Editorial Board Members’ Collection Series: Molecular Simulation and Thermodynamics
A special issue of Thermo (ISSN 2673-7264).
Deadline for manuscript submissions: 20 May 2025 | Viewed by 4139
Special Issue Editors
Interests: multiscale materials modeling; thermodynamics; in silico toxicology; safe and sustainable by design; deep eutectic solvents; CO2 capture; nanomaterials; phase equilibrium; physical chemistry
Special Issues, Collections and Topics in MDPI journals
Interests: thermodynamics; fluid phase equilibrium; structure–properties relationships; various thermodynamic-based models; process simulation models
Special Issues, Collections and Topics in MDPI journals
Interests: design and manipulation of molecular/materials chemistry and structure for new property discovery, new functionality, and technology development by combining theoretical and experimental methods; high performance computing; quantum chemistry; statistical mechanics; polymer physics; materials and biomolecular engineering
Special Issues, Collections and Topics in MDPI journals
Interests: thermodynamics; phase-equilibrium; molecular simulation; separation processes
Special Issues, Collections and Topics in MDPI journals
Interests: chemical and solution thermodynamics; solute transfer properties; phase equilibria
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
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 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. 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 1000 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
- multiscale materials modeling
- in silico safety and sustainability
- advanced equations of state
- predictive modelling
- molecular thermodynamics
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Planned Papers
The below list represents only planned manuscripts. Some of these manuscripts have not been received by the Editorial Office yet. Papers submitted to MDPI journals are subject to peer-review.
Tentative title: Thermochemical and Kinetic Analysis of the Self-Catalyzed Hydrogen Atom Transfer (SC-HAT) Reactions – A New Class of Combustion Processes
Authors: Rubik Asatryan, Jason Hudzik, Venus Amiri, and Mark Swihart