Exploring Theory and Simulation of Nanostructures: A Review Series
A special issue of Nanomaterials (ISSN 2079-4991). This special issue belongs to the section "Theory and Simulation of Nanostructures".
Deadline for manuscript submissions: 23 January 2026 | Viewed by 11
Special Issue Editors
Interests: advanced composite materials; computational mechanics; damage and fracture mechanics; nanomaterials and nanotechnology; structural mechanics; solid mechanics
Special Issues, Collections and Topics in MDPI journals
Interests: advanced composite materials; computational mechanics; doubly curved shells; functionally graded materials; generalized differential quadrature; multifield analysis; nanomaterials and nanotechnology; solid mechanics; theory of structures
Special Issues, Collections and Topics in MDPI journals
Interests: advanced composite materials; doubly curved shells; functionally graded materials; generalized differential quadrature; higher-order theories; lattice honeycomb and anisogrid; multifield analysis; semi-analytical solutions
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Nanostructures are increasingly used in modern materials science, enabling breakthroughs in electronics, energy storage, catalysis, and biomedicine; consequently, the knowledge of their behavior at the nanoscale requires robust theoretical frameworks and advanced simulation techniques capable of capturing phenomena dominated by quantum effects, surface interactions, and size-dependent properties. This Special Issue aims to explore the foundational theories and state-of-the-art simulation methods used to investigate nanostructures, including quantum mechanical models such as density functional theory (DFT), many-body perturbation theory, and tight-binding approaches, as well as classical and semiclassical techniques like molecular dynamics and Monte Carlo simulations. We are interested in understanding how these methods are applied to study the structural, electronic, optical, and mechanical properties of various nanostructured systems, including nanoparticles, nanowires, 2D materials, and hybrid nanocomposites. Contributions related to challenges of scalability, accuracy, and computational cost are welcome, alongside emerging strategies such as machine learning, multiscale modeling, and high-throughput screening, in order to provide a comprehensive overview of the theoretical and computational framework for the predictive design and discovery of next-generation nanomaterials.
Dr. Rossana Dimitri
Dr. Francesco Tornabene
Dr. Matteo Viscoti
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.
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Keywords
- computational methods
- constitutive models
- fracture mechanics
- multiscale modeling
- multiphysics
- nanomaterials
- optimization design
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