Modeling and Simulations of Nanoporous Materials: Design and Function
A special issue of Materials (ISSN 1996-1944). This special issue belongs to the section "Materials Physics".
Deadline for manuscript submissions: closed (20 November 2023) | Viewed by 1605
Special Issue Editor
Interests: advancing mathematical modeling methodology and simulation techniques; physics-informed machine learning; porous structures and interfaces: characterization, thermodynamics, and transport; structure–property relationships in soft matter; statistical mechanics, especially in application to complex media and molecules
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Nanoporous materials are now widespread in the chemical industry and in biomedical devices. Over recent years, they have greatly expanded in terms of the available variety and applications. Rapid progress in computational power and modeling techniques has enabled the physics- and data-driven discovery of new material structures and the optimization of their functions. This Special Issue presents recent advances in the fundamentals, methodology and applications of molecular simulations for the computational design of nanoporous materials and their applications.
First, we invite manuscripts on the simulation design of microporous crystals (zeolites doped with various cations, new nodes and ligands of MOFs to achieve a desired morphology and functions), as well as amorphous carbons with tailored pore-size distributions.
We welcome manuscripts on data-based machine-learning approaches to computational design, including the prediction of new structures with machine-learned inter-particle potentials, data-driven modifications of existing materials for particular application, and finally, the exploration of chemical space in pursuit of new porous structures, such as new zeolites, MOFs and more.
Last, but not least, this issue will present advances in traditional field of simulations of nanoporous materials in adsorption, separation and catalysis, which helps to find the best materials for a particular purpose and optimizes their function.
A short abstract cannot describe such a broad field, and the editor might have much to learn from manuscripts on materials, methods and applications that they are not aware of. In conclusion, this Special Issue welcomes original research and reviews on molecular simulations of nanoporous materials.
Dr. Aleksey M. Vishnyakov
Guest Editor
Manuscript Submission Information
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Keywords
- density functional theory
- molecular dynamics
- Monte Carlo
- nanoporous materials
- computational materials design
- machine learning
- adsorption
