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Minerals
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Computational Geochemistry
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Computational Geochemistry

A special issue of Minerals (ISSN 2075-163X).

Deadline for manuscript submissions: closed (31 August 2017) | Viewed by 17436

Special Issue Editor

Dr. Kideok D. Kwon

E-Mail Website
Guest Editor
Department of Geology, Kangwon National University, Chuncheon 24341, Korea
Interests: water-rock interaction; (photo)redox chemistry; geochemical cycles of trace elements; isotope fractionation; origin of life; mineral dust; nanoparticles; nature-inspired materials; nuclear waste disposal

Special Issue Information

Dear Colleagues,

In geochemistry, atomistic and electronic computer simulations are increasingly common in tandem with dramatic progress in the computing power and computational theories. Molecular modeling techniques can calculate the molecular and crystal structures, transition states, thermodynamic properties, optical properties, elastic properties and spectroscopic parameters of many geochemical systems comprising minerals, metals, organic compounds, fluids or gases. Thus, these techniques not only assist laboratory experiments in molecular-level interpretation but also often guide experiments with new insights, especially for the systems inaccessible in the laboratory. The current Special Issue, “Computational Geochemistry”, aims to publish recent applications of quantum mechanics, molecular dynamics or Monte Carlo simulations relevant to all aspects of geochemistry, including mineral crystallization, mineral surface stability, mineral solid solution, glass structures, fluid dynamics, nanoparticle reactivity, isotope fractionation or surface redox/sorption reactions. Synergistic approaches that combine experimental techniques and molecular modeling are welcome.

Dr. Kideok D. Kwon
Guest Editor

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 submissions that pass pre-check are 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 2400 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.

Keywords

  • Density functional theory
  • Molecular dynamics simulation
  • Computational geochemistry
  • Quantum mechanical computations
  • Environmental molecular science
  • Mineral interfaces
  • Isotope fractionation
  • Nanoparticles
  • Surface complexation
  • Mineral crystallization

Published Papers (3 papers)

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Research

1391 KiB  
Article
A Density Functional Theory Study on the Effect of Lattice Impurities on the Electronic Structures and Reactivity of Fluorite
by Wei Jiang, Zhiyong Gao, Wei Sun, Jiande Gao and Yuehua Hu
Minerals 2017, 7(9), 160; https://doi.org/10.3390/min7090160 - 01 Sep 2017
Cited by 17 | Viewed by 4517
Abstract
Fluorite (CaF2), a halogen elemental mineral, always co-exists with other minerals. The Ca element in fluorite is often replaced by rare earth elements (REEs), such as cerium (Ce) and yttrium (Y). In this work, the electronic structures of fluorite crystals containing REE (Ce, [...] Read more.
Fluorite (CaF2), a halogen elemental mineral, always co-exists with other minerals. The Ca element in fluorite is often replaced by rare earth elements (REEs), such as cerium (Ce) and yttrium (Y). In this work, the electronic structures of fluorite crystals containing REE (Ce, Th, U, and Y) impurities were studied by density functional theory (DFT). The calculated results showed that the presence of impurities increased the lattice parameter of fluorite. The impurities caused the Fermi level to shift towards the high energy direction, making the fluorite accept electrons more easily. The impurities except Y led to the occurrence of an impurities state in the valence band. The Mullinken population values of F–REE bonds were larger than that of F–Ca and F–F bonds, and F–Y bonds had the largest population value. Analysis of the frontier molecular orbital showed that the impurities contributed greatly to the lowest unoccupied molecular orbital (LUMO). The interaction between oleic acid and impurities-bearing fluorite were discussed. The results suggested that the incorporation of impurities would enhanced the reactivity of fluorite with oleic acid. Full article
(This article belongs to the Special Issue Computational Geochemistry)
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29760 KiB  
Article
Na-Montmorillonite Edge Structure and Surface Complexes: An Atomistic Perspective
by Aric G. Newton, Jin-Yong Lee and Kideok D. Kwon
Minerals 2017, 7(5), 78; https://doi.org/10.3390/min7050078 - 12 May 2017
Cited by 21 | Viewed by 7324
Abstract
The edges of montmorillonite (MMT) react strongly with metals and organic matter, but the atomic structure of the edge and its surface complexes are not unambiguous since the experimental isolation of the edge is challenging. In this study, we introduce an atomistic model [...] Read more.
The edges of montmorillonite (MMT) react strongly with metals and organic matter, but the atomic structure of the edge and its surface complexes are not unambiguous since the experimental isolation of the edge is challenging. In this study, we introduce an atomistic model of a Na MMT edge that is suitable for classical molecular dynamics (MD) simulations, in particular for the B edge, a representative edge surface of 2:1 phyllosilicates. Our model possesses the surface groups identified through density functional theory (DFT) geometry optimizations performed with variation in the structural charge deficit and Mg substitution sites. The edge structure of the classical MD simulations agreed well with previous DFT-based MD simulation results. Our MD simulations revealed an extensive H-bond network stabilizing the Na-MMT edge surface, which required an extensive simulation trajectory. Some Na counter ions formed inner-sphere complexes at two edge sites. The stronger edge site coincided with the exposed vacancy in the dioctahedral sheet; a weaker site was associated with the cleaved hexagonal cavity of the tetrahedral sheet. The six-coordinate Na complexes were not directly associated with the Mg edge site. Our simulations have demonstrated the heterogeneous surface structures, the distribution of edge surface groups, and the reactivity of the MMT edge. Full article
(This article belongs to the Special Issue Computational Geochemistry)
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6646 KiB  
Article
Interlayer Structures and Dynamics of Arsenate and Arsenite Intercalated Layered Double Hydroxides: A First Principles Study
by Yingchun Zhang, Xiandong Liu, Chi Zhang, Mengjia He and Xiancai Lu
Minerals 2017, 7(4), 53; https://doi.org/10.3390/min7040053 - 30 Mar 2017
Cited by 6 | Viewed by 4784
Abstract
In this study, by using first principles simulation techniques, we explored the basal spacings, interlayer structures, and dynamics of arsenite and arsenate intercalated Layered double hydroxides (LDHs). Our results confirm that the basal spacings of NO3−-LDHs increase with layer charge [...] Read more.
In this study, by using first principles simulation techniques, we explored the basal spacings, interlayer structures, and dynamics of arsenite and arsenate intercalated Layered double hydroxides (LDHs). Our results confirm that the basal spacings of NO3−-LDHs increase with layer charge densities. It is found that Arsenic (As) species can enter the gallery spaces of LDHs with a Mg/Al ratio of 2:1 but they cannot enter those with lower charge densities. Interlayer species show layering distributions. All anions form a single layer distribution while water molecules form a single layer distribution at low layer charge density and a double layer distribution at high layer charge densities. H2AsO4− has two orientations in the interlayer regions (i.e., one with its three folds axis normal to the layer sheets and another with its two folds axis normal to the layer sheets), and only the latter is observed for HAsO42−. H2AsO3− orientates in a tilt-lying way. The mobility of water and NO3− increases with the layer charge densities while As species have very low mobility. Our simulations provide microscopic information of As intercalated LDHs, which can be used for further understanding of the structures of oxy-anion intercalated LDHs. Full article
(This article belongs to the Special Issue Computational Geochemistry)
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