Molecular and Mesoscale Simulations and Modeling of Porous Materials
A special issue of Materials (ISSN 1996-1944). This special issue belongs to the section "Porous Materials".
Deadline for manuscript submissions: closed (31 May 2021) | Viewed by 330
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
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Special Issue Information
Dear Colleagues,
Molecular simulations of porous materials are a traditional, mature area of research. Adsorption in porous solids is the area in which molecular simulations have made a great practical impact by improving fundamental understanding, testing thermodynamic theories, and, of course, facilitating porous material characterization. Advances in modeling methodology, forcefield development, and validation have made modeling of adsorption in porous materials a truly predictive tool. In fact, simulation of adsorption has become a standard characterization method endorsed by the IUPAC. Such success has enabled its application in the design and screening of new materials as well as in numerous industrial processes where porous materials are involved. The design of mesoporous materials has been boosted by the development of quantitative mesoscale simulation techniques, which have expanded the spatial and temporal scales accessible to modeling. On the other hand, progress in cheminformatics and machine learning has created new opportunities for the screening of microporous solids, in particular zeolites and metal–organic frameworks.
This Special Issue covers recent advances in both interrelated areas: (i) simulations of adsorption and transport in micro- and mesoporous materials and (ii) porous material design and screening. We especially welcome papers on industrial applications of simulations of porous materials and adsorption. We are determined to make a high-quality volume and firmly believe that well-designed and validated modeling, rather than hunting for hot topics, makes the greatest practical impact.
It is our pleasure to invite you to contribute your research article, communication, or review to this Special Issue.
Dr. Aleksey M. Vishnyakov
Guest Editor
Manuscript Submission Information
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Keywords
- molecular simulations
- adsorption
- Monte Carlo
- molecular dynamics
- density functional theory
- characterization
- zeolites
- metal–organic frameworks
- computational design
- screening
- machine learning
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