Editorial Board Members’ Collection Series: Molecular Simulation and Thermodynamics

Dear Colleagues,

This Special Issue is devoted to multiscale materials modelling approaches for the design of safe, sustainable and functional materials and their use for various applications. In fact, research considering atomistic- and molecular-level simulations, such as first-principles (specially Density Functional Theory) and classical molecular dynamics simulations for predicting a materials’ relevant physicochemical properties and phase equilibria in solid, liquid and gas phases, are welcome. Mesoscale simulations as well as upscale theoretical studies (including computational fluid dynamics, process engineering) coupling molecular level simulations with thermodynamics modelling (including advanced equations of state) will be also considered. Studies coupling fundamental atomic-level simulations with thermodynamics modelling and process engineering are additionally welcome. Finally, in silico studies for predicting materials’ safety and sustainability as well as their environmental impact will be also included in this Special Issue.

Prof. Dr. Santiago Aparicio
Prof. Dr. Johan Jacquemin
Prof. Dr. Steve Lustig
Dr. Andrew S. Paluch
Prof. Dr. William E. Acree, Jr.
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-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Thermo is an international peer-reviewed open access quarterly 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 1200 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.