Computational Modeling of Silicates and Its Derivatives
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".
Deadline for manuscript submissions: closed (31 December 2022) | Viewed by 700
Special Issue Editor
Special Issue Information
Dear Colleagues
Silicates and aluminosilicates form the most widespread minerals in the Earth’s crust and mantle, whereas silicate-based materials are broadly applied as building materials, coatings, adsorbents, catalysts, pigments, and phosphors. The diverse topology of SiO4 built frameworks, substitution of Si by other elements, presence of different charge compensating ions in extra-framework positions, the ability to adsorb or clathrate guest molecules—all these factors make silicates and their derivatives a rich field of pure and applied research at the crossroads of inorganic chemistry, solid state physics, mineralogy, and material science. However, due to this aforementioned complexity, there are many challenging issues regarding the experimental characterization, design, synthesis, and processing of these systems. Therefore, computational studies on silicates and their derivatives have become an invaluable tool assisting and supplementing experimental research.
This special issue of Molecules invites papers presenting important contributions in the field of atomistic simulations of silicates, metallosilicates and related species, for example cements, zeolites, ceramics or minerals. Works dealing with both applications and method development are welcomed. Combined experimental and theoretical studies are also suitable. Various tools of computational chemistry can be applied, from the force fields approaches to the electronic structure methods.
Dr. Paweł Rejmak
Guest Editor
Manuscript Submission Information
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Keywords
- atomistic simulation and modeling
- silicates
- zeolites
- cements
- ceramics
- DFT
- computational chemistry
- materials chemistry
