Special Issue "Applied Geochemical Modeling"

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

Deadline for manuscript submissions: 15 June 2020.

Special Issue Editors

Dr. Rafael Santos
E-Mail Website
Guest Editor
School of Engineering, University of Guelph, Guelph, ON N1G 2W1, Canada
Interests: CO2 sequestration and utilization; solid waste valorization; mineral synthesis; mineralogical characterization; (bio)hydrometallurgy; geochemical modeling; environmental remediation; process intensification
Special Issues and Collections in MDPI journals
Dr. Emily (Yi Wai) Chiang
E-Mail Website
Guest Editor
School of Engineering, University of Guelph, Guelph, ON N1G 2W1, Canada
Interests: production of microalgae and cyanobacteria; conversion of industrial inorganic residues into valuable products; bioleaching involving chemoheterotrophic and photoautotrophic microorganisms; remediation of heavy metal contamination; industrial ecology

Special Issue Information

Dear Colleagues,

Geochemical modeling can provide insights into reactive, equilibrium, and transport processes at temporal-scales, physical-scales, and physical settings that are impractical experimentally, or where experimental uncertainty limits mechanistic understanding. Geothermometry is a classic example: The chemical composition of geothermal water can be used to determine the temperature at which it is equilibrated deep underground. Geochemical modeling has its roots in the application of fundamental chemical thermodynamics and kinetics to water–rock interactions. It truly became a modeling discipline when the first computer codes were programmed, starting in 1968 with Dr. Helgeson. “Applied geochemical modeling” became a mainstream science tool (i.e., to be used for wider varieties of (bio)(geo)chemical systems) when the early codes such as EQ3/EQ6 (1979), PHREEQE (1980), and MINTEQ (1984) were incorporated into publically available software such as The Geochemist's Workbench (1992), PHREEQC (1995), and Visual MINTEQ (2000).

In the last two decades, software has evolved, databases have expanded, and a great number of scholars has been trained. However, it is the number of applications of geochemical modeling, together with the global dissemination of the technique, that has proliferated the most. Geochemical modeling has found applications ranging from the study of the leaching behavior of solid wastes to the removal of heavy metals from natural waters, to the long-term durability of building materials, to the geological sequestration, or ocean storage of carbon dioxide, among many others.

This Special Issue of the MDPI journal Minerals follows the Second Symposium on Applied Geochemical Modeling, held on 25 August, 2019, at the ACS National Meeting in San Diego, California. Submissions are sought from authors who presented at the symposium, and the wider scientific community, that highlight new knowledge that has been made possible by the application of geochemical modeling and unique approaches to geochemical modeling that make use of newly available thermodynamic, kinetic, or enzymatic catalysis data, or newly developed activity, surface complexation or isotope fractionation models. Authors may discuss their use of commercial software packages (e.g., The Geochemist’s Workbench, Visual MINTEQ, PHREEQC, MINEQL+, WHAM) or present their own geochemical models built from first principles. The Editors invite submissions in the form of original research articles, review papers, communications, and technical notes.

Dr. Rafael M. Santos
Dr. Emily (Yi Wai) Chiang
Guest Editors

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 1600 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

  • Geochemical modeling
  • applied geochemistry
  • Equilibrium and kinetic models
  • Thermodynamic data
  • Industrial, environmental and groundwater chemistry
  • Leaching, precipitation, redox, adsorption/desorption processes
  • Microbial systems

Published Papers (1 paper)

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Research

Open AccessArticle
Effect of Crystal Chemistry Properties on the Distribution Characteristics of H2O and Na+ in Na-Montmorillonite Interlayer Space: Molecular Dynamics Simulation Study
Minerals 2020, 10(2), 162; https://doi.org/10.3390/min10020162 - 12 Feb 2020
Abstract
At monolayer hydration state, the spatial distribution of H2O and Na+ in the interlayer of Na-montmorillonite (Na-MT) with different crystal chemistry properties was investigated by the molecular dynamics simulation method. The simulation results show that when layer charge density increases, [...] Read more.
At monolayer hydration state, the spatial distribution of H2O and Na+ in the interlayer of Na-montmorillonite (Na-MT) with different crystal chemistry properties was investigated by the molecular dynamics simulation method. The simulation results show that when layer charge density increases, H2O will move and form hydrogen bonds with O in tetrahedral surfaces (Ot) at a distance of 1.676 ± 0.043 Å. The impact of isomorphic substitution on the relative concentration of H2O depends largely on the layer charge density of Na-MT, when layer charge density is high, H2O move obviously to both sides of Na-MT sheets with the increase of octahedral substitution ratio. Nevertheless, Na+ coordinate with Ot at a distance of 2.38 Å, and the effect of isomorphic substitution ratio on the diffusion of Na+ is opposite to that of H2O. The mobility of both H2O and Na+ decreases with the increase of layer charge density or tetrahedral substitution ratio. The radial distribution function of Na-Ow (O in H2O) shows that the coordination strength between Na+ and Ow decreases with the increase of layer charge density or tetrahedral substitution ratio, and Na+ are hydrated by four H2O at a Van der Waals radius of 2.386 ± 0.004 Å. The research results can provide a theoretical basis for the efficient application of Na-MT at the molecular and atomic levels. Full article
(This article belongs to the Special Issue Applied Geochemical Modeling)
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