Theoretical and Computational Studies of Nanocrystals
A special issue of Nanomaterials (ISSN 2079-4991). This special issue belongs to the section "Theory and Simulation of Nanostructures".
Deadline for manuscript submissions: 12 September 2025 | Viewed by 1345
Special Issue Editor
Interests: nanothermodynamics; molecular dynamics; density functional theory; machine learning; electrocatalytic materials
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
The size effect holds prominent significance for comprehending and dissecting various attributes of nanomaterials and possesses immense value for the research and design of high-performance novel materials. As early as 2001, the thermodynamicist Hill advocated that thermodynamics at the nanoscale should be actively and extensively explored as it can offer novel development opportunities for the traditional thermodynamic theory. Against this backdrop, scientists have conducted many experiments and theoretical studies using diverse methods and attained numerous affirmative outcomes. This Special Issue of "Nanomaterials" is intrigued by the following areas:
- Research related to theoretical models. Owing to the computing capacity of the current computer systems, the number of atoms in first-principles and molecular dynamics simulation calculations is relatively limited, while the continuum theory provides possibilities for studying materials at this scale.
- New algorithms at the nanoscale. There are scarce accurate computing tools at the nanoscale, which poses challenges to the analysis of the laws and the design of materials at the micro-nano scale. The vigorous development of large-scale computing tools is highly beneficial.
- Theory-algorithm-verification studies. Combining theory-experiment, algorithm-experiment, and theory-algorithm-experiment can better expound the intrinsic laws of materials and support material design.
- Reviews on the theory and calculation of nanomaterials, including the current situation and research progress, are also of positive significance for the research in the theory and calculation of nanomaterials. This Special Issue invites contributions from experts to provide a comprehensive perspective on the theory, calculation, and application of nanomaterials.
Dr. Xiaohua Yu
Guest Editor
Manuscript Submission Information
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Keywords
- size effect
- nanothermodynamic
- theories computational
- computing method
- research progress
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