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Processes
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Phase Equilibrium in Chemical Processes: Experiments and Modeling
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Phase Equilibrium in Chemical Processes: Experiments and Modeling

A special issue of Processes (ISSN 2227-9717). This special issue belongs to the section "Chemical Processes and Systems".

Deadline for manuscript submissions: 30 June 2025 | Viewed by 2858

Special Issue Editor

Dr. Ali Aminian

E-Mail Website
Guest Editor
Institute of Physics, Faculty of Science and Technology, University of Silesia in Katowice, 41-500 Chorzów, Poland
Interests: thermodynamic; phase equilibrium; molecular dynamic simulation; vapor–liquid equilibrium

Special Issue Information

Dear Colleagues,

At present, processes in which phase equilibrium or phase separation occur are of great importance because they dictate the design of new separation processes or can be dedicated to the optimization of an existing one. This is very crucial since phase equilibrium and thermophysical/transport property data help engineers and scientists in various technological sectors, including flow assurance systems, drug solubility and amorphism, biomolecular physics, refrigeration, chemical reactions, phase stability, extraction, leaching, supercritical fluids, nano and nanoconfined fluids, and green solvents. Therefore, both experimental and modeling studies are welcomed in order to critically address issues pertinent to phase equilibrium for pure substances or the mixture of polar, non-polar, ionic, polymeric, or solid compounds, where complex interactions among constituent molecules have hindered our understandings of the system as a whole.   

We aim to present advances in experimental methods, theoretical approaches, and molecular dynamics simulations concerning vapor (or air)–liquid, liquid–liquid, solid–fluid, or multiphase systems which report new measuring techniques, experimental data, or modeling for different applications.

Topics include, but are not limited to, the following:

  • Phase equilibria, solvation, transport, and thermophysical properties of matters including solids, aqueous salts, or hydrates
  • Extraction and separation using different solvents or mixture of solvents
  • Experimental polymorphic crystallization and solid–liquid equilibria of chemicals and pharmaceuticals
  • Thermodynamics of aqueous or non-aqueous mixtures
  • MD and Monte Carlo simulations of macromolecules, electrolytes for battery applications, nanoconfined water, or interactions in the presence of H2 or supercritical CO2
  • QM/MM calculations for the conformers, adsorption, solubility or binding energy, structural dynamics, and flexibility
  • CALPHAD for thermodynamic, kinetic, and other properties of multicomponent systems using gE, cubic, and advanced EoS models

Dr. Ali Aminian
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Processes is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2400 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • separation using crystallization
  • liquid–liquid biomolecular separation
  • experimental thermodynamics of supercritical fluids
  • chemical equilibrium in reacting systems
  • phase equilibrium calculations in aqueous and nonaqueous mixtures
  • density functional theory (DFT) studies

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Published Papers (2 papers)

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Research

14 pages, 1843 KiB  
Article
Determination and Analysis of Solubility of HC-290 (Propane) in [hmim][Tf2N]
by Wei Shi, Jianrong Shi and Xiaopo Wang
Processes 2025, 13(4), 945; https://doi.org/10.3390/pr13040945 - 22 Mar 2025
Viewed by 264
Abstract
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 imidazolium-based ionic [...] Read more.
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 imidazolium-based ionic liquid [hmim][Tf2N] has emerged as a promising candidate as an absorbent used in absorption refrigeration systems. In addition, due to having a higher specific heat and higher latent heat of evaporation, hydrocarbons such as HC-290 have been considered as good alternative refrigerants in compression refrigeration cycles. In order to explore the possibility of using HC-290 in the absorption refrigeration cycle, the exact phase behavior of HC-290 with absorbents should be known. Therefore, in this work, the isochoric saturation method was used to determine the solubility of HC-290 in [hmim][Tf2N] over a temperature range of 283.15 K to 343.15 K. The experimental data were modeled using the non-random two-liquid (NRTL) activity coefficient model and the Krichevsky–Kasarnovsky (K-K) fugacity model. The average absolute relative deviations for the mole fraction of HC-290 in [hmim][Tf2N] between this work and calculated results from the models were 0.76% (NRTL) and 0.78% (K-K), and the corresponding maximum relative deviations were 3.39% and 3.24%. Based on the NRTL model, the Gibbs free energy, enthalpy change, and entropy change in the dissolution process of HC-290 in [hmim][Tf2N] were calculated and discussed. Furthermore, the Henry’s constants of various refrigerants in [hmim][Tf2N] were calculated at 313.15 K and 333.15 K, and the results were systematically compared. Full article
(This article belongs to the Special Issue Phase Equilibrium in Chemical Processes: Experiments and Modeling)
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17 pages, 12531 KiB  
Article
Phase Equilibria Study of the MgO–CaO–SiO2 Slag System with Ferronickel Alloy, Solid Carbon, and Al2O3 Additions
by Nandhya K. P. Prikusuma, Muhammad G. Algifari, Rafiandy A. Harahap, Zulfiadi Zulhan and Taufiq Hidayat
Processes 2024, 12(9), 1946; https://doi.org/10.3390/pr12091946 - 11 Sep 2024
Viewed by 1215
Abstract
Knowledge of the phase equilibria in the MgO–CaO–SiO2–Al2O3 slag system is crucial for the nickel laterite smelting process. The phase equilibria of this slag system were experimentally investigated, focusing on the olivine and tridymite/cristobalite primary phase fields, using [...] Read more.
Knowledge of the phase equilibria in the MgO–CaO–SiO2–Al2O3 slag system is crucial for the nickel laterite smelting process. The phase equilibria of this slag system were experimentally investigated, focusing on the olivine and tridymite/cristobalite primary phase fields, using high-temperature equilibration and quenching methods, followed by Scanning Electron Microscopy–Energy Dispersive X-Ray analysis. The phase equilibria of the MgO–CaO–SiO2 slag system at 1400 °C and 1500 °C were first determined in the absence of ferronickel alloy. The phase equilibria between 1400 °C, 1450 °C, and 1500 °C were then determined under a reducing condition, i.e., at equilibrium with ferronickel alloy and solid carbon. Finally, the effect of Al2O3 addition on the liquidus and solidus compositions in the slag system under the reducing condition was investigated at 1400 °C and 1450 °C. Comparisons between the experimentally constructed diagram, previous data, and FactSage-predicted phase diagrams have been provided and discussed. The present study identified the liquid slag both in the absence and presence of ferronickel alloy and solid carbon, as well as in the presence of Al2O3 impurity, within the formation boundaries of olivine and tridymite/cristobalite solids. Identifying the liquid slag area is essential to ensure that the nickel laterite smelting slag can be tapped from the furnace. Full article
(This article belongs to the Special Issue Phase Equilibrium in Chemical Processes: Experiments and Modeling)
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