Activated carbon (AC) materials has been widely used to prevent acetone pollution. In such process, the modification of AC is an effective way to improve the adsorption capacity of acetone. Therefore, the understanding of modification mechanism is the first and the most critical step in optimizing the preparation design and application of AC. A series of grand canonical Monte Carlo (GCMC) simulations

New density data at high pressure for 1-butylpyridinium bis(trifluoromethyl-sulfonyl)imide, 1-hexylpyridinium bis(trifluoromethylsulfonyl)imide and 1-hexylpyridinium tetrafluoroborate have been obtained in a broad range of temperatures (283.15–338.15) K, and pressures (0.1–65) MPa using a high temperature, high pressure vibrating tube densimeter. For 1-butylpyridinium bis(trifluoromethylsulfonyl)-imide

In this work, a new model based on the three-parameter corresponding states principle (CSP) is proposed for estimating the isobaric heat capacity of biodiesel-related esters in the liquid state. This model is an updated version of that proposed by Poling-Prausnitz-O’Connell (2001). The model's parameters were fitted to 95 experimental heat capacity data of 5 biodiesel-related esters covering a temperature

Three ionic liquids, including 1-ethyl-3-methylimidazolium acetate ([EMIM][Ac]), 1-butyl -3-methylimidazolium acetate ([BMIM][Ac]) and 1-hexyl -3-methylimidazolium acetate ([HMIM][Ac]), were selected as entrainers to separate the azeotropic system of acetonitrile + isopropanol. Isobaric vapor liquid equilibrium data of the acetonitrile + isopropanol + ILs ternary systems were determined at 101.3 kPa

A novel speciation theory solves for the identities and concentrations of all molecular compounds and complexes in an equilibrium state. The speciation range refers to the identity of all molecular compounds, their isomers, and their coordination complexes that co-exist in the mixture. An example equilibrium state is defined as the solution composition that minimizes the Gibbs energy at in a closed

Cyclic hydrocarbons with desirable melting points are attractive candidates as liquid fuels such as jet fuels due to the presence of high strain energy in some derivatives but available predictive methods may give large deviations for their melting points. A simple model is introduced for reliable prediction of melting points of cyclic hydrocarbons with complex molecular structures, isomers and stereoisomers

The COSMO-SAC model provides a convenient method for predicting the phase behavior of components with minimal information about molecules using quantum-mechanical principles. During the past few years, several researchers tried to improve the prediction capability with modifications to hydrogen bonding terms and other methods of calculation. In this contribution, we focused on carboxylic acid groups

Fugacity coefficients of dilute aqueous solutions of six species belonging to normal fluids (CO2, C2H4, C2H6, C3H8, n-C4H10, i-C4H10) as well as functional groups CH3 and CH2 have been 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 basis of the approach is a correlation developed for the function, A12∞=V2∞/κTRT, that

We suggest an improved version of the intermediate resolution implicit solvent model for lipids, LIME, that was previously developed for use with discontinuous molecular dynamics (DMD) simulations. LIME gets its geometrical and the energy parameters between bonded and nonbonded pairs of coarse-grained (CG) sites from atomistic simulations. The improved model, LIME 2.0, uses multiple square wells rather

Natural gas hydrates are crystalline solids made up of water and guest molecules. The most common hydrate formers are usually low-molecular-weight hydrocarbons typically found in natural gas. Salts, such as NaCl and CaBr2, can depress the water melting point temperature as well as hydrate formation conditions. Glycols, such as MEG, and alcohols, such as MeOH, have similar inhibitive effects to salts

This work reports the measurements and the theoretical predictions of the vapor–liquid equilibrium (VLE) at the isobaric conditions of 50, 75, and 94 kPa and over the temperature range from 332 K to 372 K and the surface tensions (ST) at atmospheric pressure (101.3 kPa) and the isothermal condition of 298.15 K in the whole mole fraction range for the hexane + cyclopentyl methyl ether binary mixture

The knowledge of the viscosity of ionic liquids is crucial for the design and development of industrial processes that involve these fluids, as well as for the theoretical study of this property. In this study, viscosities of four protic ionic liquids (PILs) consisting of ethanolamine as cation and formate, acetate, butyrate and hexanoate as anions, have been measured at the temperature range from

The accurate estimation of CO2 sequestration potential in deep saline aquifers requires the knowledge of CO2 solubility in brine, thus placing importance on reliable thermodynamic models that account for the effect of different salts and their mixtures over wide ranges of pressure, temperature and salt concentration. Most literature investigated CO2 solubility in a single-salt solution as a replacement

In this work, a simple temperature- and density-effective diameter expression recently published in the literature was combined with a new set of universal constants for the perturbed chain-statistical association fluid theory equation of state (PC- SAFT EoS). Then, the resulting PC- SAFT version was used to perform thermodynamic calculations of Brown's first- order ideal curves, phase behavior for

The paper reports simulation study of phase diagram and interfacial properties in mixtures of linear hydrocarbons with oxygen. We consider four alkanes: methane, propane, octane and dodecane as characteristic components of natural gas, liquefied natural gas, gasoline and kerosene. Oxygen is described with a three-center model, and hydrocarbons are modelled with united-atom models. The only exception

Mercury in its elemental form is naturally present in most reservoir fluids. The presence of mercury can lead to serious operational and safety/health problems. Knowledge of the maximum solubility of elemental mercury with temperature and pressure in reservoir fluids is important to avoid mercury dropping out during processing operations, as mercury is naturally present in hydrocarbon deposits. In

In this study, the PC-SAFT equation of state is used for vapour-liquid equilibrium calculations using as independent variables the mixture composition, density and temperature. The method is based on unconstrained minimisation of the Helmholtz Free energy via a combination of the successive substitution iteration and Newton-Raphson minimisation methods with line-search; the positive definiteness of

Tricyanomethanide-based ionic liquids (ILs) are, probably, the most interesting ILs for separation purposes considering their low viscosity and high thermal stability, but mainly due to their enhanced performance in a wide number of applications. However, the scarce high pressure density data (ρpT) limits the development of robust models for process simulation implementation and consequently process

Deep eutectic solvents have aroused a great level of interest in recent years. In this regard, a simple model is presented for the calculation of viscosities of a wide range of deep eutectic solvents. Based on a databank covering 156 deep eutectic solvents of different natures, a straightforward, simple, accurate, and global correlation is proposed. This model, which covers wide ranges of temperatures

This work focuses on the influence of the position of the alkyl chain cation on the thermal behavior and on the values of the heat capacities, for ionic liquids with pyridinium cation and bis(trifluoromethylsulfonyl)imide anion To achieve this objective, thermal properties such as, melting, freezing, cold crystallization and glass transition temperatures and heat capacities (in the temperature range

Based on the aggregation thermodynamics established for asphaltene precipitation in binary solvents (Wang et al., AIChE J., 2016. 62 (4), 1254–64; Islam et al., Fluid Phase Equilibria, 2018. 473, 255–261), this work extends the aggregation thermodynamics for asphaltene precipitation in blending of heavy oils with light hydrocarbons. In lieu of the commonly accepted pseudocomponents approach for petroleum

Equations for vapor pressure VP, as log VP, at 298.15 K for a set of 1016 liquid organic and organometallic compounds have been constructed using Abraham descriptors. The regression standard deviations of 0.28 and 0.31 log units are excellent by comparison with literature values for large data sets. Similar equations for a set of 359 solid organic and organometallic compounds were very poor, but if

In this work, we report phase equilibrium measurements on the system (methyl propanoate + carbon dioxide) carried out with a high-pressure quasi-static-analytical apparatus. The measurements were made along six isotherms at temperatures from (298.15 to 423.15) K and at pressures up to the critical pressure at each temperature. Vapor-liquid equilibrium (VLE) data obtained for the mixture have been compared

The recently reported UNIversal QUAsiChemical Segment Activity coefficient (UNIQUAC-SAC) model [developed by Haghtalab and Yousefi Seyf Ind. Eng. Chem. Res. 2015, 54, 8611] provides a practical thermodynamic framework to be used in VLE, LLE, and SLE calculations. The UNIQUAC-SAC model has the advantage of being independent of area (q) and volume (r) structural parameters used in the combinatorial part

Xylitol is a sugar alcohol that can be produced from biomass. It has applications in the food, pharmaceutical and dental sectors. As a building block of the chemical industry, it can be used in the production of fuels and solvents. The development of productive processes based on this material requires studies related to reactional media and separation systems. Solid-liquid equilibrium experiments

A new set of revised parameters for NRTL activity coefficient model was correlated for the quaternary mixture of acetic acid + isoamyl alcohol + isoamyl acetate + water based on available scientific experimental vapor – liquid, liquid – liquid and vapor – liquid – liquid equilibrium data. The structure of residue curve maps for the non-reactive quaternary mixture presents four binary azeotropes and

This paper is a continuation of our comprehensive research on finding the most effective additive to the conventional {lithium bromide + water} system, which is commonly used in absorption refrigeration technology. Serious disadvantages of commercially used working pairs in absorption refrigeration make it necessary to modify them. Such modification can be carried out by finding and characterizing

An ion-specific electrolyte perturbed-chain statistical associating fluid theory (ePC-SAFT) has been developed to describe the thermodynamic and transport properties of ionic liquids (ILs) for developing IL-based technologies to separate CO2 from gas mixtures. However, as it has been pointed out previously, SAFT-based models can lead to a pitfall, manifesting as an additional fictitious liquid-liquid

Information about the solubility of benzene in light hydrocarbons is particularly important for the prediction of freeze-out risk in LNG production. Engineering models developed to predict this risk need to be tested against high quality experimental data covering a range of conditions to assess their validity. A visual high pressure sapphire cell, housed in a specialized cryogenic environmental chamber

The liquid–liquid equilibriums (LLE) in two ternary systems, {water + 2,3-butanediol + 2-methyl-1-pentanol} and {water + 2,3-butanediol + 3-methyl-1-butanol}, were studied at three temperatures, 298.2 K, 308.2 K, and 318.2 K. To complete the phase diagram, the LLE data and solubility data were obtained. To select a suitable solvent, distribution coefficient (D) and selectivity (S) were calculated.

Properties of the vapor-liquid interface of the binary mixture cyclohexane + CO2 as well as for the two pure substances are reported. The data were obtained from pendant drop experiments (Exp), molecular dynamics (MD) simulation, and density gradient theory (DGT) in combination with the PCP-SAFT equation of state. The following interfacial properties were studied: surface tension (Exp, MD, DGT), relative

New experimental dissociation data for CH4, C2H6, and CO2 hydrates obtained by high-pressure microcalorimetry (HP-μDSC) up to 100 MPa are presented. Deviations of onset, peak, and endset temperatures from predictions and their representativeness as equilibrium values are evaluated. For these systems, the onset temperatures provided good reproducibility and more accurate results than peak and endset

Thermodynamic and physical properties of water activity, density, sound velocity, refractive index and viscosity of unsaturated solutions of Na2MoO4 + PEG 4000 + H2O system and the constituent binary systems at 313.15, 323.15 and 333.15 K were studied. The concentration range of the solutions was from 0.02 to 0.17 mass fraction of Na2MoO4 and from 0.05 to 0.30 mass fraction of poly(ethylene glycol)

Classical molecular dynamics (MD) simulations were performed to study the association of KF and NaF ion pairs in water in a wide range of temperatures (423–1273 K) and densities (0.10–0.60 g/cm3). The association constants (KA) derived from the potentials of mean force (PMF) exhibit a rising tendency as temperature increases or density decreases. The association of NaF is similar to KF under most conditions

Two cocrystals of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) with 2,4,6-trinitrotoluene (TNT) and 1,3,5,7-Tetranitro-1,3,5,7-tetrazocane (HMX) were prepared by a solvent/non-solvent (acetonitrile/distilled water) method at room temperature. The low-temperature heat capacities of CL-20∙TNT cocrystal and 2CL-20·HMX cocrystal were measured in the temperature range from 1.9 to 300 K

Due to the costs involved, the capture of CO2 in post-combustion is not currently seen as economically viable. Aiming at changing the perception of post-combustion CO2 from a costly and non-profitable process to a valuable commodity and fostering the development of the next-generation of technologies, novel solvents and their mixtures have been investigated. In this work, mixtures of non-volatile ionic

A thermodynamic analysis is presented for correlating and predicting reaction equilibrium properties for enzyme-catalyzed synthesis of valuable chemical compounds, such as small-molecule pharmaceuticals. Utilization of group-contribution methods is shown for obtaining reference-state ideal gas and standard-state solution Gibbs energies of formation of reactants and products, as well as for estimating

In our previous work, we showed that phosphonium-based deep eutectic solvents (DESs) are good candidates for the extractive denitrogenation of oil fuels. In particular, pyridine was successfully extracted from n-hexane and n-heptane via liquid-liquid extraction. The extraction using ‘methyltriphenylphosphonium bromide and ethylene glycol’ DES yielded high distribution ratios and selectivities of pyridine

The solubility of carbon dioxide (CO2) gas in three amino acid–based ionic liquids (AAILs), 1–butyl–3–methylimidazolium glycinate ([BMIm][Gly]), 1–butyl–3–methylimidazolium alaninate ([BMIm][Ala]), and 1–butyl–3–methylimidazolium valinate ([BMIm][Val]) has been experimentally investigated by quartz crystal microbalance (QCM). Solubility of CO2 has been evaluated at temperatures from 288.15 to 318.15 K

Since ionic liquids are increasingly employed as separation media in separation technologies, the development of thermodynamic model for design and optimization of the corresponding separation operations is very urgent. At present, the widely used thermodynamic models treat ionic liquid as a non-electrolyte or strong electrolyte. Although the calculation results are close to the experimental results