Multiscale Modeling of Emerging Two-Dimensional (2D) Materials and Devices
A special issue of Coatings (ISSN 2079-6412).
Deadline for manuscript submissions: closed (31 July 2021) | Viewed by 13753
Interests: multiscale modeling; advanced materials; molecular dynamics; finite element; density functional theory; physics of materials
Interests: molecular and organic electronics; bionanotechnology; nanostructures; methods development
Special Issues, Collections and Topics in MDPI journals
Recent advances and successes in the fabrication of two-dimensional (2D) materials with exceptional physical, electronic, optical, and mechanical properties have provided new possibilities to design advanced and more efficient devices. Since experimental studies at the nanoscale level are complicated, expensive, and time-consuming, computer simulations are inevitable to evaluate the intrinsic properties of 2D materials and design novel structures on the basis of this novel and advancing class of materials. In this Special Issue, we welcome high-quality and original research articles focusing on the multiscale modeling of structures and devices, exploiting the wonderful properties of 2D materials.
In particular, the topics of interest include, but are not limited to:
- First-principles density functional theory calculations;
- Ab-initio molecular dynamics simulations;
- Classical molecular dynamics simulations of thermal and mechanical properties;
- Application of artificial intelligence in the design and optimization of 2D nanostructures;
- Machine learning and prediction of novel 2D materials;
- Computer reconstruction of nanostructured materials;
- Statistical methods for the evaluation of nanostructured materials properties;
- Modelling of rechargeable metal-ion batteries;
- 2D nanomaterials for energy application;
- Multiscale modelling of solar cells and fuel cells;
- Multiscale modelling of nanocomposite materials;
- Finite element and continuum modelling of nanostructured materials;
- Micromechanical theories;
- First-principles methods for the modelling of heat conduction at the nanoscale;
- Charge and heat transport in 2D materials and heterostructures.
Dr. Bohayra Mortazavi
Prof. Dr. Gianaurelio Cuniberti
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. Coatings 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 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.