jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Raphael M. Tromer | Isaac M. Félix | Georges Daniel Amvame Nze | Fábio Lúcio Lópes de Mendonça | Marcelo Lopes Pereira
Source: Scientific Reports (article, 2025-11-17)
Field: Materials Science — Materials Chemistry

First-principles investigation of thermoelectric transport in the two-dimensional Sn4Sb8 monolayer Thermoelectric materials play a crucial role in energy conversion technologies by enabling the direct transformation of heat into electricity, offering a promising route for sustainable energy harvesting. This study investigates the thermoelectric properties of the two-dimensional $$\hbox {Sn}_4$$ $$\hbox {Sb}_8$$ monolayer using first-principles calculations within the density functional theory (DFT) framework, combined with Boltzmann transport theory. We systematically compute the electrical conductivity, Seebeck coefficient, and electronic contribution to thermal conductivity using the BoltzTraP code. At the same time, the relaxation time is determined via an Arrhenius approach, enabling the estimation of absolute transport coefficients. The lattice thermal conductivity is also obtained through a semi-empirical method that accounts for phonon contributions. The thermoelectric figure of merit (ZT) is evaluated across various chemical potentials and temperatures, revealing strong anisotropy between the x and y transport directions. At room temperature ( $$T = 300$$ K), the maximum ZT values reach 0.5 for electrons and 0.35 for holes. As the temperature increases, the thermoelectric efficiency improves, with the highest ZT reaching 0.81 for electrons along the x direction at $$T = 900$$ K. At the same time, hole transport becomes nearly isotropic with $$ZT = 0.72$$ in both directions. These results establish $$\hbox {Sn}_4$$ $$\hbox {Sb}_8$$ as a strong candidate for thermoelectric applications, demonstrating significant efficiency from ambient to high temperatures. The material’s favorable transport properties and high ZT values make it an excellent prospect for energy conversion technologies. Future research should focus on experimental validation and potential optimizations through strain engineering and doping strategies to enhance performance. Thermoelectric effect ; Thermal conductivity ; Thermoelectric materials ; Anisotropy ; Boltzmann equation ; Isotropy ; Phonon ; Seebeck coefficient ; Energy transformation Advanced Thermoelectric Materials and Devices ; Thermal properties of materials ; Topological Materials and Phenomena
Authors: Zulfiqar Khalil | Žydrūnas Kavaliauskas
Source: Materials (article, 2025-06-02)
Field: Materials Science — Materials Chemistry

The Formation of Metal Hydrides on the Surface of Spherical Structures and the Numerical Evaluation of the Hydrogenation Process Hydrogen possesses distinctive characteristics that position it as a potential energy carrier to substitute fossil fuels. Nonetheless, there is still an essential need to create secure and effective storage solutions prior to its broad application. The use of hydride-forming metals (HFMs) for hydrogen storage is a method that has been researched thoroughly over the past several decades. This study investigates the structural and chemical modifications in titanium (Ti) and zirconium (Zr) thin coatings over aluminum hydroxide (AlO<sub>3</sub>) granules before and after hydrogenation. The materials were subjected to hydrogenation at 400 °C and 5 atm of hydrogen pressure for 2 h, with a hydrogen flow rate of 0.8 L/min. The SEM analysis revealed significant morphological changes, including surface roughening, a grain boundary separation, and microcrack formations, indicating the formation of metal hydrides. The EDS analysis showed a reduction in Ti and Zr contents post-hydrogenation, likely due to the formation of hydrides. The presence of hydride phases, with shifts in diffraction peaks indicating structural modifications due to hydrogen absorption, is confirmed by the XRD analysis. The FTIR analysis revealed dihydroxylation, with the removal of surface hydroxyl groups and the formation of new metal-hydride bonds, further corroborating the structural changes. The formation of metal hydrides was confirmed by the emergence of new peaks within the 1100-1200 cm<sup>-1</sup> range, suggesting the incorporation of hydrogen. Mathematical modeling based on the experimental parameters was conducted to assess the hydride formation and the rate of hydrogen penetration. The hydride conversion rate for Ti- and Zr-coated AlO<sub>3</sub> granules was determined to be 3.5% and 1.6%, respectively. While, the hydrogen penetration depth for Ti- and Zr-coated AlO<sub>3</sub> granules over a time of 2 h was found to be 1200 nm and 850 nm approximately. The findings had a good agreement with the experimental results. These results highlight the impact of hydrogenation on the microstructure and chemical composition of Ti- and Zr-coated AlO<sub>3</sub>, shedding light on potential applications in hydrogen storage and related fields. Materials science ; Metal ; Process (computing) ; Surface (topology) ; Chemical engineering ; Metallurgy ; Composite material ; Geometry ; Engineering ; Computer science ; Mathematics Hydrogen Storage and Materials ; Hybrid Renewable Energy Systems ; Ammonia Synthesis and Nitrogen Reduction
Authors: Jan Pyschik | Katharina M. Ebeling | Georgia Ioanna Prokopou | Michael J. Rix | J. Raphael Seidenberg | M Kleiner | Matthias Leitl | Alexander Mitsos | Dominik Bongartz
Source: Electrochemical Science Advances (article, 2025-02-09)
Field: Materials Science — Materials Chemistry

eCherry: A Modelica Library for Modular Dynamic Modelling of Electrochemical Reactors ABSTRACT Electrochemical reactors offer promising pathways for defossilizing the chemical industry. To understand the operation as well as to evaluate and optimise their performance and efficiency, modelling presents a crucial tool. Currently, no comprehensive open‐source library for dynamic modelling of electrochemical reactors exists, and instead modelling efforts are typically specific to individual applications and lack reusability and accessibility. To address this gap, we introduce eCherry , an open‐source Modelica library designed for fast and flexible model building of various electrochemical applications. eCherry supports dynamic modelling of multiple electrochemical reactions and experimental setups and enables integration into aggregated system models. It features modular and replaceable components, facilitating model customisation without extensive coding. Additionally, eCherry supports basic spatial discretisation using the finite volume approach and can be integrated with other open‐source libraries into larger system models for enhanced functionality. This paper details the structure of eCherry, key equations, and how they combine to models, and illustrates its application via examples demonstrating its versatility. Modelica ; Modular design ; Computer science ; Electrochemistry ; Process engineering ; Engineering ; Chemistry ; Programming language Advancements in Solid Oxide Fuel Cells ; Modeling and Simulation Systems ; Carbon Dioxide Capture Technologies
Authors: J. Ahn | Byung Ha Park | Hyoung Kyu Cho
Source: International Journal of Energy Research (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Efficient Numerical Modeling and Parametric Analysis of Solid Oxide Electrolysis Cells and Stacks for Nuclear Hydrogen Production This study presents a numerical modeling approach for analyzing the electrochemical and thermal–hydraulic characteristics of solid oxide electrolysis (SOE) cells and stacks for hydrogen production. A semilumped parameter‐based simulation code was developed and validated using experimental data and literature references. The model accounts for electrochemical reactions, species transport, and thermal energy transfer within the SOE system, enabling a comprehensive parametric analysis. Key operating parameters, including flow rates, geometric configurations, and material properties, were systematically investigated to assess their impact on performance. The results provide insights into optimizing the design and operation of SOE stacks, particularly for integration with high‐temperature heat sources such as nuclear reactors. The findings contribute to the advancement of efficient hydrogen production systems by offering guidelines for parameter selection and system optimization. Hydrogen production ; High-temperature electrolysis ; Electrolysis ; Parametric statistics ; Hydrogen ; Thermal ; Electrochemistry ; Heat transfer ; Parametric model Advancements in Solid Oxide Fuel Cells ; Nuclear Materials and Properties ; Chemical Looping and Thermochemical Processes
Authors: Shivam Sharma | Vipin Richhariya | Diana Pinho | Óscar Carvalho | F.S. Silva | Ashis Tripathy | Nuno Dourado | Susana O. Catarino
Source: Advanced Theory and Simulations (article, 2025-11-08)
Field: Materials Science — Surfaces, Coatings and Films

Capillary Dynamics Analysis of Millimetric Tubes for Anti‐Slip Surfaces: A Phase‐Field Based Finite Element Approach and Experimental Validation Abstract The entrance and viscous flow zones of capillary dynamics are critical in anti‐slip surfaces. Here we propose the numerical modelling of capillary filling, based on the phase‐field method, incorporating dynamic contact angle and wetted wall boundary conditions. The entrance and inertial effects of single‐phase water rising naturally in a millimeter‐sized vertical cylinder are demonstrated. The numerical approach is validated through experimental capillary assays of polyethylene oxide (PEO) bulk modified polydimethylsiloxane (PDMS). The study examines the effect of the cylinder radius, height and water‐surface contact angles. The results show: 1) The meniscus creation by reorientation of the fluid surface due to entrance effect, not observed in real‐world scenarios; 2) the viscous‐inertial or crossover stage with and relations; and 3) the impact of various wetting potentials of the liquid on the capillary rise dynamics. The results show that the radius influences the rising time ( t ) and h – t curve, whereas, the conduit height is directly proportional to the filling time, with negligible effect on the curve. Moreover, the liquid wetting potential does not affect the rising time or the characteristic curve. The retrieved flow parameters can be useful in developing slip‐resistance surfaces for usage in harsh situations, like icy surfaces. Capillary action ; Wetting ; Cylinder ; Flow (mathematics) ; Capillary pressure ; Polydimethylsiloxane ; Contact angle ; Finite element method ; RADIUS Surface Modification and Superhydrophobicity ; Fluid Dynamics and Thin Films ; Heat Transfer and Boiling Studies
Authors: Pradip Madhukar Nandanwar
Source: Indian Journal of Chemistry (article, 2025-02-20)
Field: Chemistry — Analytical Chemistry

Chitosan augmented activated charcoal for adsorption of reactive red 21 dye from solution phase Polymers have been proven to be an interesting class of adsorbents applied in water treatment. Biopolymers are of special interest due to their unique properties such as biocompatibility, biodegradability, and reusability. This work reports a composite formed by a chitosan biopolymer and activated charcoal using sodium citrate as a crosslinking agent. The chitosan–citrate-activated charcoal composite (CAC) was characterized using FT–IR, SEM, EDAX, XRD, TGA–DTA and BET surface area analysis. The material was found to be microporous in nature with a surface area of 165.83 m2/g that led to high adsorption capacities toward the targeted pollutant. In an aqueous phase, the dye adsorption studies were carried out with reactive 21 (R-21) dye. Under optimum solution conditions, maximum Reactive Red (R-21) dye removal capacity was found to be 40.12 mg g−1. Intrinsic microporosity of CAC resulted in an enhanced capture capacity for Reactive Red (R-21) dye. Material sustainability studies were carried out to evaluate various sustainability parameters. Chitosan ; Activated charcoal ; Adsorption ; Charcoal ; Phase (matter) ; Activated carbon ; Chemical engineering ; Chemistry ; Chromatography ; Materials science ; Organic chemistry ; Engineering Dye analysis and toxicity ; Adsorption and biosorption for pollutant removal
Authors: Cardona Lenis, Daniel | Osorio Castillo, Juan Carlos
Source: Univalle Digital Repository (University of Valle) (article, 2025-01-01)
Field: Materials Science — Biomaterials

Aprovechamiento de subproductos de mango (Mangifera Indica L.), guayaba (Psidium guajava), piña (Ananas Comosus) y aguacate (Persea Americana Mill), mediante el uso de tecnologías verdes, para incorporación en alimentos funcionales, una revisión La creciente generación de residuos agroindustriales derivados del procesamiento de frutas, representa un desafío ambiental y una oportunidad estratégica para el desarrollo de soluciones sostenibles en el ámbito alimentario. La presente investigación aborda la valorización de subproductos de mango, guayaba, piña y aguacate, mediante el uso de tecnologías verdes, con el objetivo de recuperar compuestos bioactivos y nutrientes de interés para su incorporación en alimentos funcionales. Se evaluó el potencial de subproductos como cáscaras y semillas de mango, aguacate y guayaba, así como el corazón y corona de piña, caracterizadas por su alto contenido de fibra dietaría, antioxidantes naturales, compuestos fenólicos y otros nutrientes. La investigación se centró en la aplicación de tecnologías verdes como la extracción asistida por ultrasonido (EAU), la ventana de refractancia (VR) y el secado solar, optimizando la recuperación de compuestos bioactivos y reduciendo simultáneamente el impacto ambiental ocasionado por los procesos tradicionales. Los resultados respaldan el potencial de estas tecnologías para transformar residuos orgánicos en ingredientes funcionales, aportando beneficios tanto desde el punto de vista nutricional como ambiental. Asimismo, se destaca el papel de estas tecnologías en la adopción de modelos de economía circular, al fomentar el reaprovechamiento de recursos y la reducción de desechos en la cadena agroalimentaria Population ; Environmental pollution ; Context (archaeology) Nanocomposite Films for Food Packaging ; Pineapple and bromelain studies ; Agricultural and Food Sciences
Authors: Sukarni Sukarni
Source: Materials research proceedings (article, 2025-04-17)
Field: Materials Science — Materials Chemistry

The TiO2 catalytic combustion of microalgae spirulina platensis-synthetic waste blend: Thermal characteristics, kinetic and thermodynamic investigation Abstract. This paper evaluates the catalytic impact of TiO2 addition on the combustion behavior of the microalgae Spirulina platensis (SP) and synthetic waste (SW) blend using a thermogravimetric analyzer. The blend ratio of 30SP/70SW, 50SP/50SW, and 70SP/30SW (wt,%) with 5%TiO2 were used for each experiment. The results show that the blended fuels with and without 5%TiO2 decomposed in three stages, with the main combustion reaction taking place in the second stage. Assessment of the second stage revealed that the decomposition could be divided into two zones. Zone I started at 166-191 oC and finished at around 360-395 oC. Zone II started at the end temperature of Zone I and finished at around 490-507 oC. The presence of 5% TiO2 forced the mass loss rate of the samples in Zone II toward a higher rate, except for the 30SP/70SW. The kinetic evaluation performed by using the Coats-Redfern method was implemented on the six selected models, i.e., three diffusion models (parabolic law (D1), valensi equation (D2), Ginstling-Broushtein equation (D3)), two-phase interfacial reaction model (shrinkage geometrical column (S1) and shrinkage geometrical spherical (S2)) and power-law model (P). The results showed that 5% of TiO2 in the samples significantly reduced the activation energies. Spirulina (dietary supplement) ; Combustion ; Kinetic energy ; Catalysis ; Materials science ; Thermal ; Chemical engineering ; Waste management ; Chemistry ; Thermodynamics ; Organic chemistry ; Physics Catalytic Processes in Materials Science
Authors: Jiang Yi | Manjith Bose | Jerome A. Cuenca | Daniel L. Creedon | James A. Belcourt | Christian D. van Engers | A. Nadarajah | K. Ganesan | Jeffrey C. McCallum | Kate Fox | Steven Prawer | David N. Jamieson | Alastair Stacey
Source: Diamond and Related Materials (article, 2025-11-03)
Field: Materials Science — Materials Chemistry

Enhanced boron doping for diamond growth in cylindrical CVD reactors using a Faraday cage We report on the use of 3D-printed titanium Faraday cages in a cylindrical resonant cavity CVD reactor for the growth of heavily boron-doped single-crystalline superconducting diamond. We show that the cage enhances boron doping uniformity and provides control of the doping efficiency and growth rate by varying the distance between the plasma and the diamond surface. Using finite element modelling, we demonstrate that the Faraday cage focuses the electric field at the top of the cage whilst also suppressing the electric field inside the cage, thereby pinning the plasma at a fixed height above the sample. This eliminates plasma “hot spots” at the edges of the sample and creates a more uniform plasma electron and hydrogen radical distribution over the sample, resulting in a more uniform boron incorporation. • Utilises 3D-printed Faraday cage for CVD heavily boron-doped diamond growth. • Controls the plasma to substrate surface distance by using the cage. • Enhanced boron doping uniformity and concentration with the cage. • Hydrogen plasma study of the CVD and cage geometry using finite element modelling. Faraday cage ; Diamond ; Boron ; Chemical vapor deposition ; Plasma ; Doping ; Substrate (aquarium) ; Electric field Diamond and Carbon-based Materials Research ; Physics of Superconductivity and Magnetism ; CO2 Sequestration and Geologic Interactions
Authors: Piotr Polanowski | Andrzej Sikorski
Source: Entropy (article, 2025-10-22)
Field: Materials Science — Materials Chemistry

Self-Diffusion in Two-Dimensional Colloidal Systems: A Computer Simulation Study The dynamics of dense colloidal systems are not fully understood. In the study of these types of systems, computer simulations based on the so-called hard sphere model play a significant role. In the presented work, we consider a system of hard spheres of the same size but different mobilities (molecules with high mobility correspond to solvent molecules, while molecules with reduced mobility are colloid particles) at varying concentrations. For this purpose, a two-dimensional lattice and an thermal model of such systems was designed. In order to determine the properties of such systems, a Monte Carlo computer simulation was used, employing the Dynamic Lattice Liquid (DLL) algorithm. Our main aim was to determine how the dynamic behavior of the system in the short time affects the long-time behavior. For this purpose, we investigated the cross-ratios of the diffusion coefficients in the short and long time of the considered system elements. It was found that the reduction in the solvent mobility with increasing concentration of colloidal particles in a short time leads to a very similar reduction in the mobility of the colloid particles in a long time, but we do not observe such behavior in the case of the solvent, i.e., there is a decrease in the value of the solvent diffusion coefficient in the long time with the change in the concentration of colloid particles, but it is difficult to connect it in a simple way with the decrease in the diffusion coefficient in the short time. Colloid ; Monte Carlo method ; Diffusion ; Lattice (music) ; Solvent ; Anomalous diffusion ; Colloidal particle ; SPHERES Material Dynamics and Properties ; Surfactants and Colloidal Systems ; Electrostatics and Colloid Interactions
Authors: Raúl Gimeno‐Ferrero | Manel Estruch-Blasco | Eloísa Pajuelo | Inmaculada Fernández | Maria Luisa García‐Martín | Manuel Pernía Leal
Source: Small Methods (article, 2025-11-19)
Field: Materials Science — Biomaterials

Amphiphile‐Assisted Synthesis of Ruthenium Nanoparticles for Controlled Release and Enhanced Antibacterial Activity A novel procedure for preparing Ruthenium nanoparticles (RuNPs) based on low-molecular-weight amphiphilic molecules and Ru(III) complexes as antibacterial agents with controlled release properties has been developed. Two hydrophobic Ru(III) complexes, Ru-TOA and Ru-Benza, analogs to the NAMI-A prodrug, are encapsulated within the core of the micelles formed through the self-assembly of these amphiphiles. The self-assembly of amphiphile I, which contains a double polar head, results in highly water-stable and monodispersed RuNPs incorporating both hydrophobic Ru complexes. These RuNPs exhibit hydrodynamic sizes ranging from 26.7 to 104.2 nm for NPs derived from Ru-TOA complex, and ≈10 nm for those derived from Ru-Benza. Compared to Ru(III) complexes, these RuNPs offer several advantages, including protection from aqueous degradation and enhanced bacterial uptake. Moreover, post-synthesis modification of the RuNPs with molecular staples based on polyethylene glycol chains of varying lengths enables controlled Ru release, reducing the burst effect. Interestingly, these RuNPs demonstrate excellent antibacterial activity, with minimum inhibitory concentration (MIC) values of 16 mg·L<sup>-1</sup> and minimum bactericidal concentration (MBC) values of 32 mg·L<sup>-1</sup> against a broad range of Gram-positive bacteria, including S. aureus, Staphylococus pseudintermedius, and Enterococcus faecalis, highlighting their potential efficacy against clinically relevant bacterial strains. Amphiphile ; Polyethylene glycol ; Ruthenium ; Antibacterial activity ; Controlled release ; Aqueous solution ; Nanoparticle ; Micelle ; Antibacterial agent Nanoparticle-Based Drug Delivery ; Metal complexes synthesis and properties ; Nanoplatforms for cancer theranostics