Molecular Dynamics in Materials Science: Methods, Simulations and Applications
A special issue of Materials (ISSN 1996-1944). This special issue belongs to the section "Mechanics of Materials".
Deadline for manuscript submissions: closed (20 September 2023) | Viewed by 1318
Special Issue Editor
Interests: theoretical chemistry; computational chemistry; molecular dynamics (MD) simulations; magnetic resonance spectroscopy; Electron Paramagnetic Resonance (EPR); soft matter; liquid crystals
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
MD modelling has become a valuable complementary tool to experimental techniques in the study of complex materials. MD simulations can now access unprecedented temporal and spatial scales, with fully atomistic simulations reaching microseconds in length on systems composed of hundreds of thousands of atoms. The refinement of force-field parameters has considerably increased the accuracy of MD simulations. Importantly, it is becoming increasingly common to carry out MD modelling studies of molecular systems prior to actual experiments and even synthesis. The accuracy of MD in conjunction with novel data processing algorithms allows the reliable prediction of physical, chemical, and spectroscopic properties of materials, thus not only assisting in the interpretation of experimental data but also influencing experimental design and strategies for developing new materials with desired functionalities. With further advances in computer power, the accessibility of MD software, the parallelisation of codes, and emerging AI algorithms, the impact of MD modelling on materials science is anticipated to grow even stronger in the near future.
This Special Issue aims to highlight recent achievements in the development of MD simulation methods and models as well as their applications to various systems and phenomena in materials science. It is my pleasure to invite you to submit your works in the form of preliminary communications, original research articles or reviews.
Potential applications include, but are not limited to, the following:
- Liquid crystals;
- Lyotropic and chromonic systems;
- Lipid-based systems;
- Polymer systems;
- Nanomaterials;
- Solids;
- Thin films;
- Metal organic frameworks;
- Bio-inspired materials.
Dr. Vasily Oganesyan
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. Materials is an international peer-reviewed open access semimonthly 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 2600 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
- MD simulations
- materials science
- molecular dynamics
- computer modelling of materials
- MD methods
- MD models
- prediction of properties from MD
- force fields
- atomistic MD
- coarse-grained MD
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