Neural Network Atomistic Potential for Pyrophyllite Clay Simulations

The Journal of Physical Chemistry A, Journal Year: 2025, Volume and Issue: unknown

Published: April 8, 2025

In this study, a high-dimensional neural network potential for the smectite pyrophyllite clay has been developed from density functional theory (DFT) data, including correction dispersion interactions. The data set built adaptive learning approach, resulting in diverse and very concise of selected structures comprising only representative ones. Two (NNP) sets have constituted energies forces computed at two different levels DFT accuracy. Validation tests show good accuracy various systems differing by their size simulation conditions. potentials are able to reproduce structural parameters with excellent agreement values as well experimental first NNPS layers' properties held together via van der Waals NNP constructed higher shows better results extreme condition simulations. addition, elastic properties, exfoliation energies, vibrational state also reproduced, showing performances than standard force fields fraction computation time.

Language: Английский

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‘Geophagy’ and Clay Minerals: Influencing Ruminal Microbial Fermentation for Methane Mitigation

Microorganisms, Journal Year: 2025, Volume and Issue: 13(4), P. 866 - 866

Published: April 10, 2025

Methane is a greenhouse gas with high warming potential, and ruminants like cattle sheep are major source of its emission. In the rumen, first stomach compartment, diverse microorganisms fauna live, including archaea, bacteria, protozoa, nematodes, fungi. They participate in complex fermentation processes. During rumen fermentation, various gases produced, dominantly hydrogen carbon dioxide. methanogenesis, methanogens utilize these two to produce methane as byproduct, which burps out into atmosphere. Therefore, interfering this methanogenesis promising way reducing methane. Supplementing feed containing clay minerals could be one method do so naturally consume them they graze, often called “geophagy”. This review discusses role enteric abatement, emphasizing clay–microbial interaction rumen. interactions, also serve carrier for other chemicals influence microbial attachment. Elemental dissolution cations from mineral their buffering capacity can further dynamics fluids. By combining insights microbiology, soil science, animal nutrition, provides an interdisciplinary view interactions. Findings help develop low-cost safe supplement reduce livestock emissions.

Language: Английский

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Ultrasound Activated Clay: Preliminary Study of PB And as Removal in Aqueous Media

Revista de Gestão Social e Ambiental, Journal Year: 2024, Volume and Issue: 18(10), P. e09002 - e09002

Published: Oct. 16, 2024

Objective: The objective of this study was to evaluate the removal Pb and As in aqueous media by activated clay (AC). Theoretical Framework: Heavy metals water represent a risk health ecosystems, their through new materials is challenge for industry. Method: methodology adopted research comprises that natural (NC) with sodium chloride phosphoric acid followed sonication. A synthetic solution prepared at different pH. Results Discussion: zero charge point found be 7.10 AC 8.02 NC, ζ potential between - 41.15 45.43 mV pH range 4 12, degree crystallinity 97.24% crystal size 2.85 nm determined XRD. FTIR analysis allowed identification functional groups chelating capacity. Was observed 75.51% (110.40 mg/g) 23.23% (58.13 97.75% (106.41 100.0% (206.53 NC respectively 6 8. Research Implications: Los reaultadoe encontrados sugieren que la arcilla activada se convierte en un material alta capacidad de adsorción metales pesados sistemas multimetal. Esta cualidad debe al incremtno grupos funionales su superficie y tamaño nanométrico incrementa el área contacto. Originality/Value: Activation weak sonication an environmentally friendly process produces high heavy metal capacity media.

Language: Английский

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Comparative Studies of Regeneration and Single Batch Design for the Properties of Basic Blue-41 Removal Using Porous Clay and Porous Acid-Activated Heterostructures

Water, Journal Year: 2024, Volume and Issue: 17(1), P. 2 - 2

Published: Dec. 24, 2024

In this investigation, the parent clay mineral montmorillonite (Mnt) was acid activated using sulfuric (H2SO4) at a specific mass of to 0.2 (A-Mnt) prior preparation porous heterostructure precursor. The derived acid-activated (PACH) exhibited properties different from those conventional one (PCH). synthesized materials were characterized physiochemical techniques, such as X-ray fluorescence (XRF), powder diffraction (XRD), thermogravimetric analysis (TA), 29Si MAS-NMR, nitrogen adsorption–desorption, and acidity cyclohexylamine (CHA) probe molecule. PACH had surface area 890 m2/g an 0.56 mmol protons/g. An evaluation PCH conducted assess their effectiveness in removing basic blue 41 (BB-41) aqueous solutions. removal process analyzed based on initial concentration pH BB-41 solution, amount solid used, employing batch approach. efficiency found be greater higher values, specifically between six nine. Using Langmuir model, maximal capabilities studied determined 274 300 mg/g. According results regeneration tests, could still employed after seven cycles with 25% loss 50% for materials. Utilizing model equations balance, single-stage design suggested estimate required masses remove percentages starting 200 mg/L.

Language: Английский

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From Local Earth to Modern Structures: A Critical Review of 3D Printed Cement Composites for Sustainable and Efficient Construction

Journal of Building Engineering, Journal Year: 2024, Volume and Issue: 100, P. 111638 - 111638

Published: Dec. 30, 2024

Language: Английский

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