, which suggests that the adsorption of arsenate on MIL-88B-tpt was simultaneously influenced by the adsorbate and adsorbent concentrations, and the calculated maximum absorption is 151.51 mg/g. The effect of the presence of lead (II) nitrate and sodium phosphate on arsenate adsorption was also investigated. The presence of lead and phosphate ions has increased the MSD values of arsenate ions by increasing the free arsenate ions and the occupation of the adsorption sites. It is deduced from the simulation results that the negative effect of phosphate ions on arsenate absorption is a little more than that of lead ions. © 2025 Elsevier B.V.
Materials Today Communications (23524928) 38
The role of ZIF-8 in Lithium sulfide batteries as a separator or interlayer was investigated through detailed molecular dynamics simulations. Two windows of ZIF-8 belonging to the [001] and [110] crystalline surfaces, known as ZIF-8A and ZIF-8B, respectively were examined in combination with the electrolyte. Trajectory and mean square displacement (MSD) analysis revealed that despite the presence of an electrical field, none of the electrolyte species could pass through the channel of ZIF-8A. However, lithium ions were observed to undergo migration from the ZIF-8B channels. The diffusion of species within the electrolyte increased with temperature, while, it was irregular in the presence of ZIF-8. Furthermore, radial distribution function (RDF) and coordination number plots showed an increased distance and weaker interaction between lithium ions and polysulfides in the presence of ZIF-8, with the interaction between lithium and nitrogen atoms of ZIF-8B being stronger than that of ZIF-8A. Results conclude that ZIF-8B can be utilized as an interlayer or cathode layer to decrease the shuttle effect in Li-S batteries. © 2024 Elsevier Ltd
Materials Chemistry and Physics (02540584) 327
This study investigates the role of the NH2-functionalized MIL-53(Fe) nanoparticle as a carrier for the anti-cancer drug 5-fluorouracil (5-Fu) through molecular dynamics (MD) simulation. The Atom in Molecules (AIM) method was used to determine the interaction type between 5-Fu and NH2-MIL-53(Fe). The Steered Molecular Dynamics (SMD) approach was employed to calculate the free energy of drug encapsulation. The simulation included the NH2-MIL-53(Fe) nanoparticle containing 5-FU molecules and water molecules at different temperatures and 1 atm pressure. The properties analyzed included density, radial distribution functions, displacement, diffusion, and binding energy of the drug with NH2-MIL-55(Fe). It is shown that the drug was encapsulated in the framework channels and the variation of density of the system with temperature in the presence of nanoparticles decreased. The drug's mean square displacement, total self-diffusion coefficient, and diffusion coefficient in channel direction increased with time as temperature rose. The drug was aligned to have its oxygen atoms towards the metal nodes of the framework. However, The nitrogen atom of the amine functional group in NH2-MIL-53(Fe) interacts more with the F atom of 5-Fu which shows the effect of this functional group on the adsorption of the 5-Fu. The drug's adsorption percentage increased from 298 K to 328 K. The calculated binding energy increased with temperatures and was desirable as it countered the drug's repulsive forces with atoms of NH2-MIL-53(Fe). The results of the molecular docking simulation confirmed MD simulation. © 2024 Elsevier B.V.
Materials Chemistry and Physics (02540584) 314
The effect of ZIF-8 (zeolitic imidazolate framework-8) nanoparticles on the mechanical properties of thermoset epoxy-based nanocomposite is investigated using molecular dynamic (MD) simulation. To investigate the effect of the force field type on the results, the mechanical properties and glass transition temperature (Tg) of pure EPON862-TETA polymer were compared at various temperatures using UFF and COMPASS force fields. The results showed that the COMPASS force field provided better simulation results for systems containing polymers. To investigate the effect of ZIF-8 nanoparticle and its size, three simulation boxes were constructed containing cross-linked epoxy resin and ZIF-8 with different sizes while maintaining a weight ratio of 90:10. The mechanical properties and glass transition temperature were calculated for the epoxy/ZIF-8 nanocomposite. The results indicated that adding ZIF-8 nanoparticles improves the Tg, as well as Young's modulus, bulk modulus, and shear modulus at different temperatures compared to the pure epoxy resin. © 2023 Elsevier B.V.
Materials Chemistry and Physics (02540584) 283
The ReaxFF Molecular Dynamics were used in this research to investigate the molecular detail of Fe3C corrosion in sulfuric acid solution in the presence and absence of thiophene as an inhibitor. The results indicate that sulfuric acid is a weaker corrosive agent than hydrochloric acid. It was shown that the surface of Fe3C lattice remains intact in the presence of thiophene molecules. Moreover, the thiophene molecules affect the mechanism of hydrolysis and dissociation of the sulfuric acid molecules. It was inferred that the thickness of the passive layer at 298 K is more than that at 333 K, due to the more hydration of sulfuric acid molecules and reduction of the effective number of diffusing water molecules into the Fe3C lattice at 333 K. The recognized H8SO6, H7SO6, and H6SO5 species at 333 K justifies the role of sulfuric acid as a dehydrating agent. The investigation of 2D-RDF plots in the layers next to the Fe3C surface has shown that the binding of oxygen atoms to the iron atoms of Fe3C surface increases with time. © 2022 Elsevier B.V.
Journal of Molecular Liquids (18733166) 356
A highly dense ternary solution of water, methanol and 1-ethyl-3-methyl imidazolium chloride [emim][Cl] was investigated by a Monte Carlo (MC) program written in C language, Density Functional Theory (DFT) and Atoms-In-Molecules (AIM) theory. The all-atom approach in MC calculations of a ternary solution, the use of nonzero LJ parameters for all hydrogen atoms in simulation box and the creation of a new strategy for filling simulation box with many molecules were adopted in this research to yield a comprehensive, accurate and different work. The radial distribution function, the molar heat capacities in constant volume and pressure, the thermal expansivity, and the isothermal compressibility of the ternary system were calculated. The chemical potentials were calculated at different temperatures through Widom insertion method and the behaviors of both ideal and excess parts of chemical potentials were analyzed versus temperature. The value of electric permittivity of solution, the change of number of methanol and water molecules and the replacement of chloride anion with iodide in ionic liquid were also explored through separate simulations. The solvation structure and coordination number were investigated for various systems. The optimized sites for water and methanol around [emim]+ recognized by DFT and the HOMO and LUMO isosurfaces were discussed. Also, the hydrogen bonds between components of ternary solution were determined by AIM theory. It was shown that the results of quantum mechanics calculations confirm those of MC simulations. © 2022 Elsevier B.V.
Journal of Molecular Liquids (18733166) 339
Deep eutectic solvents (DES) are engaging for their vast area of applicability, inexpensiveness, and easiness of handling compared to their ionic liquid analogous. In the current study, a set of DESs containing choline chloride/ ethylene glycol is synthesized in 1:2 and 1:3 M ratios. Physical properties of the prepared DESs including densities and viscosities were measured within the temperature range of 298.15–318.15 K at the pressure of 871 hPa. Moreover, a comparison between structural and physicochemical properties of these DESs was made by employing molecular dynamic simulation in a wide temperature range 298.15–398.15 K. The most reliable force filed model (FFM) for these eutectic mixtures acquired from the literature and exploited to get trustworthy physicochemical (density), transport (self-diffusion coefficient, viscosity, ionic conductivity), and some structural (radial distribution functions, spatial distribution function, hydrogen bonding) properties. © 2021 Elsevier B.V.
Journal of Molecular Liquids (18733166) 318
The corrosion of iron carbide was investigated in the water at 298 K and 500 K as a weak electrolyte and a solution of hydrochloric acid at 298 K, using the reactive force field molecular dynamics. The thickness of the passive film, the formed species, and two-dimensional radial distribution function were investigated. The species FeO5H10, FeO4H8, and FeO3H6 were recognized as the products of corrosion reaction in the water at 500 K and FeO5H10, FeO4H8, and FeO5H9 in acidic solution at 298 K. The quantum mechanics calculations have shown that the more stable products in water and acidic solution are FeO4H8 and FeO5H9, respectively. © 2020 Elsevier B.V.
Materials Today Communications (23524928) 22
Proton conductivity of Na3 (2, 4, 6-trihydroxy-1, 3, 5-benzenetrisulfonate) framework (β-PCMOF2) is studied in anhydrous and humid conditions using molecular dynamics simulation in the temperature range of 303-423 K. To obtain results compatible with experiments force field parameters for proton is adjusted. The Grotthuss mechanism for proton conduction of β-PCMOF2 is proved by obtaining an activation energy in the range of (− 0.261, − 0.101 eV). The effect of the electric field on proton conductivity is also investigated. Proton conduction is reduced with temperature which is in agreement with the experiments. The RDF plots obtained in the absence of electric field and the effect of electric field on the proton MSD show that the protons transport through the oxygen atoms of sulfonate groups of the framework and their movements in the x and y directions are more than that in the z-direction. Simulations are carried out in the presence of protonated water and 1, 2, 4-triazole molecules rejected possibility of the vehicle. © 2019 Elsevier Ltd
International Journal of Refrigeration (01407007) 86pp. 139-153
In this work an equation of state which was previously given for the hard convex body chain molecules was modeled to n-alkanes and refrigerants. The equation of state parameters and the application ranges of density and temperature were determined through fitting with the experimental data. It was found that the collision diameter and the nonspherical geometry parameter are temperature dependent and the relations were also given for their temperature dependencies. The compressibility factor, the reduced bulk modulus and the reduced isobaric expansion coefficient were calculated using the obtained parameters and compared with their experimental values. It was shown that the errors in the properties prediction are within experimental uncertainty. The results show that the equation of state is applicable for alkanes and refrigerants in both subcritical and supercritical region, but the error increases a little in the region away from the critical point. © 2017 Elsevier Ltd and IIR
Journal of Molecular Liquids (18733166) 227pp. 268-279
In this work an equation of state was presented for ionic liquids that can be derived using the average intermolecular potential (6, 3). This equation of state predicts the linear behavior of (Z − 1)υ2 versus ρ. It was shown that two types of temperature dependency relations for the equation of state parameters are applicable. The superiority of the temperature dependency relations for the proposed equation of state parameters respect to the corresponding relations for Farzi et al. and Tait equations of state parameters was investigated. The density, the isothermal compressibility, and the isobaric expansivity of ionic liquids were calculated using the presented equation of state. The percentage of the average absolute relative deviation for density prediction was 0.05% and for the isothermal compressibility and the isobaric expansivity was in the limit of the reported values in literatures. © 2016 Elsevier B.V.
Chemical Physics Letters (00092614) 686pp. 26-33
The mean square displacement and the self-diffusion coefficients of hydrogen molecules along both crystallographic and Cartesian coordinates inside the MOF-508a were calculated in the temperature range of 77–900 K. The self-diffusion is increased with temperature and also with hydrogen molecules loading up to a certain point after which it is decreased. Activation energy and binding energy of hydrogen molecules to the MOF sites were calculated for each loading. Analysis of the radial distribution functions shows that hydrogen molecules prefer to bind to the nitrogen and carbon atoms of the MOF. Furthermore, correlation between the hydrogen molecules increases with temperature. © 2017 Elsevier B.V.
Microporous and Mesoporous Materials (13871811) 248pp. 246-255
In this work, the MD simulation was used to find how the diffusion of acetylene molecules is affected by the type of MOF structure, temperature and loading. Diffusion of 4, 6, and 8 acetylene molecules in MOF-508a and MOF-508b were investigated in the temperature range of 300–900 K. The mean square displacement, the self-diffusion and the activation energies were calculated for each loading in different temperatures. The results indicated that the self-diffusion in MOF-508a is much higher than MOF-508b and increases with increasing the temperature and loading. The calculated binding energy decreases by the temperature and increases by the loading. The height of RDF peak of acetylene molecules reduces with temperature and loading and also shifts a little toward the higher distances in both MOFs. Comparing our results with similar studies on Zeolites indicated that the self-diffusion of acetylene molecules in MOF-508a and MOF-508b is in order of the self-diffusion in zeolites. © 2017
Physical Chemistry Research (23452625) 5(3)pp. 569-583
Through this study, the ability of a modified Peng-Robinson (MPR) equation of state in predicting the surface tension of n-alkanes based on the density functional theory approach was investigated and compared with other studies. The interfacial layer thickness and the density profile were calculated simultaneously at different temperatures from triple point to near critical point using the modified Peng- Robinson equation of state. It was shown that the calculated thickness of interfacial layer increases with decrease in the chain length of nalkane molecules and raising of temperature. The surface tension of n-alkanes was calculated using the calculated values of thin layers' densities. It was shown that the calculated surface tension of n-alkanes decreases with temperature in accordance with the experiment. The average relative error in prediction of the surface tension by the MPR equation of state was in the range of 2.5-6% while it was 4.6-25.2% by the Peng-Robinson equation of state. The validity of the MPR equation of state in the surface tension prediction of n-alkanes containing C1-C10 has been proved by comparing the results of this work with other studies.
Fluid Phase Equilibria (03783812) 409pp. 59-71
In the present study, a new equation of state (EOS) was derived by using the thermodynamic equation of state and the intermolecular potential (3, 9, 12). It was shown that the EOS is applicable in low and high ranges of temperature, pressure and density for gaseous, liquid and supercritical fluids and even in liquid-gas phase transition region. The new EOS is applicable for a variety of fluids such as polar, nonpolar, rare gases, short-chain and long-chain hydrocarbon fluids. The absolute percent deviation of the calculated density for gaseous, liquid and supercritical fluids is very low. The common bulk modulus point and the common compression point regularities were predicted by the new EOS. The new EOS was compared with some equations of state which had been derived similarly. It is shown that the repulsive potential used in the EOS derivation is effective in predicting correct fluid properties. © 2015 Elsevier B.V..
Physical Chemistry Research (23452625) 3(4)pp. 347-360
The compressibility factor of nonassociated chain molecules composed of hard convex core Yukawa segments was derived with SAFT-VR and an extension of the Barker-Henderson perturbation theory for convex bodies. The temperature-dependent chain and dispersion compressibility factors were derived using the Yukawa potential. The effects of temperature, packing fraction, and segment number on the compressibility factor were investigated for chains of the prolate sphereocylinder segments. A comparison of hard core Yukawa chain compressibility factor values and hard chain compressibility factor values showed that the type of interaction potential has more effect on those chain molecules with higher segment numbers. The results demonstrated that in reduced temperatures 1.4 and 2.4, the Yukawa chain of the compressibility factor is insensitive to temperature, while the dispersion term of the compressibility factor changes remarkably with the temperature. The derived equation of state can fairly predict the SAFT-VR results of the hard sphere core chain molecules in the limit of α= 1.
Monatshefte fur Chemie (00269247) 144(9)pp. 1291-1297
The micellar properties of β-casein in solution with a homologous series of cationic surfactants have been investigated using turbidity, fluorescence spectroscopy, and quenching fluorescence measurements. Turbidity measurements indicated that monomeric cationic surfactants initially bind cooperatively with a site on the β-casein micelle in negatively charged amino acids. This leads to the formation of low-soluble β-casein micelle-monomeric surfactants complexes. Further addition of surfactant leads to the formation of more highly soluble complexes of β-casein micelle-cationic surfactant. The fluorescence experiments were also used to study the formation of β-casein-cationic surfactant complexes and to determine critical micelle concentration of surfactants and β-casein. The mean aggregation number of β-casein and cationic surfactant micelles at various experimental conditions and the dependence of aggregation phenomenon on the chain length of cationic surfactants were investigated. The mean aggregation number for β-casein micelle has been determined to be 45.70 using quenching fluorescence. © 2013 Springer-Verlag Wien.
International Journal of Physical Sciences (19921950) 6(4)pp. 871-884
Linear Isotherm Regularity (LIR) is a statistical based valid method for a wide range of applications. This method depends much on the p-v-T experimental data. The determined data for certain hydrocarbons and their mixtures studied in this paper are scares. Hence we try to use LIR method for the prediction of the packing fraction η = π/6 ρσ3 and structure factor S(Q), of specific pure hydrocarbon compounds and their mixtures. The temperature dependency of the hard-core diameter of the pure hydrocarbon compounds and their mixtures has been determined by the calculated packing fraction values. Even, the temperature dependence of the nano hardcore diameter is taken care by this method. The structure factors, of these compounds have been determined using the calculated packing fraction. The encouraging results, backs the application of LIR. © 2011 Academic Journals.
Chemical Physics (03010104) 384(1-3)pp. 9-18
Four known regularities; including the common bulk modulus, the common compression point, Tait-Murnaghan and the linear behavior of the P-T isochors; are investigated for the hard core one Yukawa (HCOY) and hard core double Yukawa (HCDY) fluids. It is shown that the HCOY fluid is not able to predict the common bulk modulus and the common compression points properly. While, these regularities are observable in the HCDY fluids and it can be shown that the common intersection point occurs where contribution of the repulsion terms to the equation of state is equal to that of attraction terms. The effect of hard core potential shape on these regularities is also investigated. The results show that the application of the hard convex core in HCDY equation of state just affect the common bulk modulus and common compression points slightly, but has no significant effect on other studied regularities. © 2011 Elsevier B.V. All rights reserved.
Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry (09750975) 47(7)pp. 979-985
Internal energy of liquid methane has been obtained based on the pair-wise additive approximation for the effective pair potential of dense fluids using (12,6) Lennard-Jones model for the intermolecular potential function. This internal energy has been compared with the internal pressure via the equation of state (EoS) expression. Thus, the effective pair potential parameters (EPPP) through some given EoSs for dense fluids have been calculated. A relation between the potential parameters with EoS parameters has been obtained. Using the obtained EPPPs and applying the pair-wise additive approximation, one could calculate accurately the thermodynamics functions such as total energy. The results of such calculations for the total energy of the liquid methane obtained via the EPPPs from different EoSs indicate a good agreement with the experimental data. Physical interpretation for the state dependencies of the obtained EPPPs from given EoSs is also presented.
Journal of Molecular Liquids (18733166) 137(1-3)pp. 159-164
An expression has been derived for radial distribution function (RDF) at contact, g(σ), for a real fluid by the use of linear isotherm regularity (LIR). This expression, which is related to intermolecular interaction, can be used to describe the temperature-density dependency of RDF at contact, g(σ,ρ,T). The expression is used for prediction of surface tension of liquid alkali metals in Evan's expression using Lang-Kohn surface energy and in molecular dynamic results for surface tension. Application of some approximation to Evan's expression shows that a correct selection of surface energy in the resultant expression for surface tension yields values that are in good agreement with the experiment. The surface tension of liquid alkali metals has been obtained from the molecular dynamic studies using g(σ,ρ,T) and SE/NkB ≈ S2/NkB, where S2 is related to two particle correlations. The calculated surface tension of liquid alkali metals is in good agreement with the experimental values. The calculated values of surface tension using g(σ,ρ,T) are in better agreement with the experiment than those of the hard sphere model. © 2007 Elsevier B.V. All rights reserved.
Fluid Phase Equilibria (03783812) 236(1-2)pp. 212-221
Expressions for direct correlation function, C(Q), and structure factor, S(Q), of liquid alkali metals (Na, Rb, Cs) and simple dense fluids (Ar, Kr) have been derived using the linear isotherm regularity (LIR). Unlike previous models, it is shown in this work that C(Q) and, consequently, S(Q) can be obtained without employing any specific potential; only p-v-T experimental data have been used for the calculation of C(Q) and S(Q). With these expressions, it is possible to determine the height and position of the first peak of S(Q) with an acceptable accuracy. The limiting of S(Q) at Q = 0 is calculated and compared with the values obtained experimentally, and those calculated from the extended random phase approximation (ERPA) and random phase approximation (RPA) models. We have used the derived expressions for S(Q) of liquid alkali metals and simple dense fluids for prediction of the pressure and density derivatives of S(Q) in the vicinity of the first peak. © 2005 Elsevier B.V. All rights reserved.
International Journal of Thermophysics (15729567) 18(5)pp. 1197-1216
A general equation of state, originally proposed for compressed solids by Parsafar and Mason, has been successfully applied to dense fluids. The equation was tested with experimental data for 13 fluids, including polar, nonpolar, saturated and unsaturated hydrocarbons, strongly hydrogen bonded, and quantum fluids. This equation works well for densities larger than the Boyle density ρB [1/ρB = TB dB2(TB)/dT, where B2(TB) is the second virial coefficient at the Boyle temperature, at which B2 = 0] and for a wide temperature range, specifically from the triple point to the highest temperature for which the experimental measurements have been reported. The equation is used to predict some important known regularities for dense fluids, like the common bulk modulus and the common compression points, and the Tait-Murnaghan equation. Regarding the common points, the equation of state predicts that such common points are only a low-temperature characteristic of dense fluids, as verified experimentally. It is also found that the temperature dependence of the parameters of the equation of state differs from those given for the compressed solids. Specifically they are given by Ai(T) = ai + biT + ciT2 - diT ln(T).
Journal of Physical Chemistry B (15205207) 101(42)pp. 8578-8583
In the present work the existence of a common compression factor point for binary mixtures has been investigated, both experimentally and theoretically. We found that the linear isotherm regularity (LIR) is able to predict the common compression factor point and the common bulk modulus point for binary mixtures, as well as pure dense fluids. An important conclusion deduced from this work is that a physical interpretation for such points may be given using LIR. The LIR along with the mean geometric approximation (MGA) have been used to relate the density at the common points of a mixture to those of its pure components. The numerical investigation shows that such a relation may be represented by a quadratic function in terms of the system composition for most mixtures. However, we have found that such a quadratic relation is generally valid for all investigated mixtures. An important result obtained from this work is that we may get information about the magnitude of interactions between unlike molecules, compared to those of like interactions. Such a result can be used to predict the deviation of a solution from ideality without having any vapor pressure data.
