Geochemical Characterization and Saturation Index (Si) in the Montebello Lagunar System Liquidamber Lagoon, Chiapas Mexico

The “Lagunas de Montebello” National Park located in Chiapas, Mexico, is well known for its crystal blue water bodies, some of which, in 2003, started to change color from crystalline to cloudy brown, and occasionally emit a foul smell, contains white-yellowish supernatant debris and dead fish. To determine the causes of the changes in the water characteristics of the “Liquidambar” lagoon of the Montebello lagoon system, a physicochemical characterization was carried out over the first six meters of the water column, together with geochemical speciation analysis and the saturation index calculation for different minerals. Water was classified as calcium-sulfated and the main mechanism that controlled its chemistry was rocks dissolution. Sulfide was found at all sampled depths in the range of 0.11 to 1.13 mg.L-1. The concentration of sulfate in the water column ranged from 249.21 to 298.7 mg.L-1, carbonate ranged from 140.5 to 261.4 mg.L-1, calcium and magnesium ranged from 94.5 to 146.9 mg.L-1 and 34.2 to 38.3 mg.L-1, respectively. Likewise, oxygen was also found to be oversaturated on the surface with a value of 9.32 mg.L-1. The speciation results and SI indicated that the mineral phases calcite, aragonite, and dolomite were oversaturated, being greater on the surface. The results suggested the possibility that the turbidity, the coloration change, and the whitish supernatant were due to the precipitation of carbonate minerals, microbiologically influenced by the photosynthetic activity in the upper layer of the lagoon water.

THEREDA – Thermodynamic Reference Database

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 relational databank. Special emphasis is put on thermodynamic data along with suitable Pitzer coefficients, which enable the calculation of solubilities in high-saline solutions. Registered users may either download single thermodynamic data or ready-to-use parameter files for the geochemical speciation codes PHREEQC, Geochemist's Workbench, CHEMAPP, or TOUGHREACT. Data can also be downloaded in a generic JSON format to enable the import into other codes. The database can be accessed via the world wide web: http://www.thereda.de (last access: 1 November 2021). Prior to release, the released part of the database is subjected to many tests. Results are compared to results from earlier releases and among the different codes. This is to ensure that by additions of new and modification of existing data no adverse side effects on calculations are caused. Furthermore, our website offers an increasing number of examples for applications, including graphical representation, which can be filtered by components of the calculated system.

Algorithms for activity correction models for geochemical speciation and reactive transport modelling

Reactive transport codes are today one of the cornerstones of environmental research. They now contain multiphysics with very complex algorithms, including flow, transport, chemical and sometimes heat transport, mechanical and/or biological algorithms. Because of this complexity, some parts of these algorithms still have not been sufficiently studied. Here, we present a comparison of 3 algorithms for activity correction, a specific subset of equilibrium chemistry algorithms. We show that the most used algorithm (the inner fixed-point algorithm) or the most rigorous algorithm (the full Newton) might not be the most efficient, and we propose the outer fixed-point algorithm, which is more robust and faster than other algorithms.

Evaluating the impacts of microbial activity and species interactions on passive bioremediation of a coastal acid sulfate soil (CASS) ecosystem

Microbial iron and sulfate reduction are the primary drivers of coastal acid sulfate soil (CASS) passive bioremediation schemes. Microbial sulfate reduction is the limiting step for pyrite formation, a desirable endpoint for CASS remediation. Little is known, however, about the impacts of microbial activity or species interaction on long-term iron and sulfur cycling in CASS ecosystems. Using a combination of molecular biology, geochemical speciation and artificial intelligence-powered computational modeling, we deduced from microbial activity patterns (RNA-based) and geochemical measurements a best-fit equation for predicting biogeochemical pyrite formation in a model CASS ecosystem. In addition to the time-dependent activities of key sulfate-reducing prokaryotic taxa (e.g. Desulfobacteraceae), this equation required methylotrophs (Methylobacteriaceae) and bacterial predators (Bacteriovorax) for best-fitting, suggesting that specific microbial interactions exert meaningful influences on CASS bioremediation efficiency. Our findings confirmed that CASS microorganisms act as an assemblage in response to rewetting by tidewater. Accurate predictions of long-term CASS bioremediation efficiency require modelling of complex and interdependent relationships between geochemical speciation and microbial activity.HighlightsCoastal acid sulfate soil (CASS) is a global environmental issue.Microbial activity can be modelled quantitatively to predict CASS remediation.Sulfate-reducing prokaryotes (SRP) play a key role in CASS remediation.Predation on SRP with cultured representatives occurred during early wet-up.The above mechanism leads to increased activity among uncultured SRP.