Phase Equilibrium in Chemical Processes: Experiments and Modeling

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 g^E, 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.

• 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