Encapsulation of charged halogens by the 512 water cage.

This study focuses on the encapsulation of the entire series of halides by the 512 cage of twenty water molecules and on the characterization of water to water and water to anion interactions. State-of-the-art computations are used to determine equilibrium geometries, energy related quantities, and thermal stability towards dissociation and to dissect the nature and strength of intermolecular interactions holding the clusters as stable units. Two types of structures are revealed: heavily deformed cages for F- indicating a preference for microsolvation, and slightly deformed cages for the remaining anions indicating a preference for encapsulation. The primary variable dictating the properties of the clusters is the charge density of the central halide, with the most severe effects observed for the F- case. For the remaining halides, the anion may be safely viewed as a sort of "big electron" with little local disruptive power, enough to affect the network of non-covalent hydrogen bonds in the cage, but not enough to break it. Gibbs energies for dissociation either into cavity and halide or into water molecules and halide suggest that, in a similar way as to methane clathrate, a more weakly bonded complex that has been detected in the gas phase, all halide containing clathrate-like structures should be amenable to experimental detection in the gas phase at moderate temperature and pressure conditions.

Performance of novel Ca-biocomposites produced from banana peel and eggshell for highly efficient removal and recovery of phosphate from domestic wastewater.

Using biowaste-based adsorbents to remove phosphorus (P) from wastewater offers significant benefits concerning eutrophication mitigation and addressing waste management challenges. In this work, Ca-biocomposites were prepared by pyrolysis (700 °C) of a mixture of banana peel (BP) and eggshell (ES). The mass ratio of BP to ES was varied in 2:1, 1:1, and 1:2 ratios. Among the tested mixtures, the BPES-1:2 sample exhibited excellent P removal performance, reaching a maximum P adsorption capacity (Qmax) of 214 ± 5 mg P/g. The adsorption process fitted well with the Avrami order kinetic model (R2 > 0.996) and the Liu isotherms model (R2 > 0.997). The excellent fit of the experimental data to the Avrami model suggests that chemisorption is the dominant interaction mechanism, leading to precipitation through the formation of calcium phosphates. Additionally, the Liu model anticipates that the energetic characteristics of the adsorbent's active sites cannot be identical. This is in agreement with the presence of Ca(OH)2 and CaCO3 in the adsorbent material, where the Ca(OH)2 active sites are preferred by the adsorbate molecules (PO43-) for occupation. Furthermore, thermodynamic analysis revealed that P adsorption is a spontaneous process of exothermic nature (ΔH° < 0). The calculated activation energy for the process (72.81 kJ/mol) suggests the P adsorption mechanism involves strong chemical bonding between the adsorbent and P species. In addition, precipitation of apatite (Ca5(PO4)3OH), a vital component in fertilizer production, was observed during the adsorption process. In tertiary treated wastewater applications, the BPES-1:2 biocomposite demonstrated a P removal efficiency of 90%. The solubility of P in a 2% formic acid solution was 100%, while the water-soluble P content was measured at 5.6%. These findings highlight the product's sustainable and environmentally beneficial nature by demonstrating its potential as a slow-release fertilizer, contributing to the application of the 3R slogan: Reduce, Reuse, Recycle. This value-added product is promising in supplying nutrients to plants over an extended period while minimizing the risk of nutrients leaching into the environment.

Sargassum macroalgae from Quintana Roo as raw material for the preparation of high-performance phosphate adsorbent from aqueous solutions.

Currently, the large volumes of Sargassum biomass (Sgs) arriving on Caribbean coasts are a problem that must be solved quickly. One alternative is to obtain value-added products from Sgs. In this work, Sgs is demonstrated to be a high-performance Ca - bioadsorbent for phosphate removal by a heat pretreatment at 800 °C that produces biochar. According to XRD analysis, calcined Sgs (CSgs) have a composition of 43.68%, 40.51%, and 8.69% of Ca(OH)2, CaCO3, and CaO, making CSgs a promising material for phosphate removal and recovery. Results demonstrated that CSgs have a high capacity to adsorb P over a wide range of concentrations (25-1000 mg P/L). After P removal, at low P concentration, the adsorbent material is rich in apatite (Ca5(PO4)3OH), and at high P concentration, brushite (CaHPO4•2H2O) was the main P compound. The CSg reached a Qmax of 224.58 mg P/g, which is higher than other high-performance adsorbents reported in the literature. The phosphate adsorption mechanism was dominated by chemisorption, followed by precipitation according to the pseudo-second-order kinetic model. The solubility of P (74.5 wt%) in formic acid solution and the water-soluble P (24.8 wt%) for CSgs after P adsorption indicated that the final product presents the potential to be used as fertilizer for acid soils. This biomass's processability and high phosphate adsorption performance for P removal make CSgs a potential material for wastewater treatment, and subsequent use of these residues as fertilizer offers a circular economy solution to this problem.

Encapsulation of Astatide by a water cage.

A 512 cage of (H2O)20 consisting of 30 hydrogen bonds encapsulates Astatide with little geometrical distortion. The cage is marginally destabilized but the non-covalent interactions are actually strengthened. Host⋯cage interactions in the [At@(H2O)20]- cluster are anti-electrostatic, placing both negatively charged atoms in direct contact as in Atδ-⋯δ-O-Hδ+. An orbital interaction analysis reveals that explicit host⋯cage contacts are "inverted" hydrogen bonds. That is, the same type of donor→acceptor charge transfer as in hydrogen bonding, with no proton bridging the two negative charges.

Biochar from palm fiber wastes as an activator of different oxidants for the elimination of pharmaceuticals from diverse classes in aqueous samples.

Biochar (BP) obtained from palm fiber wastes was combined with H2O2, peroxymonosulfate (PMS), or persulfate (PDS) to treat valsartan, acetaminophen, and cephalexin in water. BP activated PMS and PDS but no H2O2. Computational calculations indicated that interactions of PMS and PDS with BP are more favored than those with HP. The highest synergistic effect was obtained for the removal of valsartan by BP + PMS. This carbocatalytic process was optimized, evaluating the effects of pH, BP dose, and peroxymonosulfate concentration, and minimizing the oxidant quantity to decrease costs and environmental impacts of the process. SO4•-, HO•, 1O2, and O2•- were the agents involved in the degradation of the pharmaceuticals. The reusability of BP was tested, showing that the carbocatalytic process removed ∼80% of target pollutants after 120 min of treatment even at the fourth reuse cycle. Also, the process decreased the phytotoxicity of the treated sample. Simulated hospital wastewater was treated and its components induced competing effects, but the system achieved the target pharmaceuticals removal in this matrix. Additionally, the analysis of environmental impact using a life cycle assessment unraveled that the carbocatalytic process had a carbon footprint of 2.87 Kg CO2-Eq, with the biochar preparation (which involves the use of ZnCl2 and electric energy consumption) as the main hotspot in the process.

Application of Orange Peel Waste as Adsorbent for Methylene Blue and Cd2+ Simultaneous Remediation.

Pollution by dyes and heavy metals is one of the main concerns at the environmental level due to their toxicity and inefficient elimination by traditional water treatment. Orange peel (OP) without any treatment was applied to effectively eliminate methylene blue (MB) and cadmium ions (Cd2+) in mono- and multicomponent systems. Although the single adsorption processes for MB and Cd2+ have been investigated, the effects and mechanisms of interactions among multicomponent systems are still unclear. Batch experiments showed that in monocomponent systems, the maximum adsorption capacities were 0.7824 mmol g-1 for MB and 0.2884 mmol g-1 for Cd2+, while in multicomponent systems (Cd2+ and MB), both contaminants competed for the adsorption sites on OP. Particularly, a synergic effect was observed since the adsorption capacity of Cd2+ increased compared to the monocomponent system. Results of desorption and adsorbent reuse confirmed that the adsorbent presents good regeneration performance. The low cost of this material and its capacity for the individual or simultaneous removal of Cd2+ and MB in aqueous solutions makes it a potential adsorbent for polluted water treatment processes.

Microsolvation versus Encapsulation in Mono, Di, and Trivalent Cations.

The effects of the formal charge in the stability and bonding of water cavities when solvating a cation are studied here using [X(H2 O)20 ]q+ clusters starting with the well known 512 isomer of (water)20 , placing a single mono, di, or trivalent Xq+ cation at the interior, and then optimizing and characterizing the resulting clusters. Highly correlated interaction and deformation energies are calculated using the CCSD(T)-DLPNO formalism. Bonding interactions are characterized using the tools provided by the quantum theory of atoms in molecules, natural bond orbitals, and non-covalent surfaces. Our results indicate that water to water hydrogen bonds are sensibly strengthened resulting in strong cooperative effects, which amount to ≈ 2 ${ \approx 2}$  kcal/mol per hydrogen bond in the bare cavity and to larger values for the systems including the cations. Approximate encapsulation, that is, surrounding the cation by a network of hydrogen bonds akin to the well known methane clathrate seems to be preferred by cations with smaller charge densities while microsolvation, that is, cluster structures having explicit X⋯O contacts seem to be preferred by cations with larger charge densities which severely deform the cavity.

Effect of nanostructuring on the interaction of CO2 with molybdenum carbide nanoparticles.

Transition metal carbides are increasingly used as catalysts for the transformation of CO2 into useful chemicals. Recently, the effect of nanostructuring of such carbides has started to gain relevance in tailoring their catalytic capabilities. Catalytic materials based on molybdenum carbide nanoparticles (MoCy) have shown a remarkable ability to bind CO2 at room temperature and to hydrogenate it into oxygenates or light alkanes. However, the involved chemistry is largely unknown. In the present work, a systematic computational study is presented aiming to elucidate the chemistry behind the bonding of CO2 with a representative set of MoCy nanoparticles of increasing size, including stoichiometric and non-stoichiometric cases. The obtained results provide clear trends to tune the catalytic activity of these systems and to move towards more efficient CO2 transformation processes.

Unraveling the Ca-P species produced over the time during phosphorus removal from aqueous solution using biocomposite of eggshell-palm mesocarp fiber.

Phosphorus (P) adsorption from aqueous solutions is usually evaluated by monitoring the P concentration and employed kinetic models. In this work, three adsorbents obtained from eggshell (ES) and eggshell mixed with palm mesocarp fiber (ESF-1:1 and ESF-1:10) at different Ca(OH)2/CaCO3 compositions were evaluated, and the Ca-P species formed monitored as a function of time deconvoluting Fourier Transform Infrared (FTIR) spectra. At 0.25 h the ESF-1:10 (Ca(OH)2: 26.2 wt%) exhibited better adsorption performance of 35 mgg-1 while ESF-1:1 and ES (Ca(OH)2: 2.8 and 3.0 wt%) showed 26 and 4 mgg-1, respectively. Characteristic PO43- bands in apatite were corroborated by XRD and FTIR. It was found that the role of Ca(OH)2 in the adsorption ends before 0.25 h, and thereafter CaCO3 becomes the phase responsible for the removal of orthophosphate H2PO4-/HPO42-/PO43- ions. The results indicate a direct ligand exchange of CO32- for PO43- that takes place while increasing the apatite crystallinity. On the other hand, the P adsorption process is also dependent on P concentration. At low P concentrations, characteristic bands of PO43- in apatite were observed in FTIR, while at high concentrations, characteristic bands for adsorbed HPO42- were obtained. The obtained results give a relevant role to CaCO3 in P adsorption. Kinetic analysis for Ca-based biocomposites showed that the Avrami order kinetic model fits better for the adsorbents. For P adsorption isotherm process the Langmuir's isotherms showed a good fit, with a maximum adsorption capacity of 90.8, 134.0, and 67.9 mgg-1 for ES, ESF-1:1, and ESF-1:10, respectively.

Valorization of potato peels and eggshells wastes: Ca-biocomposite to remove and recover phosphorus from domestic wastewater.

Potato peel (PP) waste are generated in huge quantities, causing environmental pollution and health problems. Therefore, obtaining value-added products from PP is a current research challenge. In this work, novel Ca-biocomposites for phosphorus (P) removal were prepared by pyrolysis (500-800 °C) using eggshell (ES) and PP (ES/PP = 1:2 ratio by weight). ESPP-700 (pyrolyzed at 700 °C), reached a Qmax of 174.8 mg P/g, while the application of Ca-biocomposites in domestic wastewater showed 85.96% of P removal. According to the pseudo-second-order kinetic model, P adsorption was dominated by chemisorption, follows by apatite precipitation. The P solubility (62.5 wt.%) in formic acid (2.0 wt.%) and the water-soluble P (3.2 wt.%) for ESPP-700 after P adsorption, indicated that the final product would work as fertilizer for acidic soils. This is an important step in the management of agricultural wastes to implement the 3R slogan "Reduce, Reuse, Recycle" towards a circular economy.

To Be or Not To Be? that is the Entropic, Enthalpic, and Molecular Interaction Dilemma in the Formation of (Water)20 Clusters and Methane Clathrate.

A detailed analysis under a comprehensive set of theoretical and computational tools of the thermodynamical factors and of the intermolecular interactions behind the stabilization of a well known set of (water)20 cavities and of the methane clathrate is offered in this work. Beyond the available reports of experimental characterization at extreme conditions of most of the systems studied here, all clusters should be amenable to experimental detection at 1 atm and moderate temperatures since 280 K marks the boundary at which, ignoring reaction paths, formation of all clusters is no longer spontaneous from the 20H2 O→(H2 O)20 and CH4 +20H2 O→CH4 @512 processes. As a function of temperature, a complex interplay leading to the free energy of formation occurs between the destabilizing entropic contributions, mostly due to cluster vibrations, and the stabilizing enthalpic contributions, due to intermolecular interactions and the PV term, is best illustrated by the highly symmetric 512 cage consistently showing signs of stronger intermolecular bonding despite having smaller binding energy than the other clusters. A fluxional wall of attractive non-covalent interactions, arising because of the cumulative effect of a large number of tiny individual charge transfers to the interstitial region, plays a pivotal role stabilizing the CH4 @512 clathrate.

Spot the difference: hydrogen adsorption and dissociation on unsupported platinum and platinum-coated transition metal carbides.

Hydrogenation reactions are involved in several processes in heterogeneous catalysis. Platinum is the best-known catalyst; however, there are limitations to its practical use. Therefore, it is necessary to explore alternative materials and transition metal carbides (TMCs) have emerged as potential candidates. We explore the possibility of using cheap TMCs as supports for a Pt monolayer, aiming to reduce the amount of the noble metal in the catalyst without a significant loss of its activity towards H2 dissociation. Hence, analyzing H2 dissociation from a fundamental point of view is a necessary step towards a further practical catalyst. By means of periodic DFT calculations, we analyze H2 adsorption and dissociation on Pt/ß-Mo2C and Pt/α-WC surfaces, as a function of hydrogen surface coverage (ΘH), resembling a more realistic model of a catalyst. H2 dissociation rates were analyzed as a function of the reaction temperature. The results show that Pt/C-WC and Pt/Mo-Mo2C have a Pt-like behavior for H2 dissociation at ΘH > 1/2 ML. At a particular temperature of 298 K, Pt/C-WC and Pt/Mo-Mo2C have low energy barriers for H2* → 2H* (0.13 and 0.11 eV, respectively), close to the value of Pt (0.06 eV). For the highest coverage, i.e. ΘH = 1, Pt/C-WC has a lower activation energy and a higher reaction rate than Pt. Finally, the H2 dissociation rate is higher in Pt/Mo-Mo2C than in Pt when increasing the temperature above 298 K. Our results put Pt/C-WC and Pt/Mo-Mo2C under the spotlight as potential catalysts for H2 dissociation, with a similar performance to Pt, paving the way for further experimental and/or theoretical studies, addressing the capability of Pt/TMC as practical catalysts in hydrogenation reactions.

Experimental and Theoretical Insights on Methylene Blue Removal from Wastewater Using an Adsorbent Obtained from the Residues of the Orange Industry.

Chemical and thermochemical transformations were performed on orange peel to obtain materials that were characterized and further tested to explore their potential as adsorbents for the removal of methylene blue (MB) from aqueous solutions. The results show the high potential of some of these materials for MB adsorption not only due to the surface area of the resulting substrate but also to the chemistry of the corresponding surface functional groups. Fitting of the kinetic as well as the equilibrium experimental data to different models suggests that a variety of interactions are involved in MB adsorption. The overall capacities for these substrates (larger than 192.31 mg g-1) were found to compare well with those reported for activated carbon and other adsorbents of agro-industrial origin. According to these results and complementary with theoretical study using Density Functional Theory (DFT) approximations, it was found that the most important adsorption mechanisms of MB correspond to: (i) electrostatic interactions, (ii) H-bonding, and (iii) π (MB)-π (biochar) interactions. In view of these findings, it can be concluded that adsorbent materials obtained from orange peel, constitute a good alternative for the removal of MB dye from aqueous solutions.

Kinetics, isotherms, effect of structure, and computational analysis during the removal of three representative pharmaceuticals from water by adsorption using a biochar obtained from oil palm fiber.

Acetaminophen (ACE), cephalexin (CPX), and valsartan (VAL) are recognized water pollutants, which can be removed by adsorption. Herein, the removal of these pharmaceuticals using a biochar (BP), prepared from oil palm fiber, was tested. It was studied the structural effects of the pharmaceuticals and biochar on the adsorption process supported by experimental and computational results, plus characterizations of the material. The biochar has 76.05 m2 g-1 of surficial area, and carboxylic groups (1.343 mmol g-1) predominantly. The maximum adsorption uptakes were 7.3, 7.9, and 23.85 mg g-1 for ACE, CPX, and VAL, respectively; following pseudo-second-order kinetics. The best pollutants removal was obtained at acidic pH (3.0). Computational analyses indicated that oxygenated groups of BP (able to generate H-bond interactions) influenced the adsorption of pharmaceuticals. It can be remarked that BP is a low-cost adsorbent synthesized easily from wastes, with high feasibility to remove pharmaceutical structures from water.

Understanding mechanisms in the adsorption of lead and copper ions on chili seed waste in single and multicomponent systems: a combined experimental and computational study.

In the current work, a deep study to understand the adsorption phenomena occurring in single and multicomponent systems was conducted by using spectroscopic characterization, and computational tools. The experimental results showed that the adsorption capacity of chili seed is higher for Pb2+ (48 mg/g) than Cu2+ (4.1 mg/g) ions in single systems. However, the adsorption study in multicomponent systems provides important conclusions of the concentration effect of the metal ions, showing a significant antagonistic and competitive effect of both ions under equivalent concentrations of them (qPb2+ is 56% reduced) or high concentration of Pb2+ (qCu2+ is 50% reduced). Computational results correlated well with the experimental ones and evidenced all interactions proposed from spectroscopy results, accounting for the occurrence of complexation and electrostatic mechanisms between metal ions and the surface oxygenated functional groups (hydroxyl, carboxyl, and carboxylate) onto chili seed. Chemistry quantum descriptors supported the reactivity behavior of the chemical species implicated. All results evidenced that Pb2+ and Cu2+ adsorption on chili seed surface is governed by the occurrence of combined ionic exchange, π-interaction, complexation, and electrostatic attraction.

Promoting effect of tungsten carbide on the catalytic activity of Cu for CO2 reduction.

The adsorption of H, CO2, HCOO, O and CO on copper monolayers and submonolayers supported on hexagonal WC(0001) surfaces has been investigated. Calculations have been performed using density functional theory with the Perdew-Burke-Ernzerhof exchange correlation functional and D2 van der Waals corrections. In addition, dipole corrections were also included. The catalytic properties of supported Cu on both carbon- and metal-terminated WC(0001) surfaces were explored. On carbon-terminated WC(0001) surfaces, Cu tends to be oxidized, while on the metallic terminated surface, it gains charge. The results indicate that all studied Cu/WC(0001) surfaces bind all adsorbates stronger than the extended Cu(111). For CO, the binding energy is so large in some cases (1.6-2.2 eV) that it could potentially lead to catalyst deactivation. Nevertheless, surfaces with an adsorbed Cu monolayer, CuML, are less prone to this deactivation, since there are not WC surface atoms; and thus, the contribution of strong CO adsorption from the support does not play a role. Energy barriers for HCOO formation, relative to direct dissociation barriers of CO2, indicate that a hydrogen-assisted reduction path is more likely to occur on Cu/WC(0001) materials, with CuML/metallic termination being the most active system for this reaction path. On the other hand, CO2 adsorption on CuML surfaces is slightly weaker on a C-terminated surface than on a metal-terminated surface, although both surfaces have similar dissociation barriers. This fact together with the weaker CO adsorption on CuML/C-terminated WC(0001) than on metal-terminated WC(0001) suggests that the former system may be a better catalyst for CO2 reduction, due to the lower surface poisoning by the CO2 dissociation products. Possible deactivation of Cu/WC(0001) materials may be prevented by the introduction of hydrogen into the system, thus promoting the formation of HCOO and avoiding CO and O formation.

Role of Transition Metals on TM/Mo2C Composites: Hydrogen Evolution Activity in Mildly Acidic and Alkaline Media.

Modification of electronic and chemical properties of a material by the introduction of another element into its lattice is one of the most common methods for designing new catalysts for different applications. In this work the effect of modifying molybdenum carbide with transition metals (Fe, Co, Ni, Cu), TM-Mo2C composites, upon the catalytic activity toward hydrogen evolution reaction (HER) in mild acidic and alkaline media has been studied. Catalysts were prepared by carbothermal reduction of molybdenum and TM oxides precursors and were characterized by different physicochemical techniques. Results evidenced a strong pH effect on the catalytic performance of TM-Mo2C, while, at pH = 5, inclusion of TM into the Mo2C lattice has a deleterious effect on the HER activity and, at pH = 9, a promoting effect was observed, highlighting the importance of considering specific operation conditions during the catalyst design process. Analysis of in situ near-edge X-ray adsorption data reveals a decrease on the oxidation state and average bond ionicity of dopant metal upon a pH increase, shedding light of the different effects of TMs on the resulting HER activity in acidic and alkaline media. Finally, stability tests demonstrated no deterioration on catalysts' performance after 8 h of continuous cycling within the HER working range, confirming the suitability of Mo2C materials as promising HER catalysts.

Experimental and computational data set on adsorption of Cr (VI) from water using an activated carbon.

Chromium (Cr) is a widely used metal in metallurgical and chemical industries, whose waste contaminates the surface and groundwater. Cr (VI) is toxic and produces carcinogenic effects owing to its high mobility in water and soil. In this work, computational and experimental studies from the adsorption of Cr(VI) from aqueous solutions on teak wood residues activated with ZnCl2 (AT) are presented. Full interpretation of data can be found in DOI:10.1016/j.jece.2020.103702 [1]. Experimental data were adjusted to Langmuir, Freundlich and Temkin isothermal models and the nonlinear and linear forms of the Pseudo-first and Pseudo-second order kinetic models. Computational data allow to understand the adsorption process of Cr(VI) on carbonaceous materials.

Índice de Calidad Ecológica y gestión hídrica en tres ecosistemas de Colombia / Ecological quality index for water management in three Colombian ecosystems

Introducción: La investigación y el diagnóstico de fuentes hídricas es de interés académico y gubernamental, la exploración de instrumentos numéricos aplicados al ordenamiento de cuencas brinda la posibilidad de identificar dónde y qué variables son útiles en programas de monitoreo y rehabilitación en ecosistemas acuáticos, lo cual incluye la calidad del agua, convencionalmente analizada por índices fisicoquímicos e hidrobiológicos. En el 2014 a través de la guía de ordenamiento hídrico en Colombia, se desarrolló una evaluación del índice de calidad ecológica (ICE); la cual genera un sistema numérico de correlaciones que diagnostica, clasifica y detecta afectaciones ambientales. Objetivo: Esta investigación pretende demostrar que el ICE permite evaluar la calidad de ecosistemas acuáticos afectados por diferentes situaciones ambientales. Métodos: Se analizaron tres escenarios ubicados en diferentes regiones de Colombia y como grupo hidrobiológico indicador se utilizaron las algas perifíticas y fitoplanctónicas. Los ecosistemas fueron monitoreados entre el 2007 y 2016 y corresponden a una planicie de inundación, un río andino de alta montaña y un grupo de quebradas en un bosque húmedo tropical. Resultados: Las correlaciones canónicas fueron significativas (P < 0.005) y se estimó el óptimo y la tolerancia de cada taxa; variables relacionadas con la concentración de iones, la amortiguación de la acidez, la temperatura y la hidráulica, incidieron en la distribución de las abundancias de los organismos y la clasificación ecológica mediante el índice. Conclusiones: La aplicación del índice permite identificar variables, organismos y ordenamientos numéricos que posibilitan clasificar el estado ecológico en un sistema, resultados útiles en el diagnóstico y seguimiento de los ecosistemas acuáticos estudiados y que pueden ser implementados con otros escenarios.

Introduction: Research and diagnosis of water sources is of academic and governmental interest, for this reason, the exploration of numerical tools applied to watershed management, offers the possibility to identify where and what variables are useful in monitoring and rehabilitation programs of aquatic ecosystems. Environmental planning and management, which includes water quality, is conventionally analyzed by physical, chemical and hydrobiological indexes. In 2014, through the water management guide, included the assessment of the ecological quality index (EQI); it was generated a comprehensive approach through a numerical system of correlations that diagnoses, classifies and detects environmental impacts. Objective: This research aims to demonstrate that the EQI allows to assess the quality of aquatic ecosystems affected by different environmental situations. Methods: In order to analyze the application of this tool, we studied three scenarios located in different biogeographical regions of Colombia and, as a hydrobiological group indicator, we used peripheral and phytoplankton algae. The ecosystems were monitored between 2007 and 2015 and correspond to a flood plain, a high mountain Andean river and a group of water stream in a tropical humid forest. Results: Canonical correlations were significant (P < 0.005)and a model of weighted averages, allowed to estimate the optimum and the tolerance of each taxa for the sites ecological classification; variables related to ion concentration, acidity damping, temperature and hydraulics, influenced the models that explained the abundances distribution of the studied biological groups. Conclusions: The application of the EQI makes it possible to identify variables, organisms and numerical systems to classify ecological status. These results are useful in the diagnosis and monitoring of aquatic ecosystems and that can be implemented in other scenarios.

A Comprehensive Picture of the Structures, Energies, and Bonding in [SO4(H2O)n]2-, n = 1-6.

Two stochastic methods in conjunction with ab initio computations were used to explore the potential energy surfaces for the microsolvation of SO42- with up to six explicit water molecules. At least three water molecules are needed to stabilize the Coulomb repulsion that prevents the existence of isolated SO42-. The formal charge in SO42- is strong enough to induce water dissociation and subsequent microsolvation of the resulting HSO4-, OH- ionic pair. Hydrogen bonds characterized as having complex contributions from covalency and from ionicity are at play stabilizing [SO4(H2O)n]2- clusters. Ionicity and covalency act concomitantly rather than opposedly to strengthen both intermolecular interactions and the resulting O-H bond in HSO4- after proton abstraction.