We provide high-pressure experimental phase equilibrium data for systems containing mixtures formed by CO2 and mixtures of n-alkanes (n-C10H22/n-C20H42, n-C10H22/n-C24H50, n-C10H22/n-C20H42/n-C24H50) with CO2 weight fractions of 55%, 65% and 75%, temperature ranging from 273 K to 363 K and pressures up to 55 MPa. The measured equilibrium data include vapor-liquid (VL), solid-liquid (SL), and solid-liquid-vapor

The polynomial PM, integrated quadratic-linear IQLM and factorial analytic FAM solvation models are studied with the aim of estimating and optimizing the quaternary liquid-liquid equilibria. The reliability of existing models is analyzed with respect to three extraction factors by examining three literature quaternary systems, and the general ranking approximates the order PM > FAM > IQLM. A robust

In this work, thermal and mutual diffusivity of n-heptane (n-C7H16) with dissolved carbon dioxide (CO2) were simultaneously measured using dynamic light scattering (DLS) method from 298 to 473 K and saturation pressure up to 5.5 MPa. For this purpose, the DLS setup as well as temperature and pressure system were improved. Two hydrodynamic modes in connection with the statistical fluctuations of entropy

In this study, three different equations of state (EoS) for the ammonia/water mixture are compared with experimental data in order to find the EoS which best reproduces the measured data in the temperature range −30°C≤ϑ≤200°C and pressure range 1bar≤p≤30bar for absorption systems; the deviations among each other are to be pointed out. It is shown that the EoS of Tillner-Roth and Friend [1] shows the

The entropy of organics is a fundamental and crucial thermodynamic quantity. In this work, a unified quantitative structure-property relationship (QSPR) model was proposed to predict the standard absolute entropy for 15 kinds of organic compounds in three phase states based on the norm index concept. Three phase states of the standard absolute entropy of organics, namely, the solid state (So(s)), liquid

The phase behavior of binary mixtures of carbon dioxide (CO2) and hydrofluoroethers (HFEs) has been studied. In particular, experimental vapor-liquid equilibrium (VLE) data for CO2 + 1,1,1,2,3,3-hexafluoro-3-(2,2,2-trifluoroethoxy)propane (HFE-449mec-f) and 1-ethoxy-1,1,2,2,3,3,4,4,4-nonafluorobutane (HFE-7200) at temperatures of 303.15, 313.15, and 323.15 K are reported. The VLE data were measured

Enthalpy (heat) of fusion of cyclic and acyclic hydrocarbons can determine molecular packing in crystals, which can be useful in correcting thermochemical data to a standard state when combined with other thermodynamic properties. An improved model is derived from a core correlation for reliable prediction of their enthalpy of fusion. The reported data are 286 for deriving and testing the new models

In this work, to obtain optimal process conditions in a CO2 capturing plant, novel equipment modifications are made to achieve the desired product specification in the small and large pilot plants with low and high pressures. For this purpose, results from two different CO2 capturing pilot plants are compared at different process variables, using the different concentration of aqueous MEA (25, 28,

Computer simulation is a powerful tool in technical, economic, and environmental assessments of processes. Some commercial simulators are available with a friendly environment and an extensive database. For some compounds, primarily biocompounds, gaps still exist in terms of their properties. In this case, predictive models are necessary, but their results are not always reliable. Hence, thermodynamic

Aqueous biphasic systems containing water-miscible ionic liquids (ILs) and inorganic salt are considered as an effective media for liquid-liquid extraction of bioactive materials. One of the important advantages of ILs is the possibility for a modification of their chemical structure and, as a result, their properties, i.e. their multifunctionality. Among the modified ILs, the amino acid ILs (AAILs)

The present study aims to implement an electrolyte EoS developed in our previous work [A. Raeispour Shirazi, M. N. Lotfollahi, Fluid Phase Equilib., 502 (2019) 112289] to model the vapor-liquid equilibria (VLE) of CO2 solubility in aqueous N-methyldiethanolamine (MDEA) solution (CO2+MDEA+H2O ternary mixture) as well as H2O+MDEA+CO2-CH4 quaternary mixture. The proposed electrolyte PC-SAFT+MSA+Born equation

This comment addresses several points regarding data interpretation in a recent paper in the Journal, which results in an inaccurate interpretation of experimental data on CO2 diffusion in water. The experimental data were interpreted by Fick’s law of diffusion, while the existence of convection was disregarded.

Cubic equations of state have thus far yielded poor predictions of the thermodynamic properties of quantum fluids such as hydrogen, helium and deuterium at low temperatures. Furthermore, the shape of the optimal α functions of helium and hydrogen have been shown to not decay monotonically as for other fluids. In this work, we derive temperature-dependent quantum corrections for the covolume parameter

The Redlich-Kister (RK) three-coefficient expansion for gE is investigated geometrically and its global phase diagram is presented. The azeotropy and stability conditions yield surfaces (envelopes) in the three-dimensional azeotropy space and stability space respectively, whose axes represent variables determined from Henry's constants, pure substance vapor pressures and the highest-order RK coefficient

The solubility of coumarin in three aqueous solutions of acidic deep eutectic solvents (DESs) based on choline chloride (ChCl) as hydrogen bond acceptor (HBA) with some carboxilic acids (propionic acid, lactic acid and acetic acid) as hydrogen bond donors (HBD) have been measured using the shake flask method at T = (298.15 to 313.15) K. According to obtained results, the solubility of coumarin increases

The formation of porous membrane of double hydrophobic Polystyrene-b-Poly (methyl methacrylate) (PS-b-PMMA) block copolymer is studied by dissipative particle dynamics (DPD) simulations with the non-solvent induced phase separation (NIPS) method. It is also the first time to investigate the mechanism for double hydrophobic copolymer to form porous membrane. Results show that polymer concentration has

A good understanding of the solubility of elemental mercury over wide ranges of temperature, pressure and composition is an important issue to assess the possibility of mercury dropping out in gas processing streams. In this work, new mercury solubility in three multicomponent systems with methane content varying between 89 – 26 mol% have been measured over a wide range of temperature (243.15 to 323

The binary interaction parameters of the nonrandom two liquid (NRTL) thermodynamic model are predicted for several organic mixtures using molecular simulations. Based on the theoretical framework of the two-fluid theory, the binary interaction parameters are expressed in terms of the interaction energies, size of the molecules, and size of the local molecular domains; these quantities are calculated

The Lennard-Jones (LJ) potential is widely used for describing simple fluids; it is also a point of departure for developing models of complex fluids. Thermodynamic properties of the LJ fluid have been studied by molecular simulations by many authors and a critical review of the available data, which comprises about 35,000 data points, has been published recently [J. Chem. Inf. Mod. 59 (2019) 4248–4265]

In this work, four versions of the perturbed chain- association fluid theory equation of state (PC- SAFT EoS) were used to predictive upper- asphaltene onset pressures (UAOPs), minimum upper critical solution temperatures (MUCSTs), and hyper- asphaltene onset pressures (HAOPs) for real petroleum reservoir fluids. As a result, the PC- SAFT models using the Liang and Kontogeorgis universal constants

Since various mineral elements (such as sodium, potassium, strontium, bromine) are rich in underground brine in Sichuan Basin of China, to utilize the bromine resources rationally, the phase equilibria of the quaternary systems NaBr + KBr + SrBr2 + H2O, NaBr + MgBr2 + SrBr2 + H2O and their subsystems at 273.15 K were studied with the means of isothermal dissolution equilibrium method. The research

In this study, by using molecular dynamics simulations the effects of applying an external magnetic field on the interfacial tension of water-toluene system are investigated in the presence of asphaltenes molecules. In this paper, we present a modified velocity-Verlet algorithm that enables the NAMD source code to perform the magnetic field force as a new feature. The results of the simulations demonstrate

In this investigation, the equilibrium conditions of liquid propane hydrate formation in the presence of light hydrocarbons (C2-C5) are presented. The central composite design (CCD) as a method of the response surface methodology (RSM) was applied to minimize the number of experiments (47 runs) and to determine the optimum operating conditions for the highest equilibrium pressure. The effect of five

The idea that cubic EoS's are very primitive and limited models, quite extended at present among researchers working on fluid properties and phase equilibria, has different roots, including some limitations observed specifically for classic and popular equations like Peng-Robinson (PR) or Soave-Redlich-Kwong (SRK). These are two-parameter models, i.e. they have only an attractive and a repulsive parameter

Classical density functional theory (DFT) is applied to study the vapor-liquid interface of associating fluids. Our classical DFT implementation uses a Helmholtz free energy functional that reduces to the perturbed-chain statistical associating fluid theory (PC-SAFT) equation of state in the bulk limit. We apply a new association functional, presented in one of our previous works, based on the weighted

The knowledge of solubility of solid solute in supercritical carbon dioxide is crucial for the design and optimization of relevant processes in food and pharmaceutical industries. We systematically examine the accuracy of a first-principles thermodynamic model PR + COSMOSAC EOS in predicting solid solute solubility in supercritical carbon dioxide and compare to that of a group contribution model PSRK

The 2nd degree polynomial volume function (v2+ubv+wb2), involved in the attractive term of cubic equations of state, has a strong influence on the calculated volumetric properties and, to a lesser extent, influences the calculated vapor-liquid equilibrium properties such as vapor pressure and enthalpy of vaporization. This function contains two parameters (u and w) that were either selected constant

The hydroxy- and methoxy substituted benzaldehydes are the simplest broken bits from the lignin valorization technologies. Comprehensive thermochemical study of these compounds was performed including vapour pressure measurements, combustion and differential scanning calorimetry. A large number of primary experimental results on vapour pressures, phase transitions, and enthalpies of formation have

Over the past few years, there has been an increase in the production of biopolymers, including poly(3-hydroxybutyrate) P(3HB). However, finding compatible solvents for these new materials can be a challenging task. The infinite dilution activity coefficient (IDAC) is a thermodynamic property that indicates the level of interactions between two substances and can be determined from experiments of inverse

The study of transport properties of unconventional oil reservoirs such as shale gas is crucial to optimize production, enhance oil extraction, and decrease costs and environmental hazards. One important dynamical property of fluids is diffusion, which is necessary to determine the oil mobility and rate of oil production from the reservoir, and can be obtained through the self-diffusion coefficient

The liquid-liquid equilibrium for the ternary mixture (1-Butanol + 1H,1H-Perfluorobutanol + Water) was determined at 298.6 K. The system displays a type 2 diagram (band-like) characterized by an immiscibility band resulting from the overlap of two regions of partial miscibility. The solubility of water in the binary mixtures of the two alcohols is very high, always above 0.34 mole fraction. The organic

Gaseous mixtures of water vapor and neutral molecules of salt (e.g., NaCl, CuCl etc.) can be highly non-ideal due to a strong attractive interaction between salt and water molecules. In particular, this can result in high solubility of salts in water vapor and a strong dependence of solubility on vapor pressure. The analysis of salt solubility in water vapor can be done using the Pitzer-Pabalan model

This work reports new experimental data for the viscosity of 1-bromopenthane (within the temperature range (253.15–298.15) K), 1-bromohexane ((263.15–293.15) K), 1-bromoheptane ((263.15–298.15) K), 1-bromooctane ((253.15–293.15) K), 1-bromononane ((253.15–413.15) K), 1-bromodecane ((253.15–423.15) K), 1-bromoundecane ((283.15–423.15) K), 1-bromododecane ((273.15–293.15) K), and 1-bromohexadecane ((298

Water as an absorbent for ethylene oxide has been extensively investigated over the past decades, but many issues about this system still remain such as solvent loss, high energy consumption. In this work, a new absorbent ethylene carbonate (EC) was applied and the solubility behaviors of carbon dioxide, ethylene, methane in the ethylene carbonate (EC) were investigated with using static apparatus

Recently, deep eutectic solvents (DESs) have been introduced as new types of green solvents due to their environmentally friendly, non-toxicity, and favorable physicochemical properties over conventional organic solvents. Therefore, studying their physical properties will provide great help to design processes in the application fields. In this work, four new DESs are successfully prepared by using

Thermodynamic models contain parameters which are adjusted to experimental data. Usually, optimal descriptions of different data sets require different parameters. Multi-criteria optimization (MCO) is an appropriate way to obtain a compromise. This is demonstrated here for Gibbs excess energy (GE) models. As an example, the NRTL model is applied to the three binary systems (containing water, 2-propanol

Liquid storage is a potential method for low-pressure storage of natural gas. In this work, octamethylcyclotetrasiloxane (OMCTS) was selected as a solvent for methane storage. Experimental measurements were carried out in a Cailletet apparatus, according to the synthetic method, from low to high pressures. One hundred experimentally-measured phase equilibrium data points are presented for methane + OMCTS

Increased knowledge on fluid-solid phase transitions is needed, both when they are undesired and can impair process operations, and when strict control is required in fields such as food technology, the pharmaceutical industry and cryogenic CO2 capture. We present experimental results and theoretical predictions for the solid-formation and melting temperatures of ice in four binary water–alcohol mixtures