Special Issue "Computational Methods in Mineralogy and Geochemistry"
A special issue of Minerals (ISSN 2075-163X).
Deadline for manuscript submissions: closed (15 February 2019)
Dr. Raffaella Demichelis
Curtin Institute for Computation, The Institute for Geoscience Research (TIGeR), and Department of Chemistry, Curtin University, 6845 Perth WA, Australia
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Interests: nucleation and crystal growth; biomineralization; surface chemistry; modelling; mineral-fluid interface; nanotubes; Density Functional Theory; Force fields; vibrational spectroscopy
Computational methods and virtual experiments are increasingly playing a main role in revealing the fundamental science underpinning complex geochemical phenomena and in predicting mineral structures, properties, formation and reactivity. In particular, during the past two decades, the rapid development of supercomputing facilities and of new algorithms exploiting these growing hardware capabilities has lead computational techniques to become a complementary tool to both interpret and direct experiments. Indeed, major advances in predicting and interpreting polymorphism, optical properties, surface reactivity, phase stability, nucleation pathways, dissolution and crystal growth mechanisms (to mention only a few) have been achieved through a variety of ab initio, classical, and semi-empirical methods that allow accessing accurate electronic and atomic scale information.
This Special Issue aims to bring together studies from all these areas, and, more generally, from the broad fields of computational mineralogy and geochemistry. We welcome theoretical studies, as well as combined experimental-theoretical investigations. We solicit studies employing novel methodological approaches, as well as applications of state-of-the-art techniques to characterize crystalline and amorphous minerals and mineral-based (hybrid) materials (structure, morphology, properties, formation, chemical reactivity), and to interpret and/or predict geochemical phenomena.
The hope is that this Special Issue will serve to showcase the current capabilities, the advantages, and possibly the future perspectives of computational techniques in the context of mineralogy and geochemistry.
Dr. Raffaella Demichelis
Manuscript Submission Information
Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All papers will be peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.
Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Minerals is an international peer-reviewed open access monthly journal published by MDPI.
Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 1400 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.
- Combined experimental-theoretical studies
- First principle methods
- Classical methods
- Semi-empirical methods
- Method development
- Mineral characterization
- Surface morphology and reactivity
- Crystal, quasi-crystal and amorphous phases
- Hybrid mineral-based materials
- Nucleation, dissolution, and crystal growth
- Mineral-fluid interaction
- Other geochemical processes