Symmetry in Molecular Simulation
A special issue of Symmetry (ISSN 2073-8994). This special issue belongs to the section "Engineering and Materials".
Deadline for manuscript submissions: 28 February 2026 | Viewed by 48
Special Issue Editors
Interests: molecular dynamics simulation; computational materials science; computational nanomechanics
Special Issue Information
Dear Colleagues,
This Special Issue on “Symmetry in Molecular Simulation” aims to highlight recent advancements in the atomic and molecular scale understanding of the mechanical, physical, and chemical behaviors of advanced and nanostructured materials. We invite contributions that provide novel insights through molecular dynamics simulations, multiscale modeling, theoretical approaches, mathematical modeling, finite element methods, and machine learning techniques.
The Special Issue will specifically focus on materials such as composites, alloys, superalloys, high-entropy alloys, amorphous solids, ceramics, two-dimensional materials, and other emerging nanostructured and hybrid materials. Emphasis will be placed on original studies that investigate microstructural evolution, symmetric and non-symmetric crystalline changes, nanomaterial characterization, and property prediction at the atomic scale with clear engineering significance. Recent advances in nanofluids, polymer systems, biopolymers, and membrane technologies represent some of the most compelling and highly anticipated topics in this Special Issue. Additionally, particular emphasis is placed on factors that disrupt asymmetries in the microstructure of materials, such as the emergence of an amorphous phase within a crystalline structure or the presence of functional groups in polymers.
Our objective is to promote research that connects atomic-scale transformations with macroscopic material behavior, facilitating cost-effective design and application of novel materials. We encourage both review articles and original research papers that address cutting-edge technologies and contemporary scientific challenges.
In this Special Issue, original research articles and reviews are welcome. Research areas may include (but not limited to) the following:
- Both 2D and 3D nanostructured materials, including symmetric geometry and lattice;
- Simulation of additive manufacturing processes;
- Boiling, nanofluids, wastewater and membranes;
- Metal-based, ceramic, and bio-nanocomposites;
- Metallic glasses and intermetallic compounds;
- Pure metals, conventional and high-entropy alloys;
- Powder and granular systems;
- Physical and chemical behavior of materials;
- Applications for materials and mechanical engineering.
We look forward to receiving your contributions.
Dr. Arash Kardani
Dr. Farrokh Yousefi
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. Symmetry 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 2400 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
- symmetry in atomic-scale lattice disorders
- nanomaterial characterization
- property prediction (mechanical, thermal, electronic) of advanced materials
- computational method development with engineering significance
- molecular dynamics simulations
- symmetry in multiscale modeling
- mathematical/theoretical frameworks
- machine learning approaches
- finite element methods
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