Having a comprehensive knowledge of phase equilibrium is advantageous for industrial simulation and design of chemical processes. For further acquisition of primary data to facilitate the separation and purification of waste oil biodiesel systems, a...
Seeking the alternative working pairs used in absorption refrigeration cycles is one of the main issues in refrigeration fields due to the drawbacks of traditional H2O/LiBr and NH3/H2O, such as corrosion, crystallization, and toxicity. The imidazoliu...
Carbon dioxide is a major contributor to global warming, with chemical absorption using aqueous monoethanolamine (MEA) being the most widespread technology for CO2 capture. However, due to the limitations of MEA, alternative solvents should be examin...
Cis-1,1,1,4,4,4-hexafluoro-2-butene (R1336mzz(Z)) is a highly promising alternative refrigerant, particularly in heat pumps with large temperature lifts. To meet the superheat requirement of R1336mzz(Z), the heat pump system typically requires the in...
Solubility of sulfamethazine (SMT) in acetonitrile (MeCN) + methanol (MeOH) cosolvents was determined at nine temperatures between 278.15 and 318.15 K. From the solubility data expressed in molar fraction, the thermodynamic functions of solution, tra...
The growing demand for more sustainable routes and processes in the mixture separation and purification industry has generated a need to search for innovations, with new solvent alternatives being a possible solution. In this context, a new class of...
Thermodynamics, as a scientific tool, advises on the control of variables involved in processes of different nature and is particularly useful in the design of equipment, or to obtain previous simulations. However, to generate more accurate models, a...
Isobaric vapor-liquid equilibrium (VLE) data of the ternary system acetone + chloroform + 1,3-dimethylimidazolium dimethylphosphate ([MMIM][DMP]) or 1-ethyl-3-methylimidazolium diethylphosphate ([EMIM][DEP]) were obtained at 101.3 kPa. Results indica...
11 May 2023
Dichloromethane (DCM) is recognized as a very harmful air pollutant because of its strong volatility and difficulty to degrade. Ionic liquids (ILs) are considered as potential solvents for absorbing DCM, while it is still a challenge to develop ILs w...
Carbon Capture and Storage (CCS) technology has attracted increasing attention as global climate change accelerates. Carbon dioxide removal processes under development include pressure swing adsorption (PSA) and chemical absorption using amine solven...
This study investigates the liquid–liquid equilibrium (LLE) of a cyclohexane (1) + benzene (2) + [N,N-dimethylformamide + sodium thiocyanate] (3) system. Experimental tie-line data were obtained at 298.15 K and 318.15 K under atmospheric pressu...
This paper presents a comparative performance study of single-stage desalination processes with major configurations of membrane distillation (MD) modules. MD modules covered in this study are (a) direct contact MD (DCMD), (b) vacuum MD (VMD), (c) sw...
The polymorphism of ammonium nitrate has significantly limited its application. Incorporating potassium nitrate into crystals of ammonium nitrate is one of the most commonly used methods to inhibit its polymorphic transition. To accurately prepare cr...
Understanding the phase behaviour of (CO2 + water + permanent gas) systems is critical for implementing carbon capture and storage (CCS) processes, a key technology in reducing CO2 emissions. In this paper, phase behaviour data for (H2O + N2) and (CO...
This work proposes a new method for estimating the molar excess Gibbs energy and activity of liquid alloy based on recent research. The local composition theory provides a connection between the structures of liquid alloys and the thermodynamic model...
The vapor–liquid equilibrium (VLE) data of the ternary system methanol–methyl formate–methylal was measured at atmospheric pressure using a modified Rose equilibrium kettle with vapor–liquid double circulation method. The expe...
This study presents modeling of selective catalytic reduction (SCR) for systems of diesel exhaust gases aftertreatment. The main purpose of this work is to develop the modeling approach that allows accurate prediction of urea–water solution beh...
Tetrahydrofuran (THF) is an aprotic solvent with multiple applications in diverse areas of chemical, petrochemical, and pharmaceutical industries with an important impact in chemical waste liquid with other solvents. In this work, 51 available VLE da...
The vapor–liquid equilibrium (VLE) data of the binary acetonitrile + water system and three ternary systems containing ionic liquids (ILs): acetonitrile + water + 1-butyl-3-methylimidazolium chloride ([C4mim][Cl]), + 1-butyl-3-methylimidazolium...
This study focuses on separating a mixture consisting of 1,2-ethanediol (1,2-ED), 1,3-propanediol (1,3-PD), and 1,4-butanediol (1,4-BD). Vapor–liquid equilibrium (VLE) data for 1,2-ED + 1,4-BD and 1,3-PD + 1,4-BD are determined at 101.3 kPa usi...
In this study, vapor–liquid equilibrium (VLE) experimental data were measured for two binary solvents based on 1,8-diazabicyclo(5.4.0)undec-7-ene (DBU), which can be used as a new CO2-binding organic liquids (CO2-BOLs) solvent. No experimental...
Currently, there is no existing methodology within commercially available software packages for accurately simulating the gradual evaporation of the aqueous phase in batch thermomechanical dehydration processes involving highly stable water-hydrocarb...
For the present, it is difficult to obtain thermodynamic data for binary liquid alloys by experimental measurements. In this study, the molecular dynamics processes of the binary liquid alloys Pb50-Sn50, Al50-Sn50, and In50-Zn50 were simulated by usi...
In this work, solubility data of 1,5-pentanediamine adipate dihydrate in binary solvent systems of water + methanol, water + ethanol and water + N,N-dimethylformamide were experimentally measured via a static gravimetric method in the temperature ran...
This fully synthetic study tests a structure-preserving surrogate on NRTL-generated phase equilibrium systems; it contains no experimental molecular validation. A symmetric neural potential represents
2-Methyl-2-cyclopentenone (MCP) is the main by-product of the newly developed heterogeneous catalysis process for producing crotonaldehyde, which serves as an important intermediate for drug synthesis. However, how to recover and purify MCP from the...
Isobaric vapor-liquid equilibrium (VLE) data for binary mixtures of biomass–derived ethyl levulinate and ethanol were measured using an apparatus comprising a modified Rose-Williams still and a condensation system. Measurements were taken at te...
Deep eutectic solvents (DESs) have properties that make them suitable candidates to be used as entrainers for extractive distillation. In the previous work, it was proven that DES(1:2) (tetrabutylammonium bromide: levulinic acid, 1:2, molar ratio) ca...
An investigation of partial radial distribution functions and atomic pair potentials within a system has established that the existing potential functions are rooted in the assumption of a static arrangement of atoms, overlooking their distribution a...
To accurately and conveniently obtain the thermodynamic data of binary liquid alloys, a new method is proposed in this study. It combines ab initio molecular dynamics (AIMD) simulation with a thermodynamic model to estimate the activity and molar exc...
The focus of this study was to examine antisolvent effects, which hold significance in particulate processes, such as crystallization and precipitation. In the first section, an experimental investigation revealed that C1–C4 primary alcohols si...
The HFO-1234yf/HFO-1216 mixture is a promising alternative refrigerant to HFC-134a due to its excellent environmental performance. Experimental investigation of the phase equilibrium between the mixture and lubricating oils is essential for screening...
Biodiesel is a biofuel commonly produced through transesterification, also known as alcoholysis. In this process, triglycerides react with short-chain alcohols (alkyl–OH), producing a mixture of fatty acid esters and glycerol. These esters and...
We simulate the diffusion-driven dissolution or growth of a single-component liquid drop embedded in a continuous phase of a binary liquid. Our theoretical approach follows a diffuse-interface model of partially miscible ternary liquid mixtures that...
The data on molar excess enthalpies,
Vapor–liquid equilibrium (VLE) experimental data are reported for three binary systems: isobutanol + 1-butanol, isobutanol + 2-ethyl-1-hexanol, and 1-butanol + 2-ethyl-1-hexanol. Due to the limited and incomplete data available in the literatur...
The separation of benzene and cyclohexane azeotrope is one of the most challenging processes in the petrochemical industry. In this paper, deep eutectic solvents (DES) were used as solvents for the separation of benzene and cyclohexane. DES1 (1:2 mix...
Densities and viscosities of the binary systems dimethylsulfoxide with diethylene glycol and methyldiethanolamine were measured at temperatures ranging from 293.15 to 313.15 K, at atmospheric pressure and over the entire composition range. The experi...
The solubility of pyraflumoxamide was measured in 13 pure solvents (methanol, ethanol, n-propanol, isopropanol, n-butanol, ethyl formate, methyl acetate, ethyl acetate, propyl acetate, butyl acetate, acetonitrile, acetone, and tetrahydrofuran) over t...
Post combustion CO2 capture is still a rather energy intense, and therefore expensive, process. Much of the current research for reducing the process energy requirements is focused on the regeneration section. A good description of the vapor liquid e...
Vapor–liquid equilibrium (VLE) and density data for binary systems of branched alkanes + ethyl acetate are scarce in the literature. In this study, the binary mixtures 3-methylpentane + ethyl acetate and 2,3-dimethylbutane + ethyl acetate were...
This article evaluates and develops a thermodynamic steady-state model, analyzing the thermodynamic properties of ammonia–ionic liquid (NH3–IL) working pairs for use in high-temperature (>100 °C) absorption heat pumps. Given the in...
Liquid–liquid equilibria (LLE) characterization is a task requiring considerable work and appreciable financial resources. Notable savings in time and effort can be achieved when the experimental plans use the methods of the optimal design of e...
Florfenicol is an excellent antibiotic and is widely used in animal bacterial diseases. However, its poor water solubility leads to various problems, such as poor absorption and bioavailability. The development of nanocrystals is one of the most usef...
Based on the molecular dynamics method, the calculations for diffusion coefficients were carried out in binary aqueous solutions of three alcohols: ethanol, isopropanol, and tert-butanol. The intermolecular potential TIP4P/2005 was used for water; an...
The aim of this study was to determine the influence of four inorganic salts, KCl, NaCl, KBr and NaBr, on the thermodynamic conditions of methane hydrate formation. In order to achieve this, the vapor–liquid water-hydrate (VLWH) equilibrium con...
The solubility of thiamine nitrate in {(methanol, acetone, isopropanol) + water} solvents will provide essential support for crystallization design and further theoretical studies. In this study, the solubility was experimentally measured over temper...
Carbon dioxide, the primary greenhouse gas responsible for global warming, represents today a critical environmental challenge for humans. Mitigating CO2 emissions and other greenhouse gases is a pressing global concern. The primary goal of this stud...
This study provides experimental insights into the liquid–liquid equilibrium (LLE) of a system consisting of fatty acid ethyl ester (FAEE) derived from licuri oil, glycerol, and ethanol, evaluated at various temperatures and standard atmospheri...
Following the successful utilization of various 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ionic liquids (ILs) as effective solvents in the extraction of ethanol, 1-propanol, and 2-propanol from water, we conducted experiments to d...
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