Computational Design and Characterization of Membranes, Membrane Materials and Membrane Separation Processes

Dear Colleagues,

Computational modelling and simulation is a consolidated branch in the multidisciplinary field of membrane science and technology that traditionally covers chemistry, physics and materials science, as well as chemical engineering and process technology. It owes its rapid growth to its promise of investigating materials’ properties beyond the limits of experimental techniques. Using a multiscale modelling approach, materials are investigated from an atomic level to assess structural properties and process performance. For instance, modelling can provide 3-dimensional spatial models of the membane materials and their free volume; it can provide qualitative and quantitative information on noncovalent interactions between a molecular penetrant and the membrane; provide compatibility between different materials in mixed matrix membranes; provide information on the kinetics of penetrant transport within the bulk (free volume) or in the pores of a membrane material. At a higher scale, modelling can help to predict or understand the performance of a membrane module, a pilot plant or a full-scale separation process.

In this Special Issue of Computation, entitled “Computational Design and Characterization of Membranes, Membrane Materials and Membrane Separation Processes” we invite scientists, engineers, and practitioners to submit full research papers, communications and review articles based on pure computational investigation of membrane materials and processes, or on a comparison and/or correlation between computational and experimental findings, covering all the aspects of membrane science and technology.

Dr. Alessio Fuoco
Dr. Giorgio De Luca
Dr. Elena Tocci
Dr. Johannes Carolus (John) Jansen
Guest Editors

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 250 words) can be sent to the Editorial Office for assessment.

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-anonymized peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Computation 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 1800 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.