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While arsenous acid, As(OH)3, has been the subject of a plethora of studies due to its worldwide ubiquity and its toxicity, pentavalent As in the form of arsenic acid, AsO(OH)3, has recently been found in rivers in central Mexico as the most abundant naturally occurring arsenic species. To better understand the solvation patterns of both toxic acids at the molecular level, we report the results of Born–Oppenheimer molecular dynamics simulations on the aqueous solvation of the AsO(OH)3 and As(OH)3 molecules at room temperature using the cluster microsolvation approach including 30 water molecules at the B3LYP/6-31G** level of theory. We found that the average per-molecule water binding energy is ca. 1 kcal mol−1 larger for the As(v) species as compared to the As(iii) one. To account for the asymmetry of both molecules, the hydration patterns were studied separately for a “lower” hemisphere, defined by the initially protonated oxygens, and for the opposite “upper” hemisphere. Similar lower hydration patterns were found for both As(iii) and As(v), with the same coordination number CN = 7. The upper pattern for As(iii) was found to be of a hydrophobic type, whereas that for As(v) showed the fourth oxygen to be hydrogen-bonded to the water network, yielding CN = 3.7; moreover, a proton “hopped” from the lower to the upper side, through the Grotthuss mechanism. Theoretical EXAFS spectra were obtained that showed good agreement with experimental data for As(iii) and As(v) in liquid water, albeit with somewhat longer As–O distances due to the level of theory employed. Proton transfer processes were also addressed; we found that the singly deprotonated H2AsO3− species largely dominated (99% of the simulation) for the As(iii) case, and that the deprotonated H2AsO4− and HAsO42− species were almost equally present (45% and 55%, respectively) for the As(v) case, which is in line with the experimental data pKa1 = 2.24 and pKa2 = 6.96. Through vibrational analysis the features of the Eigen and Zundel ions were found in the spectra of the microsolvated As(iii) and As(v) species, in good agreement with experimental data in aqueous solutions. [ABSTRACT FROM AUTHOR]

This study examines the water quality in the Yaqui Valley in Mexico, a semi-arid region impacted by mining, agriculture, and aquaculture. Contamination sources, health risks and ecological impacts are investigated. Freshwater was found to be contaminated by dissolved As, presumed to result from mining activities in the mountains. Drainage water revealed an overall contamination by dissolved As and by suspended particles enriched with Al, Fe and Mn, associated with runoff processes. Intermittent contamination of drainage water by Cu, K + , NO 3 - and PO 4 3- is attributed to the use of fertilizers or pesticides. In the coastal area, drainage water contains high concentrations of Na, Ca, SO 4 2- and Cl, related to salinization processes, as well as higher concentrations of dissolved As, related to solid/liquid interactions that are enhanced by salinization. This drainage water discharges into the bay, degrading the seawater quality and increasing ecological risks. Outputs of this study can serve as a reference for the protection of this economically important coastal ecosystem. Concerning health risks, this study demonstrates that groundwater is also contaminated by dissolved As, believed to be associated with transfers from the geological basement to the dissolved phase of water, and other major chemicals related to salinization processes. The findings indicate that ingesting the groundwater poses a significant risk to human health with a primary exposure risk associated with dissolved As, particularly among children. This study presents crucial data for the Yaqui population, water managers and researchers, and provides novel insights into the management and mitigation of the identified risks., Competing Interests: Declaration of competing interest The authors declare the following financial interests/personal relationships which may be considered as potential competing interests: Barats reports financial support was provided by National Research Agency (ANR). Gonzalez-Perez reports financial support was provided by Consejo Nacional de Ciencia y Tecnología (CONACYT). If there are other authors, they declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 The Authors. Published by Elsevier Inc. All rights reserved.)

Water scarcity is a global issue, and desalination is an alternative to providing fresh water. Renewable energies could be used in thermal desalination to produce freshwater from high saline concentration solutions. In this paper, the experimental performance of an air-injection-Air Gap Membrane Distillation (AGMD) module is presented. The effect of the operation parameters (saline solution temperature, air flow, and salt concentration) on the distilled water rate was evaluated. The air injection enhanced the distilled water rate by 22% at the highest air flow and a solution flow rate of 80 °C, compared to the conventional condition (without air injection) at a salt concentration of 100,000 ppm. Under the same operating conditions, the increase was 17% at a salt concentration of 70,000 ppm. The maximum distilled water rate was 14.10 L/m 2 ·h at 80 °C and an airflow of 1.5 L/min with the highest salt concentration, while it was also 14.10 L/m 2 ·h at the lower salt concentration was 14.10 L/m 2 ·h. The distilled water quality also improved as the air flow increased, since a conductivity reduction of 66% was observed. With the described mathematical model, 94% of the calculated values fell within ±10% of the experimental data for both salt concentration conditions.

While arsenous acid, As(OH)3, has been the subject of a plethora of studies due to its worldwide ubiquity and its toxicity, pentavalent As in the form of arsenic acid, AsO(OH)3, has recently been found in rivers in central Mexico as the most abundant naturally occurring arsenic species. To better understand the solvation patterns of both toxic acids at the molecular level, we report the results of Born-Oppenheimer molecular dynamics simulations on the aqueous solvation of the AsO(OH)3 and As(OH)3 molecules at room temperature using the cluster microsolvation approach including 30 water molecules at the B3LYP/6-31G** level of theory. We found that the average per-molecule water binding energy is ca. 1 kcal mol-1 larger for the As(v) species as compared to the As(iii) one. To account for the asymmetry of both molecules, the hydration patterns were studied separately for a "lower" hemisphere, defined by the initially protonated oxygens, and for the opposite "upper" hemisphere. Similar lower hydration patterns were found for both As(iii) and As(v), with the same coordination number CN = 7. The upper pattern for As(iii) was found to be of a hydrophobic type, whereas that for As(v) showed the fourth oxygen to be hydrogen-bonded to the water network, yielding CN = 3.7; moreover, a proton "hopped" from the lower to the upper side, through the Grotthuss mechanism. Theoretical EXAFS spectra were obtained that showed good agreement with experimental data for As(iii) and As(v) in liquid water, albeit with somewhat longer As-O distances due to the level of theory employed. Proton transfer processes were also addressed; we found that the singly deprotonated H2AsO3- species largely dominated (99% of the simulation) for the As(iii) case, and that the deprotonated H2AsO4- and HAsO42- species were almost equally present (45% and 55%, respectively) for the As(v) case, which is in line with the experimental data pKa1 = 2.24 and pKa2 = 6.96. Through vibrational analysis the features of the Eigen and Zundel ions were found in the spectra of the microsolvated As(iii) and As(v) species, in good agreement with experimental data in aqueous solutions.

Arsenic has been classified as a toxic and carcinogenic chemical element. It therefore presents a serious environmental problem in different regions of the country and the world. In the present work, two adsorbent media were developed and evaluated to remove arsenic from water in the Pájaro Verde mine shaft, Huautla, Tlaquiltenango, Morelos. The media were synthesized and characterized, obtaining a surface area of 43.04 m²·g(-1) for the goethite and 2.44 m²·g(-1) for silica sand coated with Fe(III). To conduct the sorption kinetics and isotherms, a 2³ factorial design was performed for each medium in order to obtain the optimal conditions for the factors of arsenic concentration, pH and mass of the adsorbent. The best results were obtained for goethite, with a removal efficiency of 98.61% (C₀ of As(V) 0.360 mg·L(-1)), and an effluent concentration of 0.005 mg·L(-1), a value that complies with the modified Official Mexican Standard NOM-127-SSA1-1994 [1] and WHO guidelines (2004) [2]. The kinetic equation that best fit the experimental data was the pseudo-second-order, resulting in the highest values for the constants for synthetic goethite, with a rate constant sorption of 4.019·g·mg(-1)·min(-1). With respect to the sorption isotherms, both media were fitted to the Langmuir-II linear model with a sorption capacity (qm) of 0.4822 mg·g(-1) for goethite and 0.2494 mg·g(-1) for silica sand coated with Fe(III).