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Applied Geochemical Modeling
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Applied Geochemical Modeling

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

Deadline for manuscript submissions: closed (15 June 2020) | Viewed by 13025

Special Issue Editors

Prof. 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, Collections and Topics 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 Issues, Collections and Topics in MDPI journals

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 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

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

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Published Papers (3 papers)

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Research

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18 pages, 4097 KiB  
Article
Evolution of Metakaolin Thermal and Chemical Activation from Natural Kaolin
by Isabel Sánchez, Isabel Sonsoles de Soto, Marina Casas, Raquel Vigil de la Villa and Rosario García-Giménez
Minerals 2020, 10(6), 534; https://doi.org/10.3390/min10060534 - 12 Jun 2020
Cited by 10 | Viewed by 4640
Abstract
In the present paper, we study the combined effect of thermal activation (600 °C/2 h and 750 °C/2 h) and chemical activation with 1% ZnO on the reactivity of metakaolinite (MK) obtained from natural kaolin. The phases are identified by chemical (ICP/MS), mineralogical [...] Read more.
In the present paper, we study the combined effect of thermal activation (600 °C/2 h and 750 °C/2 h) and chemical activation with 1% ZnO on the reactivity of metakaolinite (MK) obtained from natural kaolin. The phases are identified by chemical (ICP/MS), mineralogical (XRD), and morphological (SEM/EDX) characterization of all products, as well as the evolution and stability over time of the hydrated phases generated during the reaction, to determine their use as pozzolan in the manufacture of cements. The stability analysis for the kaolin/lime system activated chemically and thermally at 600 °C/2 h shows that the C-S-H gels are thermodynamically stable after one day of reaction, evolving the system to the stability field of stratlingite for the other analyzed times. At 750 °C/2 h, the thermodynamically stable reaction phases are C-S-H gels. Calcination at 600 °C/2 h and the addition of 1% ZnO are the optimal conditions for thermal and chemical activation, to improve the pozzolanic reaction and promote the replacing part of the cement for developing secondary reaction products. Full article
(This article belongs to the Special Issue Applied Geochemical Modeling)
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16 pages, 5437 KiB  
Article
Effect of Crystal Chemistry Properties on the Distribution Characteristics of H2O and Na+ in Na-Montmorillonite Interlayer Space: Molecular Dynamics Simulation Study
by Jun Qiu, Dongliang Liu, Shan Jiang, Guowei Chen, Yueting Wang, Guoqing Li, Geng Yao, Peng Wu, Xiangnan Zhu, Guifang Wang and Xianjun Lyu
Minerals 2020, 10(2), 162; https://doi.org/10.3390/min10020162 - 12 Feb 2020
Cited by 10 | Viewed by 3232
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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Review

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14 pages, 1170 KiB  
Review
Geochemical Modeling Applied in Waste Disposal, and Its Relevance for Municipal Solid Waste Management
by Francisco Araujo, Hugo Fantucci, Everton Nunes and Rafael M. Santos
Minerals 2020, 10(10), 846; https://doi.org/10.3390/min10100846 - 25 Sep 2020
Cited by 6 | Viewed by 4080
Abstract
Solid waste management is a challenge for municipalities mainly due to the increasing generation of residues worldwide. Much waste still ends up in landfills, either as a final disposal sink, or as a temporary yet long-term storage prior to eventual landfill mining. Through [...] Read more.
Solid waste management is a challenge for municipalities mainly due to the increasing generation of residues worldwide. Much waste still ends up in landfills, either as a final disposal sink, or as a temporary yet long-term storage prior to eventual landfill mining. Through degradation and infiltration processes, these materials threaten groundwater, soil and the environment, invariably causing expressive societal concern. Waste managers, environmentalists and regulators alike focus upon predicting how these complex geochemical systems will evolve over decades. Geochemical modeling and transport simulation are commonly used to support the design, operation or characterization of these dynamic systems. In this targeted critical review of the literature over the last two decades concerning geochemical modeling applications to waste disposal (including municipal, incineration residue, and industrial), we have attempted to provide an assessment of the current state of knowledge in this field, supported by a comprehensive list of modeling methodologies and data analyses, relevant for municipal solid waste (MSW) management systems. The information provided is meant to be useful for specialists when planning, implementing or adapting MSW systems. Full article
(This article belongs to the Special Issue Applied Geochemical Modeling)
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