Nanoconfined liquids may have significantly different properties from their bulks. This can be prominent for nanofluids due to the interaction between nanoparticles and solid/liquid interface, which is studied under different configurations (including confined, sessile, and freestanding forms) in the present work by calculating a typical thermophysical property (the specific heat capacity) using the

The knowledge of the thermophysical properties is essential to develop industrial processes involving ionic liquids (ILs). In the present research, the SAFT-γ group contribution (GC) technique is performed to estimate the density and the second-order thermodynamic derivative properties of some imidazolium-, cyano-based ILs (with either [SCN], [DCA], [TCM] or [TCB] anions). The density and the second-order

Phase stability analysis is an important thermodynamic calculation in the context of process systems engineering of multiphase units (e.g., separation systems, reactors). It implies the minimization of the Tangent plane distance function (TPDF), which has been recognized as a challenging global optimization problem. Despite the importance of this thermodynamic calculation, the characterization and

In this study, eight amino acid-based ionic liquids (AAILs) with 1-butyl-4-methyl pyridinium cation ([B4MPyr][AA]s) were synthesized and characterized. The CO2 absorption capacity of AAILs was studied using quartz crystal microbalance (QCM) at pressures up to 6 bars and at temperature 298.15 K. Based on the “deactivated model”, the reaction equilibrium constant and Henry's law constant were calculated

A new and simple correlation based on the corresponding-states principle is proposed for the relation of the vaporization enthalpy with the temperature for saturated silanes. The primary accepted data for 7 silanes obtained from the most recent version of the DIPPR database are used as reference to define the model. Then predictions are made for other 29 silanes and compared with DIPPR data. The proposed

In the past years a number of parametrizations of the e-CPA model have been published. The e-CPA model has shown promising results for electrolyte solution properties. Several of these parametrizations have been investigated in this work for a wide range of properties for aqueous NaCl solutions. Previously published e-CPA parameter sets, which made use of a volume translation to be able to correlate

Ionic liquid crystals (ILCs) derived from functional compounds obtained from natural sources, such as fatty acids (FAs), are promising compounds due to their sustainable appeal, low cost, and nutritional value. To expand the application of naturally-derived ILCs, this work discloses the use of the oligomeric approach to tune the LC and melting profiles of ILCs derived from FAs (stearic and oleic acids)

New isothermal vapor–liquid equilibrium (VLE) data for the carbon dioxide + 1,4-dioxane system are reported at four temperatures (323.15, 333.15, 343.15, and 353.15) K and pressures up to 122.7 bar. The critical curve was also measured up to 158.8 bar and 420.15 K. Phase behavior measurements were performed in a high-pressure windowed cell with variable volume, using a static-analytical method with

In the present work, a modeling approach applicable over wide ranges of temperature and pressure to the representation of the thermodynamic properties of pure components in solid state is extended to the case of solid solutions. The resulting Solid Solution (SS) modeling Approach (SSA) makes possible to avoid, for multicomponent systems, the inconsistent assumption of solid precipitation in pure state

The hydrogen bonding term is added to the Patel-Teja viscosity equation of state for the first time to predict the viscosity of the liquid mixtures of hydrochlorofluorocarbons, hydrofluorocarbons and hydrofluoroolefins. Firstly, the parameters of the 17 pure substances are regressed for two ranges of pressure, including (1-500) bar and (1-1000) bar. The present model successfully reproduces the viscosity

Ionic liquids comprising bis(fluorosulfonyl)imide (FSI) anion have been recognized to be well suited for technological applications as solvent and electrolyte media. In this work, we thoroughly investigated the thermodynamic and transport behavior of binary aqueous systems of two hydrophobic FSI-based ionic liquids, namely [EMIM][FSI] and [BMPYR][FSI]. Systematic measurements of phase equilibria, density

In this work, the nonrandom two-liquid model (NRTL) was coupled with the Eyring's absolute rate theory (the Eyring-NRTL model), to study thermodynamic properties and viscosities simultaneously with one set of parameters, and ten non-aqueous mixtures containing ionic liquids (ILs)/deep eutectic solvents (DESs) were chosen in the study as the first step. In model parameterizing, three strategies were

In this work, {1-ethyl-1-methylpyrrolidinium dimethylphosphate, [C1C2PYR][DMP], or 1-hydroxyethyl-1-methylpyrrolidinium dimethylphosphate, [C1C2OHPYR][DMP] (1) + ethanol (2)} binary systems were studied as an alternative working pair for the absorption heat pump cycle. It is well known that the knowledge of the thermodynamic properties of the working fluid used plays a key role in the coefficients

Saline water and organic inhibitors have considerable effects on preventing the formation of clathrate hydrates in gas and oil industries. The purpose of this study was to demonstrate a model that is capable of estimating the effects of NaCl, KCl, CaCl2 and methanol aqueous solutions on the equilibrium dissociation conditions of pure and gas mixture hydrates in wide ranges of pressure and temperature

The solubility of carbon dioxide (CO2) in aqueous N-Methylpyrrolidone (NMP) solution has been measured by isochoric saturation apparatus. Experimental data reported under operational temperatures from (303.15 to 353.15) K and total pressures from vapor pressure of mixed solvents up to 1.3 MPa and mole fraction of NMP in mixed solvents from 0.1015 up to pure NMP. The Gibbs excess energy of mixed solvent

Ionic liquids (ILs) are regarded as unique, attractive kinds of solvents, which can be utilized in carbon dioxide (CO2) capture processes. The preparation and design of such processes need simple and accurate models to predict solubility properties. This study incorporates the potential of the molecular descriptors, structural information, and its direct effect on the estimation of CO2 solubility in

We derive a new equation of state (EOS) for any non-polar, polar or quantum gas and any intermolecular potential through an approximation of the radial distribution function based on the Ornstein-Zernike equation. Such EOS is applied to estimate the virial coefficients B and C using two approaches. On one hand, B and C are directly computed from the proposed EOS considering the Mie potential for neon

Density functional theory (DFT) of freezing and hypernetted chain (HNC) integral equation theory has been used to investigate the nature of pair-correlations and the freezing transitions in a binary mixture of ultrasoft colloidal particles confined to a two-dimensional (2D) plane. The particles of the system interact via Hertzian type model potential with varying softness. The accuracy of the pair-correlations

The stable phase equilibria of LiBr–NaBr–SrBr2–H2O were studied at 323.15 K and 308.15 K by the isothermal solution equilibrium method. The isothermal phase diagram of the quaternary system was drawn by using solubilities of salts and solid phase identification. The X-ray powder diffraction method was used to identify the corresponding equilibrium solid phases of the invariant points in the quaternary

In this work, it is assessed the capabilities and limitations of a simple cubic EoS/GE thermodynamic model to describe the phase equilibria of methanol/alkane mixtures using generalized binary interaction parameters. In first place, the critical properties of the n-alkanes were selected to generalize the parameters of the model by fitting the liquid-liquid equilibria (LLE) of binary mixtures formed

Ionic liquids are applicable in the recovery of valuable products, remotion of polluting agents, and used in many CO2-capture techniques. In this work, high-pressure vapor-liquid equilibria of twenty-one binary mixtures of light hydrocarbons + IL has been modelled with Peng-Robinson/Stryjek-Vera equation of state applying Wong-Sandler mixing rules and van Laar model for the gamma-phi approach and Perturbed

Considering organic inhibitor plays a great role in preventing hydrate formation in oil and gas industry by shifting the hydrate phase equilibrium conditions, it is necessary to study the effects of organic inhibitors on the phase behavior of gas hydrates. In this study, a thermodynamic consistency-based model was developed to predict the phase equilibria of gas hydrates in methanol (MeOH), ethanol

It is well-known that the Tolman length which characterizes the first order curvature corrections to surface tension is associated with the asymmetry in fluid phase coexistence. Recently, we have developed a global renormalization group (GRG) method for describing such asymmetry both near to and far from the critical point. In this work, we use the GRG method and an approximate thermodynamic relation

For the description of the physical properties of complex fuel, fuel surrogates and their thermophysical properties are crucial to be proposed and determined. The thermophysical properties of fuel are in connection with the design and optimization of injection system in engine, and furtherly influence the performance as well as the emissions of the engine. In this study, we investigated the liquid

LLE data are important for simulation and design of extraction equipment. In this study, deep neural network (DNN) structure was proposed for modelling of the ternary liquid-liquid equilibrium (LLE). LLE data of (water + butyric acid + 5-methyl-2-hexanone) ternaries defined at three different temperatures of 298.2, 308.2, and 318.2 K and P = 101.3 kPa, were obtained experimentally and then correlated

The previously developed dispersion activity coefficient model (ACM) is extended from a molecular to a group contribution (GC) model providing results of equal accuracy as the molecular model. Contrary to other GC-ACMs the presented GC-ACM preserves the topology information of each molecule in the mixture. Therefore, in contrast to DISQUAC, UNIFAC or COSMOSAC, where the topology is eliminated by the

The temperature dependence of the saturated vapour pressure of the antifungal drugs – tioconazole (TCZ), miconazole (MCZ) and climbazole (CLZ) – was determined by the inert gas carrier transfer method. The standard molar enthalpies of sublimation at T = 298.15 K calculated from these data were 117.2 ± 0.5 kJ·mol-1 for TCZ ± 0.9, 106.2 ± 1.0 kJ·mol-1 for MCZ and 113.3 kJ·mol-1for CLZ. The vaporization

In this paper, we use the molecular dynamics methods to predict the pressure-viscosity dependencies of model lubricant 1,1-diphenylethane up to 800 MPa along three isotherms: 37.8 °C, 60 °C and 98.9 °C. The precise COMPASS class II force field is used to determine atomic interactions in the model. The Green-Kubo method is used to calculate the shear viscosities. The time decomposition method is applied

Despite the modern level of development of computational chemistry methods and technological progress, fast and accurate determination of solvation free energy remains a huge problem for physical chemists. In this paper, we describe two computational schemes that can potentially solve this problem. We consider systems of poorly soluble drug compounds in supercritical carbon dioxide. Considering that

The classical Density functional theory (DFT) has become a powerful tool to describe the microscopic structure of fluids as the radial distribution function. One of its particular capabilities is to express the thermodynamic properties of those fluids even under the influence of external potentials, such as fluid-solid interaction. However, good models for the Helmholtz free-energy functionals are

Amino acids and peptides are essential components for many industrial branches. Knowledge on the solubility behavior is required in purification processes, which often involve crystallization as main unit operation. Since the determination of experimental solubility data is expensive, thermodynamic modeling is meaningful towards reducing the experimental effort. Modeling is usually based on a solid-liquid

By using amino acids as anions, ten chiral ionic liquids (CILs) composed of tetrabutylammonium or cholinium as cations were synthesized by neutralization reactions and further characterized by assessing their optical rotation, thermophysical properties (melting and decomposition temperatures, density, viscosity and refractive index) and ecotoxicity against the marine bacterium Aliivibrio fischeri.

The double salt ionic liquid (DSIL) [EMIM][Cl]0.5[DCA]0.5, which was made by mixing 1-ethyl-3-methylimidazolium chloride ([EMIM][Cl]) and 1-ethyl-3-methylimidazolium dicyanamide ([EMIM][DCA]), was used for the separation of the methyl acetate + methanol azeotropic mixture. Isobaric vapor−liquid equilibrium (VLE) data for the ternary system of methyl acetate (1) + methanol (2) + [EMIM][Cl]0.5[DCA]0

The present review proposes itself to be a collection of decades of literature data about flue-gas usage for gas hydrate production; the results reported here may promote future research on this still quite unexplored field. This paper will put on evidence the main features and advantages associated to the use of these mixtures in the aforementioned application. For instance, it emerges that flue-gas

Elemental mercury occurs naturally in traces in fossil fuels, such as crude oil and natural gas. Knowledge of the mercury solubility in natural gas is critical in order to avoid mercury drop-out, which can cause health, safety, and environmental issues during operation, maintenance, or equipment decommissioning. Moreover, mercury transformation to other forms, such as solid HgS, further complicates

The solubility and activity coefficients of various amino acids in pure solvents were calculated by the predictive COSMO-SAC model. To this end, pure solvents, mixed solvents, aqueous solutions at different pHs, aqueous salt solutions, and aqueous salt solutions at different pHs were studied. The average value of the logarithmic root mean square error (RMSE) for the solubility data was 1.112 for all

The Soave-Redlich-Kwong equation of state (SRK EOS) is widely used for phase behavior simulation of hydrocarbon mixtures. However, its applicability and reliability are limited for heavier hydrocarbon mixtures and reservoir fluids. This research presents optimized critical temperatures (TC), critical pressures (PC), and acentric factors (ω) parameters for n-alkanes up to C100 for improved volumetric

High-pressure phase equilibrium and volumetric properties of highly asymmetric mixtures related to reservoir fluids are critical to the development of high-pressure and high-temperature (HPHT) reservoirs. However, there is a lack of the relevant data and accurate modeling tools. In this work, we prepared asymmetric pseudo-binary mixtures of methane (CH4) + stock tank oil (STO) and systematically measured

The Cubic Plus Association (CPA) equation of state combines the Soave-Redlich-Kwong equation of state with the association term from the Wertheim theory. To describe the phase behaviour of chemical compounds, three parameters are required for non-associating compounds and five are needed for associating compounds. However, these parameters are hard to find for some chemical compounds, for example,

In a previous publication (Xie et al., Langmuir 29, 2659 (2013)), we demonstrated that polymer solutions, which display a bulk lower critical solution temperature (LCST) may undergo a phase transition in a porous environment below the LCST. Such capillary induced transitions are thus supra-critical, given that the associated bulk solution only contains a single fluid phase. The current work explores