First-Principles Calculations of Minerals and Related Materials

At first sight, the present Issue covers a broad range of topics, including high-pressure lattice dynamics calculations, adsorption of rare earth elements in clay minerals and crystal structure prediction of rare minerals. [...]a closer examination allows one to classify all the published manuscript...

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Bibliographic Details
Published in:Minerals (Basel) 2022-09, Vol.12 (9), p.1171
Main Author: Ibáñez-Insa, Jordi
Format: Article
Language:English
Subjects:
Adsorbed water
Adsorption
Calcium
Calcium silicates
Carbon sequestration
Cement
Chemical reactions
Clay minerals
Coal
Cobalt
Cobalt ferrites
Computational chemistry
Crystal structure
Crystals
Density field
Dynamics
Field theory
First principles
Impurities
Kaolinite
Lattice vacancies
Mathematical analysis
Mineralogy
Minerals
Molecular dynamics
Optical properties
Portland cement
Portland cements
Pyrite
Rare earth elements
Silica
Silicates
Simulation
Space telescopes
Sulfur
Sulphur
Surface chemistry
Trace elements
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Summary:At first sight, the present Issue covers a broad range of topics, including high-pressure lattice dynamics calculations, adsorption of rare earth elements in clay minerals and crystal structure prediction of rare minerals. [...]a closer examination allows one to classify all the published manuscripts in two broad categories: (i) density field theory (DFT) simulations to investigate the fundamental properties of crystals [1,2,3,4,5] and (ii) study of adsorption and chemical reactivity in mineral surfaces by molecular dynamics (MDs) calculations based on DFT [6,7,8,9,10]. With regard to the first category, the work by Cheng and co-authors dealing with the effect of carbon impurities at sulfur/iron vacancies on the electronic and optical properties of pyrite associated with coal [2] provides a helpful example about the usefulness and popularity of DFT to investigate the fundamental properties of minerals and related compounds. In this Issue, the types of problems that have been tackled by different groups include the adsorption of As complexes on cobalt ferrite (Fe2CoO4) surfaces [8], the recovery of rare elements adsorbed on the argillaceous mineral kaolinite [10] or the role of Mg impurities in the water adsorption in calcium silicate phases that are predominant in ordinary Portland cement [6].
ISSN:2075-163X
2075-163X
DOI:10.3390/min12091171