Theory and Modeling of Nanostructured Materials
A special issue of Nanomaterials (ISSN 2079-4991). This special issue belongs to the section "Theory and Simulation of Nanostructures".
Deadline for manuscript submissions: 1 May 2026 | Viewed by 85
Special Issue Editors
2. Diamond Light Source, Rutherford Appleton Laboratory, Didcot OX11 0QX, UK
Interests: nanomaterials; diffraction; scattering; atomistic simulations; disorder; layered materials; catalysis; environmental remediation science
Special Issue Information
Dear Colleagues,
Advanced theoretical and modelling approaches have proven essential for the detailed and systematic investigation of the chemical and physical properties of nanostructured materials, as well as for understanding their formation kinetics and the environmental factors influencing their crystallization. Theoretical methods provide fundamental insights into the governing principles and mechanisms at play. Modelling approaches, on the other hand, enable the simulation and prediction of material behavior under various conditions. As computational capabilities continue to advance and increasingly align with experimental observations, modelling has become a cornerstone in guiding synthesis strategies, optimising material performance for real-world applications, and exploring extreme conditions affecting their formation. Theoretical studies have become indispensable for navigating the vast design space enabled by emerging chemical synthesis techniques and for uncovering the fundamental mechanisms that govern macroscopic properties. A wide range of theoretical and modelling approaches—from ab initio to continuum-solid models—are employed to explore the nanoscale domain. In parallel, novel theoretical frameworks and AI-driven methodologies are continually expanding the scope and precision of materials prediction.
This Special Issue will showcase the latest research on the theoretical modelling and simulation of low-dimensional systems, including quantum dots, single crystals, multicomponent or polycrystalline and layered nanoparticles, nanotubes, and nanorods. We welcome contributions on predictive modelling, theory-driven design, and multiscale simulations addressing the mechanical, electronic, and thermal properties of nanostructured materials, as well as studies of their dynamic processes, including nucleation, growth, and phase transformations. We particularly encourage submissions focused on complex nanostructures, including clay minerals, hard-carbon, core@shell, high-entropy alloy, and polycrystalline nanomaterials. We invite researchers to contribute original studies that advance the theoretical understanding and predictive capabilities in the field of nanomaterials.
Dr. Alberto Leonardi
Prof. Dr. David Bish
Guest Editors
Manuscript Submission Information
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Keywords
- nanostructured materials
- nanocrystals
- layered materials
- nanotubes
- quantum dots
- Finite-Element Modelling (FEM)
- Monte Carlo (MC)
- Molecular Dynamics (MD) & Molecular Mechanics (MM)
- Ab-initio & Density Functional Theory (DFT)
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