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Journal articles on the topic 'Geochemist's workbench'

Author: Grafiati

Published: 4 June 2021

Last updated: 29 July 2025

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1

Klunk, Marcos Antonio, Leonardo Hax Damiani, Gustavo Feller, Rommulo Vieira Conceição, Mara Abel, and Luiz Fernando De Ros. "Geochemical modeling of diagenetic reactions in Snorre Field reservoir sandstones: a comparative study of computer codes." Brazilian Journal of Geology 45, suppl 1 (2015): 29–40. http://dx.doi.org/10.1590/2317-4889201530145.

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ABSTRACTDiagenetic reactions, characterized by the dissolution and precipitation of minerals at low temperatures, control the quality of sedimentary rocks as hydrocarbon reservoirs. Geochemical modeling, a tool used to understand diagenetic processes, is performed through computer codes based on thermodynamic and kinetic parameters. In a comparative study, we reproduced the diagenetic reactions observed in Snorre Field reservoir sandstones, Norwegian North Sea. These reactions had been previously modeled in the literature using DISSOL-THERMAL code. In this study, we modeled the diagenetic reac

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Moog, Helge C., Tina Scharge, Holger Seher, et al. "THEREDA – Thermodynamic Reference Database." Safety of Nuclear Waste Disposal 1 (November 10, 2021): 157–58. http://dx.doi.org/10.5194/sand-1-157-2021.

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Abstract. Part of the process to ensure the safety of radioactive waste disposal is the predictive modeling of the solubility of all relevant toxic components in a complex aqueous solution. To ensure the reliability of thermodynamic equilibrium modeling as well as to facilitate the comparison of such calculations done by different institutions, it is necessary to create a mutually accepted thermodynamic reference database. To meet this demand several institutions in Germany joined efforts and created THEREDA (Moog et al., 2015). THEREDA is a suite of programs at the base of which resides a rel

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Moog, Helge C., Tina Scharge, Holger Seher, et al. "THEREDA – Thermodynamic Reference Database." Safety of Nuclear Waste Disposal 2 (September 6, 2023): 157. http://dx.doi.org/10.5194/sand-2-157-2023.

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Abstract. Part of the process to ensure the safety of radioactive waste disposal is the predictive modeling of the solubility of all relevant toxic components in a complex aqueous solution. To ensure the reliability of thermodynamic equilibrium modeling and to facilitate the comparison of such calculations done by different institutions, it is necessary to create a mutually accepted thermodynamic reference database. To meet this demand, several institutions in Germany joined efforts and created the Thermodynamic Reference Database (THEREDA; Moog et al., 2015). THEREDA is a suite of programs at

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Cleverley, James S., and Evgeniy N. Bastrakov. "K2GWB: Utility for generating thermodynamic data files for The Geochemist's Workbench® at 0–1000°C and 1–5000bar from UT2K and the UNITHERM database." Computers & Geosciences 31, no. 6 (2005): 756–67. http://dx.doi.org/10.1016/j.cageo.2005.01.007.

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5

Weyand, Torben, Holger Seher, and Guido Bracke. "Geochemical benchmark tests to validate the conversion of thermodynamic data for TOUGHREACT." Safety of Nuclear Waste Disposal 1 (November 10, 2021): 161–62. http://dx.doi.org/10.5194/sand-1-161-2021.

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Abstract. According to the ongoing site selection process for a repository for high-level radioactive waste in Germany, rock salt, clay and crystalline rock are possible host rocks. The pore water of these rocks contains saline solutions with high ionic strengths. To model the speciation and/or migration of radionuclides in long-term safety analyses for nuclear waste disposal, a geochemical code that includes thermodynamic data suitable for saline solutions is needed. Thermodynamic equilibrium in saline solutions with high ionic strengths is usually modelled using the Pitzer approach (Pitzer,

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Jantzen, Carol M., and Cory L. Trivelpiece. "Uranium Dissolution and Geochemical Modeling in Anoxic and Oxic Solutions." MRS Advances 2, no. 13 (2017): 705–10. http://dx.doi.org/10.1557/adv.2017.58.

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ABSTRACTHigh Level Waste (HLW) glasses are to be stored in deep geologic repositories around the world. Some potential repository geologies have oxidizing groundwaters while some have reducing or anoxic groundwaters. The differences in the oxidizing potential of the groundwater, expressed as groundwater Eh, which has a profound impact on the release of multivalent species such as iron and uranium from the glass. Static leach testing of monolithic glass samples (ASTM C1220) doped with uranium were performed at 90°C in an Ar glovebox under anoxic and oxic conditions. Tests were performed in both

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Charykova, M. V., K. L. Ushakova, A. Holzheid, V. G. Krivovichev, N. M. Efimenko, and N. V. Platonova. "Thermodynamics of Arsenates, Selenites, and Sulphates in the Zone of Oxidation of Sulfide Ores. XV. Solubility of the Synthetic Analogue of Mandarinoite at 25 °C." Zapiski RMO (Proceedings of the Russian Mineralogical Society) CLII, no. 4 (2023): 1–15. http://dx.doi.org/10.31857/s0869605523040032.

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The aim of this study is the synthesis of two iron(III) selenites: Fe2(SeO3)3·5H2O (an analogue of the mineral mandarinoite) and Fe2(SeO3)3·3H2O, as well as the study of their solubility. Identification of obtained samples was carried out using the X-ray powder diffractometry and the energy dispersive electron microprobe analysis. Solubility was determined by isothermal saturation at 25 °C and atmospheric pressure. To suppress the hydrolysis of Fe3+-ions and prevent the precipitation of iron hydroxide, the experiment was performed in solutions of nitric or sulfuric acid. Obtained compositions

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Šváb, Marek, Kateřina Sukdolová, and Martina Švábová. "Competitive adsorption of toxic metals on activated carbon." Open Chemistry 9, no. 3 (2011): 437–45. http://dx.doi.org/10.2478/s11532-011-0021-y.

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AbstractCompetitive adsorption of zinc and copper on activated carbon is studied in this article. Main aim was to suggest an advanced model for competitive adsorption of both metals considering pH influence and precipitation. A surface-complexation approach was employed for the modeling. Two models were considered: simple adsorption and ion exchange. System “The Geochemists Workbench” was used for calculation of both static and dynamic adsorption tasks. From the batch experiments, concentration of four types of sorbing sites on the carbon surface and its protonation and sorption constants were

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KLUNK, M. A., S. DASGUPTA, S. B. SCHRÖPFER, B. V. G. NUNES, and P. R. WANDER. "COMPARATIVE STUDY OF GEOCHEMICAL SPECIATION MODELING USING GEODELING SOFTWARE." Periódico Tchê Química 16, no. 31 (2019): 816–22. http://dx.doi.org/10.52571/ptq.v16.n31.2019.826_periodico31_pgs_816_822.pdf.

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Geochemical modeling is used to understand water-rock interactions that occur in the sedimentary basin. Activities of aqueous species are usually calculated using the Davies equation, Debye-Hückel equation, B-Dot or Newton-Raphson. We perform a comparative study of geochemical speciation using three different software: PHREEQCTM, Geochemist's WorkbenchTM (GWB) and GEODELING (own code). Details of each software are carefully analyzed, taking into account the distribution, mobility, and availability of chemical species in geological environments. We can observe very similar results in speciation

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Shevalier, Maurice, Chantsalmaa Dalkhaa, Pauline Humez, et al. "Coupling of TOUGHREACT-Geochemist Workbench (GWB) for Modeling Changes in the Isotopic Composition of CO2 Leaking from a CCS Storage Reservoir." Energy Procedia 63 (2014): 3751–60. http://dx.doi.org/10.1016/j.egypro.2014.11.404.

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11

Navarro, Andrés, and María Izabel Martínez da Matta. "Application of Magnesium Oxide for Metal Removal in Mine Water Treatment." Sustainability 14, no. 23 (2022): 15857. http://dx.doi.org/10.3390/su142315857.

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In this study low-grade magnesium oxide (MgO) produced by calcinations of natural magnesite was used in mine water treatment using a laboratory-column device. The treatment of mine water from the abandoned Osor mine (NE Spain) with MgO showed the removal of metals from both mine water and tailing leachates. The PHREEQC numerical code and the Geochemist’s Workbench code (GWB) were used to evaluate the speciation of dissolved constituents and calculate the saturation state of the effluents. The analysis of the treated mine water showed the removal of As (from 1.59 to 0.31 μg/L), Cd (from 1.98 to

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Khan, Muhammad Noman, Shameem Siddiqui, and Ganesh C. Thakur. "Recent Advances in Geochemical and Mineralogical Studies on CO2–Brine–Rock Interaction for CO2 Sequestration: Laboratory and Simulation Studies." Energies 17, no. 13 (2024): 3346. http://dx.doi.org/10.3390/en17133346.

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The urgent need to find mitigating pathways for limiting world CO2 emissions to net zero by 2050 has led to intense research on CO2 sequestration in deep saline reservoirs. This paper reviews key advancements in lab- and simulation-scale research on petrophysical, geochemical, and mineralogical changes during CO2–brine–rock interactions performed in the last 25 years. It delves into CO2 MPD (mineralization, precipitation, and dissolution) and explores alterations in petrophysical properties during core flooding and in static batch reactors. These properties include changes in wettability, CO2

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KLUNK, Marcos Antônio, Andrey Alexandrovich PONOMAREV, Sudipta DASGUPTA, and Mohuli DAS. "ARSENIC SPECIATION IN GROUNDWATER USING THE SOFTWARES PHREEQC, GWB AND GEODELING." SOUTHERN BRAZILIAN JOURNAL OF CHEMISTRY 26, no. 26 (2017): 30–35. http://dx.doi.org/10.48141/sbjchem.v25.n25.2017.35_2017.pdf.

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Geochemical modelling speciation is used to understand the interactions that occur in the groundwater. Thermodynamic data, kinetic parameters, numerical methods are factors that affect any geochemical modelling system. The conceptual formulation of geochemical modeling calculates the distribution of chemically reactive species for an aqueous solution. The mathematical formulation of the model results in a system of nonlinear algebraic equations that are solved using numerical methods. Most programs allow the user to estimate the speciation model. Activities of aqueous species are usually calcu

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Deary, Michael E., Patrick M. Amaibi, John R. Dean, and Jane A. Entwistle. "New Insights into Health Risk Assessments for Inhalational Exposure to Metal(loid)s: The Application of Aqueous Chemistry Modelling in Understanding Bioaccessibility from Airborne Particulate Matter." Geosciences 11, no. 2 (2021): 47. http://dx.doi.org/10.3390/geosciences11020047.

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Aqueous modelling of chemical speciation in simulated lung fluid (SLF) enables a better understanding of the underlying chemical factors that influence metal(loid) inhalation bioaccessibility from airborne particulate matter. Such an approach can be used to supplement experimental techniques that are integral to the health risk assessment of metal(loid) exposure by inhalational routes. In this paper, we modelled the aqueous chemistry of airborne particulate-bound metal(loid)s (As, Cu, Mn, Pb and Zn) in a SLF based on Gamble’s solution (neutral pH). The modelling was performed using two softwar

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15

Kovalenko, I. O., M. I. Panasiuk, N. V. Sosonna, et al. "Influence of Ionic Strength in the Formation of Increased Migration of 90Sr in Groundwater at the Industrial Site of the Chornobyl NPP." Nuclear Power and the Environment 26, no. 1 (2023): 47–54. http://dx.doi.org/10.31717/2311-8253.23.1.5.

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Thermodynamic modeling of 90Sr migration was performed based on data from monitoring studies on well 4-G, which, before its liquidation in 2008, was located on the industrial site of the Chornobyl nuclear power plant. The study of the 90Sr migration forms was carried out using a set of software tools “Geochemist’s Workbench Community Edition”. In order to confirm and understand the migration processes, modeling of the spread of various complex 90Sr compounds such as SrCO3, SrHCO3, SrSO4, SrOH+ and SrNO3 + with groundwater was carried out. With the help of SpecE8, the calculation of various for

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16

Tziritis, Evangelos, Ekaterini Sachsamanoglou, and Vassilis Aschonitis. "Assessing Groundwater Evolution with a Combined Approach of Hydrogeochemical Modelling and Data Analysis: Application to the Rhodope Coastal Aquifer (NE Greece)." Water 15, no. 2 (2023): 230. http://dx.doi.org/10.3390/w15020230.

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Assessing the hydrogeochemical evolution of groundwater is a challenging task, which is further exacerbated when considering the multiple geogenic and anthropogenic impacts that affect its quality and the hydraulic interactions between different aquifer bodies. This study combined hydrogeochemical modelling and data analysis to assess this complex hydrogeological regime. Before modelling, the groundwater samples were clustered using a multivariate statistical method (hierarchical cluster analysis (HCA)). Then, the Geochemist Workbench (GWB) software was applied to model the hydrogeochemical gr

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17

Hart, Roger, and Dawn Cardace. "Mineral Indicators of Geologically Recent Past Habitability on Mars." Life 13, no. 12 (2023): 2349. http://dx.doi.org/10.3390/life13122349.

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We provide new support for habitable microenvironments in the near-subsurface of Mars, hosted in Fe- and Mg-rich rock units, and present a list of minerals that can serve as indicators of specific water–rock reactions in recent geologic paleohabitats for follow-on study. We modeled, using a thermodynamic basis without selective phase suppression, the reactions of published Martian meteorites and Jezero Crater igneous rock compositions and reasonable planetary waters (saline, alkaline waters) using Geochemist’s Workbench Ver. 12.0. Solid-phase inputs were meteorite compositions for ALH 77005, N

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18

Huang, Ting, and David C. Fernández-Remolar. "Geobiological and Biochemical Cycling in the Early Cambrian: Insights from Phosphoritic Materials of South Spain." Minerals 15, no. 3 (2025): 203. https://doi.org/10.3390/min15030203.

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In the early Cambrian period, a severe greenhouse effect subjected the Gondwanan continents to accelerated erosion, enriching oceanic waters with essential nutrients, including phosphate, silicon, calcium, magnesium, iron, and trace elements. The nutrient flux, sourced from the volcanic composition of west Gondwana, was recorded as sequences of nodular phosphoritic limestones intercalated with chlorite-rich silts, containing ferrous phyllosilicates such as chamosite and chlorite. The abundant and diverse fossil record within these deposits corroborates that the ion supply facilitated robust bi

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19

Warix, Sara, Alexis Navarre‐Sitchler, and Kamini Singha. "Water‐rock interactions drive chemostasis." Hydrological Processes 38, no. 2 (2024). http://dx.doi.org/10.1002/hyp.15078.

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AbstractThe western U.S. is experiencing shifts in recharge due to climate change, and it is currently unclear how hydrologic shifts will impact geochemical weathering and stream concentration–discharge (C–Q) patterns. Hydrologists often use C–Q analyses to assess feedbacks between stream discharge and geochemistry, given abundant stream discharge and chemistry data. Chemostasis is commonly observed, indicating that geochemical controls, rather than changes in discharge, are shaping stream C–Q patterns. However, few C–Q studies investigate how geochemical reactions evolve along groundwater flo

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20

Mallants, D., L. Wang, E. Weetjens, and W. Cool. "Evaluating Chemical Toxicity of Surface Disposal of LILW-SL in Belgium." MRS Proceedings 1107 (2008). http://dx.doi.org/10.1557/proc-1107-689.

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AbstractONDRAF/NIRAS is developing and evaluating a surface disposal concept for low and intermediate level short-lived radioactive waste (LILW-SL) at Dessel, Belgium. In support of ONDRAF/NIRAS's assignment, SCK•CEN carried out long-term performance assessment calculations for the inorganic non-radioactive components that are present in LILW-SL. This paper summarizes the results obtained from calculations that were done for a heavily engineered surface disposal facility at the nuclear zone of Mol/Dessel. The calculations address the migration of chemotoxic elements from the disposed waste to

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Johannesson, Karen. "Acidification of northeastern USA lakes from rising anthropogenic-sourced atmospheric carbon dioxide and its effects on aluminum speciation." October 5, 2023. https://doi.org/10.5281/zenodo.8412170.

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Chevrier, Vincent F. "Carbonate-phyllosilicate parageneses and environments of aqueous alteration in Nili Fossae and Mars: Thermodynamic model data." Journal of Geophysical Research, January 8, 2021. https://doi.org/10.5281/zenodo.4428857.

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Output data from thermodynamic model using Geochemist's Workbench version 12 The model output is organized by figures corresponding to the journal article. Each figure is described in the "Model description and parameters" files which should be used to reproduce the model's output.   

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23

Hall, Allan J., Lyn Wilson, and Maureen E. Young. "The case for reprecipitation of human bone as an event in a Bronze Age cist burial, Scotland." Open Journal of Archaeometry 2, no. 1 (2014). http://dx.doi.org/10.4081/arc.2014.5255.

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A hard whitish precipitate was observed on the lower part of the sandstone sidewalls and as pebble coatings in a Bronze Age cist burial near Forteviot, Strathearn, Scotland. The cist was discovered on excavation of a Neolithic henge in August 2009 during the joint Glasgow and Aberdeen Universities [Strathearn and Environs Royal Forteviot (SERF)] archaeological landscape research project and summer field school. Similar cists have not been found in this area. Scrapings of the precipitate proved on examination by powder X-ray diffraction to be hydroxyapatite. The mamillary material proved on exa

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Kubcová, Veronika, Josef Zeman, and Dana Hanuláková. "TRANSFORMACE BENTONITU PŘI INTERAKCI S VODOU." Geologické výzkumy na Moravě a ve Slezsku 20, no. 1-2 (2013). http://dx.doi.org/10.5817/gvms2013-1-2-198.

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Bentonite is a clayey rock, which is planed to be used as an engineer barrier at building a deep storage of nuclear waste. The bentonite sample from the deposit Rokle and two reacting media, both natural and synthetical waters, were used for the experimental study of the mineral stability in aqueous environment at temperature of 95 °C. From experimental data, changes of chemical composition of the system were quantified. Based on the program Geochemist´s Workbench®, the model of bentonite-water interaction was derived. Major changes in the composition of water takes place during the fi rst thr

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25

Pan, Shang, Zhaoyan Li, Jiayi Wang, et al. "Electron microscopic imaging and NanoSIMS investigation on physiological responses of Aspergillus niger under Pb(II) and Cd(II) stress." Frontiers in Bioengineering and Biotechnology 10 (January 12, 2023). http://dx.doi.org/10.3389/fbioe.2022.1096384.

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In the bioremediation process, coexistence of lead (Pb) and cadmium causes complex toxicity, resulting in the difficulty of bioremediation. This study investigated the physiological responses and bioaccumulation mechanisms of the typical filamentous fungus Aspergillus niger under the coexistence of Pb and Cd. Four treatments were set up, i.e., control, sole Pb, sole Cd, and coexistence of Pb and Cd. The morphology of A. niger were observed by scanning electron microscopy (SEM) and transmission electron microscopy (TEM), respectively. Then, nano-scale secondary ion mass spectrometry (NanoSIMS)

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26

Mbuya, Bienvenu, Elvis Fosso-Kankeu, Jan Bongaerts, and Antoine F. Mulaba-Bafubiandi. "Thermodynamic Investigation on the Impact of Oxidized Copper–Cobalt and Copper Sulfide Ores Stream Mixture Toward the Dissolution of Cu and Co." Journal of Sustainable Metallurgy, March 7, 2025. https://doi.org/10.1007/s40831-025-01041-2.

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Abstract The mineralogical characteristics of Copperbelt ores undergo continuous stratigraphic changes due to ongoing mining activities and weathering changes. These variabilities in mineralogy lead to drastically different behaviors in hydrometallurgical processing during the recovery of Cu and Co. Consequently, the technologies currently used in several hydrometallurgical industries have demonstrated their limitation in the effective processing of these ores. This paper focuses on the thermodynamic approach to assess the possibility of extracting Co and Cu from a mixture of ores characterize

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