Fugacity coefficients of dilute aqueous solutions of six noble gases and simple fluids H2, N2, O2, CO, CH4 have been re-evaluated from ambient conditions (298 K, 0.1 MPa) to high temperatures (up to 2000 K) and water densities (up to 1500 kg m–3). The main goal of the reevaluation is to provide an agreement within 1% with experiment-based values of the vapor-liquid distribution constants, KD, which

In this work, ePC-SAFT-DGT (i.e., the coupling of ePC-SAFT with the density gradient theory (DGT)) was further developed by modifying the expression for estimating the chemical potential of IL ion-pair and extended to study the interfacial properties of 82 ionic liquids (ILs) containing one of the IL-cations ([Cnmim]+, [Cnpy]+, [Cnmpy]+, [Cnmpyr]+, and [THTDP]+) and one of the IL-anions ([Tf2N]−, [PF6]−

Numerical simulation of two-phase fluid flow requires the Rachford Rice equation to be solved repeatedly at each grid block and at each time step to estimate the distribution of mass between the gas and the liquid phase. Despite its simplicity and monotonicity, the non linearity of the Rachford Rice function imposes the need to utilize iterative methods which may take a considerable amount of time

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

SO2 emission from fossil fuels combustion in the environment has led to various environmental and health hazards drawing the significant attention of the world to control. SO2 capture through metal-organic frameworks (MOFs) as adsorbent is a promising environmental technology to eliminate the emission of SO2. Many factors have been identified that influence the activity of SO2 separations for flue

We present a novel molecular thermodynamic framework for the unambiguous assessment of the reliability of modeling approximations, their internal consistency, and the compliance with fundamental limiting behaviors in the description of solvation phenomena of species at infinite dilution in fluid systems over wide ranges of state conditions and solute-solvent intermolecular asymmetries. The proposed

Nicotinamide is an organic acid belonging to the vitamin B3 family. This material holds high nutritional importance especially related to different aspects of health and tissue recovery. The development of alternative strategies for its production depends on studies concerning experiments and modeling. Solubility experiments provide data about the distribution of a target material under solid-liquid

Water activities of the CuCl2−MCl2−H2O (M = Mg, Ca) ternary systems and their sub-binary systems have been measured by the isopiestic method at 298.15 K. The maximum concentrations of the CuCl2−H2O, MgCl2−H2O and CaCl2−H2O binary systems are 5.28 mol•kg−1, 5.25 mol•kg−1 and 6.61 mol•kg−1, respectively. The concentrations of mixture solution rang from 0.91 mol•kg−1 to 5.69 mol•kg−1 for CuCl2−MgCl2−H2O

The transition from aqueous electrolyte systems to non-aqueous electrolyte systems is highly demanded in industrial applications and especially challenging for physics-based thermodynamic models. Electrolyte thermodynamics is a complex matter, and still not all physico-chemical effects are accounted for in state-of-the-art equations of state. The dielectric constant of non-aqueous electrolyte systems

In this work, the extractive potential, for biomolecules, of several aqueous biphasic systems (ABS) composed of polyethylene glycol (PEG) with varying molecular weight (400 and 4000) and different biodegradable organic salts, sodium citrate (Na3C6H5O7), sodium tartrate (Na2C4H4O6), and sodium succinate (Na2C4H4O4), were evaluated in the presence of the ionic liquid (IL) 1-butyl-3-methylimidazolium

BET model in its original or refined form (GAB) is widely used for studying the multilayer sorption of pure gases and vapors on the different solids. In this study, the BET model was theoretically extended for the prediction of gas mixtures sorption on the solids and the details of the model derivation with related assumptions were presented. Then, for better prediction, the extended GAB model which

In this work, the COSMO-SAC-Phi equation of state [Fluid Phase Equilib. 488 (2019) 13–26] is refined by the introduction of a new equation to describe dispersive effects. The proposed modification is inspired by the well-known rules of consistency for α-functions, used in cubic equations of state. The results for 38 representative compounds have shown that the proposed modification is able to improve

Thermodynamic modeling of phase behavior is one of the most fundamental components in the study of enhanced oil recovery by gas injection. Robust algorithms exist for multiphase equilibrium problems with no capillary pressure as commonly used in compositional reservoir simulation. However, various convergence problems have been reported even for simple two-phase split problems in the presence of capillary

In this position, the density, viscosity, and surface tension of 21 diverse mass proportion of 1,3-propanediol (PDO) and dimethyl sulfoxide (DMSO) mixed solution were determined in the temperature range of 293.15-318.15 K under atmospheric pressure. Otherwise, some thermodynamic quantities were computed on the basis of the measured values of the experiment, and the intermolecular forces of mixed solutions

In this work, the SAFT-VR Mie equation of state is used in conjunction with the Dubinin-Radushkevich-Astakhov (DRA) and Steele potentials, according to the Multicomponent Potential Theory of Adsorption (MPTA), to model the thermodynamic behavior of fluids confined in porous media. The problem specifications are the temperature, volume, and number of moles of each component, yielding a Helmholtz energy-minimization

The present work deals with a review of single-guest hydrate phase equilibrium data and also hydrate equilibrium in presence of chemical additives, which operate as inhibitors, promoters, or both together. In the recent years, a very limited number of data collections on hydrate equilibrium has been produced; moreover, these data have not been fully reported in these works, making further research

Low molecular weight alcohols such as ethanol, propanol and butanol are currently gaining attention owing to their complete combustion and higher calorific value. These low molecular weight alcohols are obtained by ABE (acetone−butanol−ethanol) fermentation, where they are produced within an aqueous phase. Extraction is contemplated as one of the effective methods for the separation of these lower

Hydrocarbons play an important role in lots of industrial processes. Thermal conductivity is an important thermophysical property of fluids in energy conversion process, such as the design of the heat transfer system and the evaluation of thermodynamic cycle. Thus, it is of great significance to acquire solid experimental data and develop reliable models for achieving accurate thermal conductivity

The condensed phase heat of formation of organic compounds as well as ionic liquids or salts is an important thermodynamic parameter for the evaluation of their energy contents, performances, and sensitivities. For using these materials as components of fuels, propellants or explosives, chemical industries should produce the compounds with high positive heat of formation because they can provide high

In this short communication, we show that the analytical solution for the single-particle density of a confined ideal gas within the grand canonical ensemble can be derived from its correlate within the canonical ensemble, without resorting to the Density Functional Theory, avoiding the inherent complications in the transformation between these ensembles. Framing the adsorption phenomenon as a phase

In this study, second and third virial coefficients and the Joule-Thomson inversion curves for the binary mixtures of diethylamine (DEA) with 1-pentanol up to 1-nonanol were calculated regarding the Peng-Robinson-Stryjek-Vera (PRSV) equation. Experimental densities were used to calculate the adjustable parameters of the PRSV equation. The estimation of the thermodynamic factor for the binary systems

Costa Tsonopoulos was a thermodynamicist with great contributions in applied thermodynamics but also a passion and dedication in using thermodynamics in industrial practice. He is well-known for his widely used methods for estimating the second virial coefficients, but his interests and developments are much wider. They include, among others, experimental measurements for water-hydrocarbons phase equilibrium

Choline chloride/urea (1:2) is the most widely used deep eutectic solvent, which has attracted much attention due to its excellent advantages of low cost, environment friendly and easy synthesis. In this work, nanofriction-based molecular dynamics simulations were performed to investigate the effect of interfacial hydrophilicity on the flow resistance of Choline chloride/urea (1:2) confined in ionic

Based on the isothermal solution equilibrium method, a systematic study of the quaternary (Li+, NH4+//Cl−, SO42−-H2O) and its subsystems ((NH4)2SO4-NH4Cl-H2O, NH4Cl-LiCl-H2O and (NH4)2SO4-Li2SO4-H2O) at 288.15 K were undertaken. The phase diagrams of these systems were drawn by the experimental solubility data. The ternary system (NH4)2SO4-NH4Cl-H2O is a simple system at 288.15 K while solid solution

Electrolyte solutions in alkaline nuclear waste contain aluminate, hydroxide, nitrate and nitrite with sodium as the predominant counterion. The salts of these ions are highly soluble, so the liquids are highly concentrated. This study found that there is a substantial incompatibility between the hydroxide and nitrite and/or nitrate ions. This was determined by the observation that adding just one

Fluid characterization plays a prominent role in identifying the properties of the crude oil, particularly the equilibrium conditions. It gains more importance, especially in problematic crudes that, for instance, contain precipitating constituents, like Asphaltene. Aside from the pressure depletion, enhanced Asphaltene precipitation during the miscible gas injection causes many problems to the production

This work presents a molecular thermodynamic approach in which microemulsion properties are obtained by minimizing the total Gibbs energy of the system. Notably, this optimization process is carried out mainly based on the surfactant molecular structure and the solution conditions. Even though molecular thermodynamic modeling has been widely applied to oil-in-water (O/W) microemulsions, just a few

New vapor-liquid equilibrium data of the CO2+acetone mixture were determined from vapor pressure measurements using a static and synthetic method from (283.15 to 383.15) K and a composition range from (4 to 85) % in CO2 mole fraction. The fugacity coefficients approach with the Soave-Redlich-Kwong equation of state was used to calculate the composition of the phases and the binary interaction parameter

The theory of Perturbed Chain Statistical Associating Fluid (PC-SAFT) is largely applied in many industrial fields. It requires three parameters: the segment number (m), the hard-core segment diameter (σ), and the segment-segment interaction energy parameter (ε/k) for every pure non-associating fluid. By convention, they are determined by fitting vapor pressure and liquid density data. However, the

The modeling of the density, viscosity and electrical conductivity of aqueous solutions saturated with boric acid, in the presence of sodium sulfate or lithium sulfate, are presented. The salt concentrations range studied were from (0 to 3.3242) mol·kg−1 for sodium sulfate and from (0 to 2.9336) mol·kg−1 for lithium sulfate at temperatures from (293.15 to 313.15) K and at 1 atm pressure. A model for

A central issue in the equation of state (EoS) development is to describe accurately fluid density and thus other thermodynamic properties based on it. This study attempts to investigate the density modeling of high-pressure mixtures, particularly related to reservoir fluids, by cubic and non-cubic EoS. A large density database of binary mixtures related to petroleum fluids was established and used

Two issues of energy and environment cannot be separated in energy utilization systems. Using the working fluids in the thermal systems has to be highly attained due to these fluids may affect to the energy efficiency, global warming, and ozone depletion. Trans-1,3,3,3-tetrafluoropropene (HFO-1234ze(E)) was developed to address the issue. This fluid can replace the use of R-134a which is available

The synthesis of protic ionic liquids based in carboxylate anions, too often admitted as being straightforward, is actually challenging and must be carefully addressed. This review discusses the importance of oligomeric anions, in particular those based on carboxylates, in the behavior and nature of protic ionic liquids. There is strong evidence in the literature that the synthesis, and subsequent

Curcumin is a biologically active substance and a natural antioxidant, but it is almost insoluble in water and has low bioavailability. A possible solution to this barrier could be to use solvents that exhibit low toxicity and are biodegradable. Choline chloride-based deep eutectic solvent (DES) can be used as a co-solvent to increase the solubility of curcumin. The objectives of this study are to

Thermodynamic models are essential to facilitate the advancement of process design, optimization, and operation of electrolyte systems. In this work, a comprehensive thermodynamic framework based on the Electrolyte Nonrandom Two-Liquid model is developed to calculate phase equilibria behavior and salt solubility of aqueous LiCl, LiBr, LiI, and LiNO3 solutions. The model describes the non-ideality of

Solubilities of ternary system (KCl-SrCl2-H2O) were determined using the isothermal dissolution equilibrium method at 273 and 308 K. According to the obtained experimental results, the phase diagrams of the system at 273 and 308 K were plotted respectively. The results show that the ternary system has a invariant point, two univariate solubility curves and two crystallization regions corresponding

Wax precipitation is one of the most challenging flow assurance problems because of its ability to create restrictions to flow inside wellbores, pipelines, and some production facilities. Inaccuracy in predictions of wax appearance temperature (WAT) and amount of precipitated wax makes it necessary to reassess existing thermodynamic models. In addition, most of the current models require accurate description

The water content of gas is of importance in a wide variety of areas such as oil and gas, carbon capture and storage, medical, nuclear, food and hydrogen cells. In cases where pressurised gas is being used or transported in pipelines (i.e. natural gas, carbon dioxide, compressed air....) changes in temperature or pressure may result in water condensing. The condensed water may cause a number of issues

Gas hydrates have significant applications in the areas of natural gas storage, desalination and gas separation. Knowledge of the thermodynamic conditions associated with hydrate formation is critical to their synthesis. Presently, we use machine learning (ML) to train and evaluate the performance of three algorithms on an experimental database (>1800 data points) to predict hydrate dissociation temperatures

Isobaric vapor-liquid equilibrium data were measured for the two binary systems of 2-methyl-1-pentanol + 2,3-butanediol and 3-methyl-1-butanol + 2,3-butanediol using a modified Othmer still VLE apparatus at 40, 60, 80 and 101 kPa. The standard uncertainty of the pressure and temperature was 0.13 kPa and 0.1 K, respectively. To assess the thermodynamic consistency of the experimental data, Herington

A general one-parameter friction theory model based on the recently developed cubic-plus-chain equation of state (Sisco and Abutaqiya et al., Industrial & Engineering Chemistry Research, 2019, 58, 7341) is proposed to describe the viscosity behavior of n-alkanes. The model is considered a one-parameter model because it only requires one characteristic critical viscosity per compound to predict viscosity

An experimental study of solid-liquid equilibrium of binary and ternary mixtures of ethyl laurate and ethyl palmitate, two ethyl esters frequently found in biodiesel, and decylbenzene, a representative aromatic compound present in conventional diesel, was carried out using differential scanning calorimetry (DSC). Such a study is of interest due to concerns about the economic and environmental sustainability

Entropy convergence is the experimental observation that the hydration entropies of families of non-polar solutes cross one another and converge at a distinct temperature above the boiling point of water. Entropy convergence has subsequently received significant theoretical and molecular simulation interest to interpret its molecular origin. Classic scaled particle theory has enjoyed success in describing