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Stability of FeVO4-II under Pressure: A First-Principles Study

PRICILA BETBIRAI ROMERO VAZQUEZ SINHUE LOPEZ MORENO Daniel Errandonea (2022, [Artículo])

"In this work, we report first-principles calculations to study FeVO4 in the CrVO4-type (phase II) structure under pressure. Total-energy calculations were performed in order to analyze the structural parameters, the electronic, elastic, mechanical, and vibrational properties of FeVO4-II up to 9.6 GPa for the first time. We found a good agreement in the structural parameters with the experimental results available in the literature. The electronic structure analysis was complemented with results obtained from the Laplacian of the charge density at the bond critical points within the Quantum Theory of Atoms in Molecules methodology. Our findings from the elastic, mechanic, and vibrational properties were correlated to determine the elastic and dynamic stability of FeVO4-II under pressure. Calculations suggest that beyond the maximum pressure covered by our study, this phase could undergo a phase transition to a wolframite-type structure, such as in CrVO4 and InVO4."

FeVO4 under pressure CrVO4-type structure First-principles Mechanical properties Vibrational properties Electronic properties CIENCIAS FÍSICO MATEMÁTICAS Y CIENCIAS DE LA TIERRA FÍSICA FÍSICA DEL ESTADO SÓLIDO CRISTALOGRAFÍA CRISTALOGRAFÍA

Expanding the WOFOST crop model to explore options for sustainable nitrogen management: A study for winter wheat in the Netherlands

João Vasco Silva Pytrik Reidsma (2024, [Artículo])

Nitrogen (N) management is essential to ensure crop growth and to balance production, economic, and environmental objectives from farm to regional levels. This study aimed to extend the WOFOST crop model with N limited production and use the model to explore options for sustainable N management for winter wheat in the Netherlands. The extensions consisted of the simulation of crop and soil N processes, stress responses to N deficiencies, and the maximum gross CO2 assimilation rate being computed from the leaf N concentration. A new soil N module, abbreviated as SNOMIN (Soil Nitrogen for Organic and Mineral Nitrogen module) was developed. The model was calibrated and evaluated against field data. The model reproduced the measured grain dry matter in all treatments in both the calibration and evaluation data sets with a RMSE of 1.2 Mg ha−1 and the measured aboveground N uptake with a RMSE of 39 kg N ha−1. Subsequently, the model was applied in a scenario analysis exploring different pathways for sustainable N use on farmers' wheat fields in the Netherlands. Farmers' reported yield and N fertilization management practices were obtained for 141 fields in Flevoland between 2015 and 2017, representing the baseline. Actual N input and N output (amount of N in grains at harvest) were estimated for each field from these data. Water and N-limited yields and N outputs were simulated for these fields to estimate the maximum attainable yield and N output under the reported N management. The investigated scenarios included (1) closing efficiency yield gaps, (2) adjusting N input to the minimum level possible without incurring yield losses, and (3) achieving 90% of the simulated water-limited yield. Scenarios 2 and 3 were devised to allow for soil N mining (2a and 3a) and to not allow for soil N mining (2b and 3b). The results of the scenario analysis show that the largest N surplus reductions without soil N mining, relative to the baseline, can be obtained in scenario 1, with an average of 75%. Accepting negative N surpluses (while maintaining yield) would allow maximum N input reductions of 84 kg N ha−1 (39%) on average (scenario 2a). However, the adjustment in N input for these pathways, and the resulting N surplus, varied strongly across fields, with some fields requiring greater N input than used by farmers.

Crop Growth Models WOFOST CIENCIAS AGROPECUARIAS Y BIOTECNOLOGÍA CROPS NITROGEN-USE EFFICIENCY WINTER WHEAT SOIL WATER

Adsorción y mineralización de atrazina y relación con parámetros de suelos del DR 063 Guasave, Sinaloa

LUIS CARLOS GONZALEZ MARQUEZ ANNE MARGRETHE HANSEN HANSEN (2009, [Artículo])

Se investigó el efecto de los parámetros del suelo en la atenuación natural de atrazina en muestras de suelo del distrito de riego 063 (DR 063). Se evaluó la adsorción y la mineralización del herbicida aplicando las guías recomendadas por la Organización para la Cooperación y el Desarrollo Económico y utilizando atrazina con trazador radiactivo. Las isotermas de adsorción del herbicida fueron lineales y los coeficientes obtenidos están en el intervalo de los valores reportados en la literatura para adsorción de atrazina en suelos agrícolas. La mineralización del herbicida fue relativamente lenta, lo cual es un indicador de la falta de microorganismos degradadores de este herbicida en las muestras de suelo, debido, probablemente, a que no ha sido aplicado en años recientes. Las muestras de suelo fueron caracterizadas por su contenido de arena, limo, arcilla, materia orgánica, nitratos y amonio, así como el pH, la conductividad eléctrica y la profundidad del suelo. El análisis de correlación entre la atenuación natural de atrazina y estas propiedades del suelo muestran una relación negativa entre la adsorción y la profundidad del suelo, así como entre la mineralización de atrazina y el contenido de materia orgánica, la concentración de amonio y la conductividad eléctrica. Esto significa que la atrazina es más móvil, debido a la menor adsorción del herbicida a mayor profundidad y la mayor persistencia con el incremento de la concentración de tales componentes. Estos resultados permitirán formular escenarios más realistas sobre la lixiviación de atrazina en suelos agrícolas.

Atenuación natural Región agrícola Materia orgánica Fertilizantes INGENIERÍA Y TECNOLOGÍA