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Probing Molecular Interactions of an Anti-epileptic Drug, Sodium Valproate in Aqueous MgCl2 Solutions Fluid Phase Equilibr. (IF 2.6) Pub Date : 2024-03-15 Amandeep Kaur, Tarlok Singh Banipal
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Measurement of the critical temperatures, pressures, and thermal diffusivities of glymes from monoglyme to tetraglyme Fluid Phase Equilibr. (IF 2.6) Pub Date : 2024-03-15 Natalya Bogatishcheva, Alexander P. Popov, Eugene D. Nikitin
The critical temperatures, critical pressures, and thermal diffusivities have been measured for mono-, di-, tri-, and tetraglymes, compounds that are used for pre- and post-combustion capture of CO, HS and other gases. The critical properties have been measured using the pulse-heating method applicable to thermally unstable compounds. The combined relative expanded uncertainties with the 0.95 level
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Experimental measurement and thermodynamic modeling of hydrate stability conditions in the methane + cyclopentane + tetra-n-butyl ammonium chloride (TBAC) aqueous solution system Fluid Phase Equilibr. (IF 2.6) Pub Date : 2024-03-12 Hassan Pahlavanzadeh, Seyed Morteza Sadeghnejad, Amir H. Mohammadi
The present study investigates hydrate dissociation conditions in methane + cyclopentane (CP) and tetra-n-butyl ammonium chloride (TBAC) aqueous solution. The experimental work was done using an isochoric vessel with varying compositions of the promoters in the pressure and temperature ranges of (1.42 to 4.90) MPa and (291.2 to 298.9) K, respectively. The methane hydrate dissociation pressure was predicted
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Liquid density of binary mixtures of n-pentane and n-dodecane at temperatures from 283K to 363K and pressures up to 100MPa Fluid Phase Equilibr. (IF 2.6) Pub Date : 2024-03-10 Tao Jia, Weixue Jiang, Jia Yu
The compressed liquid densities of -pentane(1) + -dodecane(2) binary mixtures were measured using a high pressure vibrating-tube densimeter at temperatures from 283 K to 363 K, pressures up to 100 MPa, and five different compositions ( = 0.3778, 0.6230, 0.7968, 0.9051, and 1). The densities of binary mixtures were correlated using the modified Tait equation, and the absolute average deviations of the
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Volumetric properties of three nonylphenol ethoxylated nonionic surfactant mixtures with methanol: Experimental study and modeling with Tammann-Tait and PC-SAFT equation of state Fluid Phase Equilibr. (IF 2.6) Pub Date : 2024-03-10 Moacir Frutuoso Leal da Costa, Hugo Andersson de Medeiros, Alanderson Arthu Araújo Alves, Lucas Henrique Gomes de Medeiros, Filipe Xavier Feitosa, Hosiberto Batista De Sant'Ana
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Thermodynamic Analysis of the Absorption of Common Refrigerants in Fluorinated Deep Eutectic Solvents Fluid Phase Equilibr. (IF 2.6) Pub Date : 2024-03-08 Merve Gözdenur Demirbek, Sabrina Belén Rodriguez Reartes, Fèlix Llovell
The potential to decrease the negative environmental impact of greenhouse gases in terms of global warming potential (GWP) is a current challenge. Apart from CO, fluorinated greenhouse gases (F-gases), which are human-made chemicals used in refrigeration and other industrial applications, have a huge environmental impact due to their high GWPs. In this regard, the design of units to capture and recover
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Synthetic oils based on pentaerythritol esters. Kinematic viscosity Fluid Phase Equilibr. (IF 2.6) Pub Date : 2024-03-07 Vladimir V. Emel'ianov, Eugen L. Krasnykh, Alexandr B. Sokolov
One of the main characteristics of lubricants is the viscosity index, which shows the dependence of oil viscosity on temperature. The higher the viscosity index, the better the lubricating properties of the oil. Esters of various polyols, in particular pentaerythritol, are very effective in this direction. This work examines a wide range of high-purity pentaerythritol esters of 14 compounds of varying
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Molecular dynamics simulation of CO2 permeation and separation in Zr-MOF membranes Fluid Phase Equilibr. (IF 2.6) Pub Date : 2024-03-06 Xiaohui Liu, Jiaxiang Liu, Shun Mao, Hui Xu, Yuzhang Wang, Wenquan Tao, Zhuo Li
Global warming due to greenhouse gas emissions has continuously threatened the climate and environment. Zirconium-based metal-organic frameworks (Zr-MOFs) with Zr inner cores represent a subfamily of nanoporous materials with good physicochemical stabilities, showing significant prospects for practical applications in gas separation. A molecular simulation study is reported here to investigate the
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Experimental measurements and correlation of vapor–liquid equilibrium data for the difluoromethane (R32) + 1,3,3,3-tetrafluoropropene (R1234ze(E)) binary system from 254 to 348 K Fluid Phase Equilibr. (IF 2.6) Pub Date : 2024-03-02 Pierre Six, Alain Valtz, Yulong Zhou, Zhiqiang Yang, Christophe Coquelet
In this study, we present new experimental data of vapor–liquid equilibrium for the binary system difluoromethane (R32) + 1,3,3,3-tetrafluoropropene (R1234ze(E)), measured at 273.14 and 363.32 K and at pressure ranging from 0.1568 to 4.3553 MPa. A “static-analytic”-type apparatus is used to do the measurements, with sampling of the equilibrium phases via capillary sampler (ROLSI®). We used three different
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Prediction of azeotropes position of refrigerant mixtures using the PHSC EoS Fluid Phase Equilibr. (IF 2.6) Pub Date : 2024-02-20 Shu Wang, Reza Shariyati
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Phase equilibria calculations of a hydrocarbon system consisting water and asphaltene using association equation of state: A generalized auto-tune procedure Fluid Phase Equilibr. (IF 2.6) Pub Date : 2024-02-19 Jalal Dakhelpour-Ghoveifel, Parvin Naser Khanabadi, Sedigheh Rafiei, Amin Daryasafar
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Empirical correlations of drug-and plant-based bioactive compound solubility in supercritical CO2: A comparative evaluation study Fluid Phase Equilibr. (IF 2.6) Pub Date : 2024-02-18 Christine Ann Obek, Agus Saptoro, Angnes Ngieng Tze Tiong, Zeinab Abbas Jawad, Zong Yang Kong, Suryadi Ismadji, Jaka Sunarso
Over the last few decades, supercritical fluid extraction process has greatly assisted the search for more medicinal and therapeutic properties of bioactive compounds from an extensive range of botanical matrices. The yield of supercritical fluid extraction is often limited by the solubility of a targeted solute in the solvent and thus knowledge on solubility has become one of the fundamental variables
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Solid-liquid phase equilibria of quaternary systems LiCl+KCl+NaCl+H2O and LiCl+KCl+MgCl2+H2O at 308.2K Fluid Phase Equilibr. (IF 2.6) Pub Date : 2024-02-15 Xiao-Feng Guo, Shi-Hua Sang, Chun-Xia He, Lan-Rong Zhao
The phase equilibria of quaternary systems LiCl+KCl+NaCl+HO and LiCl+KCl+MgCl+HO at 308.2 K were investigated by isothermal dissolution equilibrium method. The results reveal that the phase diagram of the quaternary system LiCl+KCl+NaCl+HO consists of one invariant point, three univariable curves and three equilibrium solid crystallization fields (LiCl·HO, NaCl and KCl). Two double salts appear in
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CO2 solubility and absorption rate analysis of a mixed poly(oxymethylene) dimethyl ethers (PODE3–5) solution Fluid Phase Equilibr. (IF 2.6) Pub Date : 2024-02-15 Yinjun Zhu, Xu Ling, Conger Deng, Honglin Chen, Zhigang Lei, Qian Lei
Efficient and economical carbon capture is critical to counteract the diverse problems of global warming. In this work, the solubility of carbon dioxide (CO) in different poly(oxymethylene) dimethyl ethers (PODE) solutions was experimentally investigated at temperatures from 278.15 to 308.15 K and pressures up to 1.2 MPa. The Henry's law constants of CO in the PODE system were determined and compared
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A generalized isobaric specific heat capacity model for hydrocarbons, hydrofluorocarbons, hydrofluoroolefins and their mixtures in the liquid phase Fluid Phase Equilibr. (IF 2.6) Pub Date : 2024-02-15 Bowen Sheng, Yanxing Zhao, Xueqiang Dong, Ercang Luo, Maoqiong Gong
Hydrocarbons (HCs), hydrofluorocarbons (HFCs), hydrofluoroolefins (HFOs) and their mixtures are important industrial fluids, widely used in energy, refrigeration and other fields. Their high-precision isobaric specific heat capacity () data is essential for process optimization and heat exchanger design. However, no high-precision generalized equation has been publicly reported for liquid HCs, HFCs
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On the diffusion of carbamazepine, acetaminophen and atenolol in water: An experimental and theoretical approach Fluid Phase Equilibr. (IF 2.6) Pub Date : 2024-02-08 Felisberto S. Mendes, Alexandre D.A. Gonçalves, Filipa I.S. Guiomar, Rafaela N. Martins, João P.Prates Ramalho, Luís F.G. Martins
Due to their intensive use, pharmaceuticals are now considered emerging pollutants which are able to contaminate both surface and groundwater resources. The design of most processes used to remove pharmaceuticals from wastewater requires the knowledge of some key properties, such as the diffusion coefficients of these solutes in water. In this work, the mutual diffusion coefficients of three pharmaceuticals
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Solubilities of hydrogen, nitrogen, and carbon dioxide in diphenylmethane Fluid Phase Equilibr. (IF 2.6) Pub Date : 2024-02-07 Xinyu Qin, Qing Duan, Yajun Wang, Junwei Cui, Ke Zhang, Shengshan Bi
Hydrogen (H), nitrogen (N) and carbon dioxide (CO) solubilities were measured at the temperature (313 to 363) K and the pressure (0.809 to 6.194) MPa. The reliability of the experimental system was verified by measuring the solubilities of N in dodecane and CO in decane at 344 K. The experimental data were fitted by empirical correlation , and the relative deviations between the experimental value
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Preface to special issue for Professor Yoshio Iwai Festschrift Fluid Phase Equilibr. (IF 2.6) Pub Date : 2024-02-06 Takeshi Furuya, Masashi Haruki, Yusuke Shimoyama
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Modelling of pure refrigerant thermodynamic properties and vapor-liquid equilibrium of refrigerant mixtures with the UMR-PRU model Fluid Phase Equilibr. (IF 2.6) Pub Date : 2024-02-05 Vassilis Koulocheris, Michaela Koliva, Vasiliki Louli, Epaminondas Voutsas
In this work, the UMR-PRU model is extended to refrigerant mixtures. Key properties of pure refrigerants, such as vapor pressure, saturated volume, heat capacity and enthalpy of vaporization are examined with the Peng-Robinson equation of state, to which UMR-PRU reverts for pure components, and appropriate modifications to the attractive and repulsive terms are made. For the extension of UMR-PRU to
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High pressure phase behaviour of ternary systems containing CO2 + fatty acid methyl esters Fluid Phase Equilibr. (IF 2.6) Pub Date : 2024-02-03 Sonja AM Smith, Carla Latsky-Galloway, Cara E Schwarz
High pressure bubble- and dewpoint data were measured for ternary mixtures of CO + methyl palmitate + (methyl stearate or methyl oleate). The reported data were measured in the range K, MPa, and total solute (fatty acid methyl ester) mass fractions ranging from 0.020 to 0.618 g⋅g. The phase transition pressures in all the mixtures increase monotonically as temperature increases. Investigation of the
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Preferential adsorption in a near-critical binary fluid mixture as analyzed in the framework of the non-random two-liquid model Fluid Phase Equilibr. (IF 2.6) Pub Date : 2024-02-01 Y, o, u, h, e, i, , F, u, j, i, t, a, n, i
We consider a binary fluid mixture, which lies in the one-phase region near the demixing critical point. Short-range interactions between the mixture components and a solid surface in contact with the mixture can make the mixture composition inhomogeneous significantly near the surface. This inhomogeneity has been shown to cause various phenomena by using the renormalized local functional theory. In
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Modelling thermophysical properties of mixtures of 2-hydroxyethyl ammonium-based ionic liquids + water, methanol, or ethanol with the electrolyte-cubic plus association equation of state Fluid Phase Equilibr. (IF 2.6) Pub Date : 2024-02-01 Luis A. Follegatti-Romero, Xiaodong Liang
This work presents a theoretical study using the electrolyte Cubic-Plus-Association (e-CPA) equation of state combined with quantum chemistry computations, for modeling the density and speed of sound of mixtures containing 2-hydroxyethylammonium-based (2-HEA-based) ionic liquids (ILs) + water/methanol/ethanol over wide ranges of temperatures. The e-CPA ion parameters were estimated by a simultaneous
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Understanding the interactions between CO[formula omitted] and selected choline-based deep eutectic solvents using density functional theory Fluid Phase Equilibr. (IF 2.6) Pub Date : 2024-01-30 Mahula Santra, Deepak Kunzru, Dharamashi Rabari
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Prediction of vapor-liquid equilibrium and pvTx properties of mixtures containing HFOs, HFCs, HCs, and CO2 using polar PC-SAFT model Fluid Phase Equilibr. (IF 2.6) Pub Date : 2024-01-27 Shuzhou Peng, Erqi Wang, Kang Qing, Zhen Yang, Yuanyuan Duan
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On the thermodynamic properties of hydrolysed urine: Experimental data, predictive and correlative models for the design of concentrative urine treatment technologies Fluid Phase Equilibr. (IF 2.6) Pub Date : 2024-01-24 K. Dube, E. Mercer, S. Septien, C. Brouckaert, D. Ramjugernath, C.A. Buckley
Source-separated urine contains the potential for water, nutrient and energy recovery. During the recovery of such resources, urine treatment technologies undergo temporal changes in the thermodynamic properties of urine. To inform the design of thermal, membrane and electrochemical urine treatment processes, this study experimentally measured and modelled the thermophysical properties of synthetic
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Rigorous modeling the pH-dependent solubility of weak acids, weak bases and their salts Fluid Phase Equilibr. (IF 2.6) Pub Date : 2024-01-24 Espen Fritschka, Gabriele Sadowski
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Solid-liquid equilibrium solubility, modeling, Hansen solubility parameter and thermodynamic analysis of 2-Mercaptobenzimidazole in eleven mono-solvents and three binary solvents at different temperatures Fluid Phase Equilibr. (IF 2.6) Pub Date : 2024-01-20 Pengshuai Zhang, Keyi Lu, Han Sun, Chunxia Jin, Ranran Feng, Jixiu Deng, Jiaqi Sun, Shuwei Yu, Beibei Zhang, Lu Zhang, Jianzheng Li
The solubility of drugs is an important physicochemical data for its development and design. In this work, the solubility of 2-mercaptobenzimidazole (2-MBI) in eleven mono-solvent solvents (2-propoxyethanol, isopropyl acetate, butyl acetate, 2-methoxyethanol, 2-butanol, ethyl formate, 2-ethoxyethanol, isobutanol, 4-methyl-2-pentanone, 2-butoxyethanol and ethylene glycol) and three binary solvents
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High-pressure carbon dioxide solubility in a deep eutectic solvent (Choline Chloride/MDEA) + sulfolane—Experimental study and thermodynamic modeling using PC-SAFT equation of state Fluid Phase Equilibr. (IF 2.6) Pub Date : 2024-01-20 Hossein Ghanbari-Kalajahi, Ali Haghtalab
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Thermodynamic modeling using extended UNIQUAC and COSMO-RS-ES models: Case study of the cesium nitrate-water system over a large range of temperatures Fluid Phase Equilibr. (IF 2.6) Pub Date : 2024-01-19 Mouad Arrad, Kaj Thomsen, Simon Müller, Irina Smirnova
A comparison of two thermodynamic models is presented using the water-cesium nitrate system as case study. Both models were able to model the thermodynamic properties such as the osmotic coefficient, vapor pressure, mean activity coefficient and solubility with good accuracy. We show that it is possible to reproduce the temperature dependency of the properties using a simple set of parameters in the
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Thermophysical properties of the biofuel components: A mini-guide to the critical properties, heat capacities, and thermal conductivities Fluid Phase Equilibr. (IF 2.6) Pub Date : 2024-01-17 E, u, g, e, n, e, , D, ., , N, i, k, i, t, i, n
Experimental data on the critical temperature, critical pressure, heat capacity, and thermal conductivity of the compounds involved in the production of biofuels have been compiled and critically evaluated. The compilation contains the critical temperature and critical pressure of 56 compounds, the heat capacity of 63 compounds, and the thermal conductivity of 35 compounds and covers the period from
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Physico-chemical and spectroscopic study of some biologically potent molecules in aqueous solution of an anti-malarial drug molecule with reference to diverse molecular interactions simultaneously optimized by DFT Fluid Phase Equilibr. (IF 2.6) Pub Date : 2024-01-06 Anindita Poddar, Biplab Rajbanshi, Sukdev Majumder, Subhankar Choudhury, Ayesha Hossain, Mahendra Nath Roy
The various molecular interactions of amino acids, l-Asparagine (L-Asn) and l-Glutamine (L-Gln) in the aqueous solutions of Chloroquine diphosphate (CDP) had been explored comprehensively by various physicochemical as well as spectroscopic methodologies. Here we exposed the chemistry of l-Asparagine and l-Glutamine in aqueous solution of CDP by means of the apparent molar volume (ϕv), limiting apparent
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Evaluation and modification of group contribution methods for critical properties of organic compounds Fluid Phase Equilibr. (IF 2.6) Pub Date : 2024-01-04 Chao Zhou, Xuxue Zhang, Meiling Qi, Wenying Zhao, Shuguang Xiang
One of the challenges in estimating physical properties is selecting an appropriate estimation method. The group contribution methods for the estimation of normal boiling point critical properties were evaluated and modified with reference data. Firstly, the group contribution methods were evaluated by comparing the average relative error and relative error distribution of different methods. The results
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Professor Michelsen’s impact on physical property prediction at Linde engineering and ideas for future directions Fluid Phase Equilibr. (IF 2.6) Pub Date : 2024-01-05 Peter Burr, Hubert Franke, Andreas Grenner, Hans F. Kistenmacher, Oliver Koch, Gerhard A.R. Lauermann, Fernando de Azevedo Medeiros, Duncan Paterson, Elmar Sauer, Johann-Günter Simon
A retrospective of the challenges and developments in computational physical property prediction at Linde Engineering over the last 40 years is given. The outstanding impact of professor Michael Michelsen’s research in this area is highlighted by a transcript of a talk given by professor Kistenmacher, one of the former heads of the Physical Property Group at Linde Engineering.
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Vapor-liquid equilibrium measurements of ionic liquid [DEME][TFSI] with different hydrofluorocarbon refrigerants R152a, R32, and R143a Fluid Phase Equilibr. (IF 2.6) Pub Date : 2023-12-29 Ziwen Zhang, Kun Hou, Longhui Fang, Shuanlai Wang, Xiangyang Liu, Maogang He
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Thermal conductivity measurements for n-nonane and n-undecane at elevated temperature and pressure Fluid Phase Equilibr. (IF 2.6) Pub Date : 2023-12-30 Shuo Yuan, Yi Liu, Jingwei Cui, Xiong Zheng
Hydrocarbons have wide applications in various industrial processes, and the knowledge of thermophysical properties is the foundation for their utilization. As an important thermophysical property, the thermal conductivity of fluids is vital in the evaluation of energy conversion quality, like heat transfer enhancement, thermodynamic cycle efficiency evaluation, etc. Therefore, obtaining accurate experimental
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Machine learning coupled with group contribution for predicting the electrical conductivity of ionic liquids with experimental accuracy Fluid Phase Equilibr. (IF 2.6) Pub Date : 2024-01-02 Mohammed Amine Zebida, Kadda Argoub, Ali Mustapha Benkouider, Ahmed Yahiaoui, Khaled Toubal, Aicha Hachemaoui
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Tetrabutylammonium lactate semiclathrate hydrate phase equilibria and polymorphs Fluid Phase Equilibr. (IF 2.6) Pub Date : 2023-12-27 Iwan Townson, Charles Haynes, Peter Englezos
Clathrate hydrates can be used as a way of storing and separating gases at elevated pressures. Ionic semiclathrate formers, miscible in water, can promote the formation of hydrates, allowing for milder conditions in potential industrial applications such as cold energy storage and carbon sequestration. However, understanding semiclathrate formation has been difficult due to the complexity associated
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The secret of the Wilson equation Fluid Phase Equilibr. (IF 2.6) Pub Date : 2023-12-24 Romain Privat, Jean-Noël Jaubert, Georgios M. Kontogeorgis
60 years ago, Grant Wilson proposed the first successful activity coefficient model based on the local composition concept he introduced. The model has received wide acceptance and extensive applicability as it could represent accurately the vapor-liquid equilibria of complex mixtures. It could be readily extended to multicomponent systems without additional parameters and with good results. It has
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Crystallization risk of aromatic compounds in LNG production. Part II: The solubility of p-xylene in methane-rich mixtures down to cryogenic temperatures Fluid Phase Equilibr. (IF 2.6) Pub Date : 2023-12-13 Marco Campestrini, Salem Hoceini, Paolo Stringari
New measurements of solubility of solid p-xylene in solvents methane and (90% mol/mol)methane + (10% mol/mol)ethane have been carried out using a cryogenic apparatus and adopting a static-analytic method for temperatures from 273 K down to 128 K at nominal pressures of 3 and 6 MPa. Measured solid-liquid and solid-vapor equilibria have been compared to literature values of solubility of solid p-xylene
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A Cubic Equation of State with a Repulsion Term Fluid Phase Equilibr. (IF 2.6) Pub Date : 2023-12-15 Lihang Bai, Yiran Wang, Maogang He, Ying Zhang, Xiangyang Liu
A new cubic equation of state (EoS) was proposed to address the lack of repulsion terms in conventional cubic EoSs, with a molar critical compressibility factor Zc = 0.273 and suitable for most molecular fluids. Similar to Soave-Redlich-Kwong (SRK) EoS, its α-function is related to the fluids’ acentric factors by fitting with 44 molecular fluids. Differently, the new EoS can pass the α-consistency
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ORIENTATIONAL AND STERIC EFFECTS IN LINEAR ALKANOATES + N-ALKANE MIXTURES Fluid Phase Equilibr. (IF 2.6) Pub Date : 2023-12-14 Juan Antonio González, Fernando Hevia, Luis Felipe Sanz, Daniel Lozano-Martín, Isaías García de la Fuente, José Carlos Cobos
The CH3(CH2)uCOO(CH2)vCH3 + n-alkane mixtures have been investigated on the basis of an experimental database containing effective dipole moments of esters, and excess molar functions of the systems: enthalpies (HmE), volumes (VmE), isobaric heat capacities (CpmE) and isochoric internal energies (UVmE) and by means of the application of the Flory model and the Kirkwood-Buff formalism. The situation
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Predicting thermophysical properties of alkanes and refrigerants using machine learning algorithms Fluid Phase Equilibr. (IF 2.6) Pub Date : 2023-12-14 Kiran Rathod, Sai Charan Ravula, Prasanna Sai Chandra Kommireddi, Rahul Thangeda, Gota Kikugawa, Hari Krishna Chilukoti
In this study, we have trained and compared five regression machine learning (ML) algorithms to assess their predictive capabilities in reproducing thermodynamic and transport properties of alkanes as well as refrigerants. We also examined the pairwise correlation between the input features, which consisted of molecular structural details for alkanes and the number of different atoms for refrigerants
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Density and speed of sound of (iodobenzene + n-alkane) liquid mixtures at T = (288.15 to 308.15) K. Application of the Prigogine-Flory-Patterson model Fluid Phase Equilibr. (IF 2.6) Pub Date : 2023-12-14 Fernando Hevia, Daniel Lozano-Martín, Juan Antonio González, Luis Felipe Sanz, Isaías García de la Fuente, José Carlos Cobos
(Iodobenzene + n-alkane) liquid mixtures have been studied experimentally, in terms of densities (ρ) and speeds of sound (c), and theoretically, by the application of the Prigogine-Flory-Patterson (PFP) model. The n-alkanes considered are n-heptane, n-decane, n-dodecane, and n-tetradecane. ρ and c measurements have been performed at a pressure p = 0.1 MPa and in the temperature range T = (288.15 to
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Prediction of polycyclic aromatic hydrocarbons solubility in different solvents Fluid Phase Equilibr. (IF 2.6) Pub Date : 2023-12-14 Monique C.R. Camargo, Edgar T. de Souza, Paula B. Staudt, Rafael de P. Soares
The study of solid–liquid equilibrium plays an important and significant role for many industrial applications. In this study, the solubility prediction of polycyclic aromatic hydrocarbons (PAHs) in different solvents was evaluated for COSMO-SAC, COSMO-SAC-Phi, and UNIFAC (Do) models. UNIFAC (Do) produced good results for most systems, with the performance degrading for the solubility of PAHs with
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Sustainable pathways to generate hydrogen: A thermodynamic view Fluid Phase Equilibr. (IF 2.6) Pub Date : 2023-11-29 Eirini Karakatsani, Kim Aasberg-Petersen
We hereby share our perspective and experience regarding hydrogen thermodynamics. The thermodynamic modeling of hydrogen and hydrogen-containing mixtures seen from a historical perspective, beginning in 1979 with the publication of Daubert and Graboski on the modification of SRK EoS to systems containing hydrogen, up to nowadays where different tools as molecular simulations are in place, is shortly
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Impact of polyethylene glycol molar mass and structural isomer of alcohol on the solubility and dissolution enhancement of mesalazine Fluid Phase Equilibr. (IF 2.6) Pub Date : 2023-11-25 Amir Hossein Nasri, Parisa Jafari, Salar Hemmati, Mohammad Barzegar-Jalali, Elaheh Rahimpour, Abolghasem Jouyban
This work reports the solubility of mesalazine (5-ASA) in mole fraction terms (x1,T) in mono-solvents of polyethylene glycol (PEG) 400, 1-propanol and 2-propanol along with their binary mixtures in different mass fractions of PEG 400 at 293.15–313.15 K and atmospheric pressure which measured experimentally by a shake-flask technique. The solubility of 5-ASA in these mixtures not only enhances with
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Evaluation of different equations of state and free-volume approaches for unified modeling of diffusion and thermodiffusion coefficients Fluid Phase Equilibr. (IF 2.6) Pub Date : 2023-11-30 Andre P.C.M. Vinhal, Hadise Baghooee, Alexander Shapiro
This article is a development and testing of the previously suggested theoretical approach for simultaneous thermodynamic modeling of diffusion and thermodiffusion coefficients. The new theoretical framework allows for the calculation of transport properties with the aid of the concepts of penetration distances and emission functions, which are fully determined from thermodynamic equations that relate
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Solubility of cinnarizine in natural deep eutectic solvent (camphor + menthol) and correlation with different solubility models Fluid Phase Equilibr. (IF 2.6) Pub Date : 2023-11-29 Abhinab Goswami, Syed Nazrin Ruhina Rahman, Amoolya Sree, Tamilvanan Shunmugaperumal
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Solid-liquid-vapour equilibrium conditions of tetra-iso-amyl ammonium bromide (TiAAB) semiclathrates formed from H2 Fluid Phase Equilibr. (IF 2.6) Pub Date : 2023-11-25 Zhang Ye, Matthew Clarke, Praveen Linga
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Vapor-liquid equilibrium for binary systems containing n-alkanes and cycloalkanes Fluid Phase Equilibr. (IF 2.6) Pub Date : 2023-11-20 Ying-Chieh Hung, Shao-Wei Su, Jia-Wei Yan, Gui-Bing Hong
In this study, VLE data for five binary systems comprising n-octane, n-nonane, methylcyclopentane, and methylcyclohexane were measured using the total pressure method at 393.15 K, 433.15 K, and 473.15 K. The NRTL-HOC and the UNIQUAC-HOC models were used to successfully correlate all VLE data and determine binary interaction parameters. No azeotropic behavior was observed in any of the binary systems
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Phase equilibrium in canonical cubic structure I (sI) and II (sII) and hexagonal (sH) gas hydrate solid solutions Fluid Phase Equilibr. (IF 2.6) Pub Date : 2023-11-21 Peter Englezos
Canonical clathrate or gas hydrates of structure I, II and H are the main interest of engineers and scientists in a variety of technological fields including flow assurance in hydrocarbon pipelines and processing facilities, natural gas recovery from the earth's hydrates, CO2 capture and storage, methane and H2 storage etc. Clathrate hydrate systems exhibit a variety of phase equilibria and the knowledge
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Combined reaction and diffusion across the interface in reactive nonuniform liquid systems Fluid Phase Equilibr. (IF 2.6) Pub Date : 2023-11-20 Joe Hajjar, Sabine Enders
A recently introduced theoretical framework is generalized to multicomponent reactive nonuniform systems. The modified and generalized Cahn-Hilliard equation is combined with a chemical kinetics model. Kinetic rate equations, which are formulated with activities rather than concentrations, are combined with non-Fickian diffusion driven by gradients in chemical potential. Based on the incompressible
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Unified flash calculations with isenthalpic and isochoric constraints Fluid Phase Equilibr. (IF 2.6) Pub Date : 2023-11-17 V. Lipovac, O. Duran, E. Keilegavlen, F.A. Radu, I. Berre
In the unified flash procedure, a persistent set of unknowns and equations are solved in equilibrium calculations, allowing for simultaneous phase stability and split calculations. For fluids in a subcritical thermodynamic state characterized by pressure and temperature, modeling both liquid and gas phases with inequality conditions for phase fractions has been shown to incorporate the tangent-plane
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Vapor-liquid-liquid equilibrium (VLLE), density, and viscosity of the ternary mixtures of normal hexane, water and bitumen at T=185–210°C and at P= 2.5 MPa Fluid Phase Equilibr. (IF 2.6) Pub Date : 2023-11-22 Chukwuemeka Nwokoye, Devjyoti Nath, Mahmood Abdi, Hassan Hassanzadeh
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Thermodynamic modeling of double azeotropy systems Fluid Phase Equilibr. (IF 2.6) Pub Date : 2023-11-17 Nooram Anjum, Shigeo Oba, Toshihiko Hiaki, Cheng-Ju Hsieh, Chau-Chyun Chen
Azeotropes are boiling liquid mixtures which have identical vapor and liquid compositions. Known as polyazeotropy, azeotropic mixtures may exhibit more than one azeotrope at a given temperature or pressure. While the thermodynamic condition for azeotrope formation in vapor-liquid equilibrium is well established, thermodynamic modeling of mixtures exhibiting polyazeotropy remains challenging and prior
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Influence of the temperature and type of macromolecule on phase diagrams of aqueous two-phase systems Fluid Phase Equilibr. (IF 2.6) Pub Date : 2023-11-17 Keycianne da Cruz Silva, Letícia Daniela de Souza, Vinicius Azevedo Gomes, Leandro Rodrigues de Lemos
Phase diagrams for aqueous two-phase systems formed by L64 + Na2SO3 + H2O, F68 + Na2SO3 + H2O, polyethylene glycol 10,000 g·mol–1 (PEG10k) + Na2SO3 + H2O and PEG 35,000 g·mol–1 (PEG35k) + Na2SO3 + H2O were determined experimentally at temperatures of 278.15, 288.15 and 298.15 K, at 0.09 MPa. The binodal curve is not significantly shifted with varying temperature, indicating a small change on the system
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A unified presentation of phase stability analysis including all major specifications Fluid Phase Equilibr. (IF 2.6) Pub Date : 2023-11-14 Dan Vladimir Nichita
The major specifications for phase equilibrium are: pressure and temperature (PT), volume, temperature and moles (VTN), pressure, enthalpy and moles (PHN), pressure, entropy and moles (PSN), internal energy, volume and moles (UVN) and entropy, volume and moles (SVN). For some of these specifications, stability testing is not well documented in the literature. It appears that derivations of stability
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Enhancing the accuracy of physics-informed neural network surrogates in flash calculations using sparse grid guidance* Fluid Phase Equilibr. (IF 2.6) Pub Date : 2023-11-11 Yuanqing Wu, Shuyu Sun
Flash calculations pose a significant performance bottleneck in compositional-flow simulations. While sparse grids have helped mitigate this bottleneck by shifting it to the offline stage, the accuracy of the surrogate model based on physics-informed neural networks (PINN) is still inferior to that of the sparse grid surrogate in many cases. To address this issue, we propose the sparse-grid guided