jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Muhammad Salman | Shahid Atiq
Source: Materials Advances (article, 2025-12-10)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Optimization of lead-free BiFeO <sub>3</sub> perovskite solar cells for efficient solar-energy conversion in futuristic green technologies The adverse effects of global warming and our dependence on hazardous energy sources, like coal and petroleum, have shifted focus toward solar energy, a sustainable and clean solution. Perovskite (structure) ; Focus (optics) ; Solar energy ; Sustainable energy ; Energy conversion efficiency ; Energy transformation ; Coal ; Global warming Multiferroics and related materials ; Perovskite Materials and Applications ; Chemical and Physical Properties of Materials
Authors: Katarzyna Bizon | Dominika Boroń | Bolesław Tabiś
Source: Membranes (article, 2025-10-02)
Field: Chemistry — Inorganic Chemistry

Assessment and Discussion of the Steady-State Determination in Zeolite Composite Membranes for Multi-Component Diffusion A versatile, clear, and accurate method for determining the steady states of multi-component diffusion through composite membranes is presented in this study. This method can be used for simulating and designing membranes with any support orientation with respect to the zeolite film. In the mathematical model of the membrane, it was assumed that mass transport in the zeolite layer occurs by surface diffusion in accordance with the generalized Maxwell-Stefan model. Diffusion in the macroporous support was described by the dusty gas model (DGM). An alternative model of diffusion in the zeolite was proposed to the universally accepted model, which uses a matrix of thermodynamic factors <b>Γ</b>. Thus, the difficulty of analytically determining this matrix for more complex adsorption equilibria was eliminated. This article is dedicated to methodological and cognitive aspects. The practical features of the method are illustrated using two gas mixtures as examples, namely {H<sub>2</sub>, CO<sub>2</sub>} and {H<sub>2</sub>, <i>n</i>-C<sub>4</sub>H<sub>10</sub>}. The roles of zeolite and support in the separation of these mixtures are discussed. It was demonstrated under what circumstances the presence of the support can be neglected in the steady-state analysis of the membrane. The effect of the alternative application of the dusty gas model or viscous flow only in the microporous support was discussed. Zeolite ; Microporous material ; Diffusion ; Membrane ; Adsorption ; Matrix (chemical analysis) ; Composite number Zeolite Catalysis and Synthesis
Authors: Xiaojing Chen | Jia Li | Chen Zhao | Wen Zhou | Yang Jin | Qingjun Liu | Wenshuai Jiang
Source: RSC Advances (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Ion-modulated graphene oxide and GO@MXene hydrogels: enhanced adsorption performance and stability for methylene blue removal Ion cross-linking is often used to prepare graphene hydrogels, but the effects of different ion introductions on the properties of graphene hydrogels need to be further explored. In this study, graphene oxide (GO) and GO@MXene non-spherical hydrogels were prepared by introducing different ions, and their adsorption effects on methylene blue (MB) were discussed to determine their feasibility in water treatment. The adsorption efficiencies were significantly variable because the introduction of different ions had different effects on the internal structure and molding process of the hydrogels. The GO and GO@MXene hydrogels crosslinked with Ca<sup>2+</sup> demonstrated superior MB adsorption performance compared to those prepared with K<sup>+</sup> and Al<sup>3+</sup>, achieving 85.2% and 85.8% MB removal efficiencies within 9 hours, respectively. Interestingly, the morphology of the hydrogel can be changed by adjusting the drop height, which in turn affects the MB adsorption. The results showed that hydrogels had faster MB removal by preparing them from a higher height (3.5 cm). The results demonstrated that hydrogels prepared from a higher droplet fall height (3.5 cm) exhibited accelerated MB removal, with a 10-20% enhancement in removal efficiency. In addition, the effects of pH and contact time on the adsorption performance of the hydrogels were investigated. The results showed that the best removal effect was achieved under neutral conditions, and the adsorption process was consistent with the pseudo-quadratic kinetic model (<i>R</i> <sup>2</sup> > 0.97). In addition, we found that the introduction of MXene enhanced the water stability of the hydrogels, which increased with the metal ion valence number. Furthermore, our study demonstrated that Ca<sup>2+</sup>-crosslinked GO and GO@MXene hydrogels exhibit excellent selective adsorption of cationic dyes, achieving MB removal efficiencies of 96.6% and 98.3% in mixed dye systems, respectively. This study not only confirms that the introduction of ions can affect the properties of hydrogels by modulating their morphology, but also provides potential candidates for MB adsorption. Graphene ; Self-healing hydrogels ; Methylene blue ; Adsorption ; Oxide ; Ion ; Materials science ; Chemical engineering ; Nanotechnology ; Chemistry ; Polymer chemistry ; Organic chemistry ; Photocatalysis Graphene research and applications ; Graphene and Nanomaterials Applications ; Carbon and Quantum Dots Applications
Authors: C. Gozdecki | M. Kociszewski | Krzysztof Moraczewski | Tomasz Karasiewicz | Małgorzata Łazarska | Magdalena Stepczyńska
Source: Polymers (article, 2025-06-24)
Field: Materials Science — Polymers and Plastics

Green Composite Based on a Polymer Mixture Containing Biopolymer and Waste Coffee Husks This study presents the results of investigations into the properties of a composite made from the commercial biopolymer with varying concentrations of ground coffee husks (CH) at 10, 30, and 50 wt%. Thermal, thermomechanical, physical, and mechanical properties were determined for the composites. Results indicate that the inclusion of CH into the polymer matrix significantly enhances the thermomechanical properties of the obtained composites, particularly in terms of storage modulus at 30 °C. The addition of coffee filler did not alter the characteristic thermal curves. Still, it reduced the thermal resistance of the composites, lowering the degradation temperature by approximately 40 °C compared to the pure polymer. Furthermore, the incorporation of CH introduced an additional stage of mass loss on the thermogravimetric curves, associated with the thermal decomposition of CH. The physico-mechanical properties of the composite depend on the content of the filler. Increasing the coffee content increases the dynamics of water absorption by the composite. It also increases the composite's stiffness while reducing its tensile and flexural strength. The obtained results suggest that biopolymer-based composites filled with ground CH can be effectively used for manufacturing biodegradable products, with the moisture diffusion behavior indicating susceptibility to degradation that is modulated by the CH content. Biopolymer ; Husk ; Composite number ; Materials science ; Polymer ; Polymer science ; Composite material ; Chemical engineering ; Pulp and paper industry ; Botany ; Engineering Natural Fiber Reinforced Composites
Authors: Sumeng Hu | Yongcong Wu | Qi Mei | Chang Liu | Xiaoxing Zhang | Yunjian Wu
Source: AIP Advances (article, 2025-07-01)
Field: Materials Science — Materials Chemistry

Properties of carbon nanotube and graphene reinforced silicone rubber composites based on molecular dynamics simulation Silicone rubber (SIR) is extensively employed in electronic packaging, medical devices, and aerospace engineering owing to its wide operating temperature range (−60 to 250 °C), exceptional chemical inertness, and intrinsic flexibility. Nevertheless, its inherently insulating nature (conductivity &amp;lt;10−10 S/m) and subpar mechanical performance severely restrict its applicability in advanced technologies, such as flexible electronics and electromagnetic shielding. This investigation systematically elucidates the reinforcement mechanisms of carbon nanotube (CNT) and graphene (GNS) nanofillers on the thermomechanical properties and electrical conductivity of SIR composites through molecular dynamics simulations. Multi-scale composite models with varying nanofiller loadings (5–20 wt. %) were constructed using molecular dynamics simulations software, followed by comprehensive property simulations. Findings reveal that 15 wt. % CNT incorporation enhances elastic and shear moduli by 148.6% and 191.7%, respectively, compared to pristine SIR, while GNS demonstrates superior electrical percolation behavior with conductivity reaching 328.96 S/m at 20 wt. % loading. These computational insights establish theoretical foundations for designing high-performance elastomeric composites in next-generation flexible electronics and aerospace applications. Materials science ; Graphene ; Carbon nanotube ; Composite material ; Silicone rubber ; Elastomer ; Molecular dynamics ; Electronics ; Percolation (cognitive psychology) ; Percolation threshold ; Nanocomposite ; Flexible electronics ; Composite number ; Nanotechnology ; Electrical resistivity and conductivity ; Electrical engineering Carbon Nanotubes in Composites ; Advanced Sensor and Energy Harvesting Materials ; Dielectric materials and actuators
Authors: Filomena Martins | Mouheb Chebbi | Céline Monsanglant-Louvet | B. Marcillaud | A. Roynette
Source: Separations (article, 2025-05-14)
Field: Materials Science — Materials Chemistry

Simulation of Water Vapor Sorption Profiles on Activated Carbons in the Context of the Nuclear Industry Activated carbons (ACs) are employed in the nuclear industry to mitigate the emission of potential radioactive iodine species. Their retention performances towards iodine are mainly dependent on the relative humidity due to the competitive effect induced by adsorbed water molecules. Thus, this work will focus on the prediction of AC behavior toward the capture of water vapor to better assess the poisoning effect on radiotoxic iodine removal. For the first time, H2O breakthrough curves (BTCs) on nuclear grade ACs are predicted through a specific methodology based on the combination of transport phenomena with adsorption kinetics and equilibrium. Three ACs, similar to those deployed in the nuclear context, are considered within the present study. Our model is based on the Linear Driving Force Model (LDF), governed by an intraparticle diffusion mechanism, notably surface and Knudsen diffusions. In addition, the type V isotherms obtained for H2O and the investigated carbon supports were described through the Klotz equation, taking into account the formation and progressive growth of H2O clusters within the internal porosity. This methodology allowed us to successfully simulate the H2O adsorption by a non-impregnated AC, where only physisorption phenomena are involved. In addition, promising results were highlighted when extrapolating to the two other impregnated ACs (AC 5KI and AC Nuclear). Sorption ; Context (archaeology) ; Nuclear industry ; Water vapor ; Chemical engineering ; Chemistry ; Business ; Activated carbon ; Environmental chemistry ; Environmental science ; Organic chemistry ; Waste management ; Engineering ; Adsorption ; Nuclear engineering ; Biology Covalent Organic Framework Applications ; Radioactive element chemistry and processing ; Carbon Dioxide Capture Technologies
Authors: Donghwan Lim | Kwanhoon Kim | Jin Hong | Sung Woon
Source: Polymers (article, 2025-06-27)
Field: Materials Science — Polymers and Plastics

Modeling and Experimental Validation of Gradient Cell Density in PMMA Microcellular Foaming Induced by One-Sided Heating Traditionally, the microcellular foaming process has aimed to generate uniform cell structures by applying heat uniformly to all surfaces of a polymer. Homogeneous cell distribution is known to enhance the mechanical properties and durability of the final product. However, the ability to engineer a gradient in cell density offers potential advantages for specific functional applications, such as improved sound absorption and thermal insulation. In this study, a controlled thermal gradient was introduced by heating only one side of a fully CO<sub>2</sub>-saturated poly(methyl methacrylate) (PMMA) specimen. This approach allowed for the formation of a cell density gradient across the sample thickness. The entire process was conducted using a solid-state batch foaming technique, commonly referred to as the microcellular foaming process. A one-sided heating strategy successfully induced a spatial variation in cell morphology. Furthermore, a coalescence function was developed to account for cell merging behavior, enabling the construction of a predictive model for local cell density. The proposed model accurately captured the evolution of cell density gradients under asymmetric thermal conditions and was validated through experimental observations, demonstrating its potential for precise control over foam structure in saturated PMMA systems. Materials science ; Coalescence (physics) ; Temperature gradient ; Composite material ; Thermal ; Polymer ; Thermodynamics Polymer Foaming and Composites ; Injection Molding Process and Properties ; Phase Equilibria and Thermodynamics
Authors: Sherif Hegazy | Konsta Saaranen | Tao Hu | Sari Tuomikoski | Ulla Lassi | Varsha Srivastava
Source: RSC Advances (article, 2025-01-01)
Field: Chemistry — Inorganic Chemistry

Impact of carbon content on the adsorptive performance of Zr-MOF composites for diclofenac sodium removal Efficient removal of pharmaceutical pollutants such as diclofenac sodium (DCF) from water is essential for reducing environmental contamination. This study explores the effect of biomass-derived carbon content on UiO-66-NH<sub>2</sub>-based Zr-MOF composites for DCF removal, using a simple one-pot synthesis. The work introduces a sustainable and low-cost strategy by valorizing industrial waste wood into functional carbon. Structural and surface characterization (XRD, SEM, TEM, FTIR, and XPS) confirmed successful integration of carbon into the MOF framework. Adsorption experiments revealed that composites with 10-20% carbon content offered the best performance, with Zr-MOF@C-10% achieving the highest adsorption capacity (<i>q</i> <sub>m</sub> = 385 mg g<sup>-1</sup>), particularly at DCF concentrations exceeding 300 mg L<sup>-1</sup>. Although moderate carbon addition enhanced microporosity and maintained relatively high surface area, higher carbon loading (40-60 wt%) led to reduced surface area and possible pore blockage, limiting adsorption efficiency. The adsorption mechanism involves electrostatic interactions, hydrogen bonding, and π-π stacking, reflecting the synergistic contribution of surface functional groups and pore structure. These findings demonstrate the potential of biomass-derived Zr-MOF@C composites as effective and sustainable adsorbents for pharmaceutical removal from water. Adsorption ; Diclofenac Sodium ; Carbon fibers ; Limiting ; Specific surface area ; Porosity ; Pollutant Metal-Organic Frameworks: Synthesis and Applications ; Adsorption and biosorption for pollutant removal ; Covalent Organic Framework Applications
Authors: Mangesh Bhendale | Jayant K. Singh | Alessio Zaccone
Source: The Journal of Chemical Physics (article, 2025-10-08)
Field: Materials Science — Materials Chemistry

Shear-induced diffusivity in supercooled liquids The Taylor-Aris theory of shear diffusion predicts that the effective diffusivity of a tracer molecule in a sheared liquid is enhanced by a term quadratic in the shear rate. In sheared supercooled liquids, instead, the observed enhancement is linear in the shear rate. This is a fundamental observation for the physics of nonequilibrium liquids. Here, we derive a formula for the effective molecular diffusivity in supercooled liquids under shear flow based on the underlying Smoluchowski equation with shear (Smoluchowski diffusion-convection equation) with an energy barrier due to the crowded energy landscape. The obtained formula recovers the effective diffusivity with a correction term linear in the shear rate, in reasonable agreement with results from numerical simulations of different liquids as well as with earlier experimental results on shear melting of colloidal glass. The theory predictions are compared with molecular simulations of supercooled water and supercooled Lennard-Jones liquids. The comparison suggests that the predicted enhancement of diffusivity is inversely proportional to temperature and directly proportional to the zero shear viscosity. Thermal diffusivity ; Supercooling ; Shear (geology) ; Non-equilibrium thermodynamics ; Shear flow ; Quadratic equation ; Shear rate ; Simple shear Material Dynamics and Properties ; Theoretical and Computational Physics ; nanoparticles nucleation surface interactions
Authors: Jianhua Wang | Fawei Wang | Wen Xu | Yankang Zhang | Jiapeng Wang | Yucun Liu
Source: Crystals (article, 2025-01-29)
Field: Materials Science — Materials Chemistry

Mathematical Modeling to Predict the Formation of Micrometer-Scale Crystals Using Reverse Anti-Solvent Crystallization The reverse addition process in anti-solvent crystallization is safer and more efficient than sieving when dealing with energetic compounds. A new mathematical model has been developed to understand the crystal size mechanism during the reverse addition of solvent in a binary system. This model incorporates droplet dynamics, distribution moments, and mass balance constraints. It can be used to predict the appropriate crystal size for designing explosive recipes with a desired particle size distribution to maximize energy output. The model was validated by conducting reverse-addition crystallization of sodium chloride in a deionized water/ethanol binary system at temperatures ranging from 10 to 50 degrees Celsius. The predicted results closely matched the experimental findings, which were confirmed using a Laser Particle Size Analyzer and Electron Microscope Scanning. Crystallization ; Micrometer ; Solvent ; Materials science ; Scale (ratio) ; Chemical engineering ; Chemistry ; Organic chemistry ; Optics ; Physics ; Engineering Crystallization and Solubility Studies ; Calcium Carbonate Crystallization and Inhibition ; nanoparticles nucleation surface interactions
Authors: Shengda Wang | Manuel Gößwein | Gabriele Tullii | Camilla Marzuoli | Maria Rosa Antognazza | Alessio Gagliardi
Source: Advanced Materials Interfaces (article, 2025-10-13)
Field: Materials Science — Polymers and Plastics

A Kinetic Monte Carlo Model to Understand Limiting Regimes of Photocurrent and Interfacial Charge Transfer in Organic Semiconductor–Electrolyte Interfaces Abstract Organic semiconductor–electrolyte interfaces enable a wide range of applications, spanning photoelectrochemistry, energy conversion, and bioelectronics. Predictive modeling of the complex interplay among light‐charge conversion, charge transport, and redox reaction kinetics is essential for advancing specific applications, but an in‐depth understanding of the polymer/water interfaces (PWIs) under optical excitation remains incomplete. This work presents a multiphysics kinetic Monte Carlo simulation to quantitatively reproduce the photoelectrochemical behavior of a prototypical PWI between poly(3‐hexylthiophene) (P3HT) and phosphate‐buffered saline. The simulation model enables nanometer‐scale resolution of space‐charge regions and cross‐interface electron‐solute interactions. The study reveals that the electrochemical current can be limited by the transport of minority charge carriers in the organic electrode when light is absorbed from the opposite side of the PWI; moreover, it can be further limited by the inverted Marcus region in the P3HT/O 2 system. Overall, results demonstrate that Marcus‐Gerischer theory is inadequate for describing the current‐potential curves, necessitating the particle‐based simulations with molecular Marcus theory. By bridging microscopic kinetics with device‐level performance, this work deepens the mechanistic understanding of interfacial charge transfer and current flow across the PWI, providing valuable design principles for next‐generation biohybrid devices. Kinetic Monte Carlo ; Multiphysics ; Monte Carlo method ; Photocurrent ; Charge (physics) ; Work (physics) ; Kinetic energy ; Kinetics ; Marcus theory Conducting polymers and applications ; Advanced Memory and Neural Computing ; Organic Electronics and Photovoltaics
Authors: Alireza Habibzadeh | Mertol Gökelma
Source: Journal of Alloys and Compounds (article, 2025-08-29)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A critical analysis of pulverization mechanism during hydrogen decrepitation of end-of-life NdFeB magnets Neodymium magnet ; Magnet ; Materials science ; Metallurgy ; Hydrogen ; Chemistry ; Mechanical engineering ; Engineering Magnetic Properties of Alloys ; Hydrogen Storage and Materials ; Magnetic and transport properties of perovskites and related materials
Authors: Cheng Bi | Mingyang Yang | Yang Xu | Ke Yun | Yuan Lu | Ying Zhang | Jie Zheng | Mu Du
Source: Gels (article, 2025-03-06)
Field: Chemistry — Spectroscopy

Improved Prediction of Elastic Modulus for Carbon-Based Aerogels Using Power-Scaling Model The mechanical stability of carbon aerogels, particularly their thermal insulation performance, is closely linked to their elastic modulus. This property plays a crucial role in determining the material's overall mechanical stability. The objective of this study is to enhance the accuracy of elastic modulus predictions for carbon aerogels using a power-scaling model. By setting the prefactor of the Gibson and Ashby equation to 1.0, accurate predictions of the elastic modulus can be achieved if the correct scaling exponent is determined. Twelve sets of experimental data were used to fit the power-scaling model, revealing that the scaling exponent for the elastic modulus of carbon aerogels typically falls between 2.2 and 3.0. This range is narrower than the 2.0 to 4.0 range reported in the literature, with a median value of 2.6 providing reliable predictions. Additionally, a relationship between the solid thermal conductivity and the elastic modulus of carbon aerogels was established using a thermal conduction model. The study also examined the elastic modulus of carbon nanotube and graphene aerogels-both allotropes of carbon aerogel. By fitting experimental data into the power-scaling model, the scaling exponents for carbon nanotube aerogels and graphene aerogels were found to range from 2.7 to 3.5 and 2.7 to 3.7, respectively. Median exponent values of 3.1 and 3.2 were identified as optimal for predicting the elastic moduli of carbon nanotube and graphene aerogels. Materials science ; Scaling ; Elastic modulus ; Composite material ; Power (physics) ; Modulus ; Carbon fibers ; Bulk modulus ; Thermodynamics ; Physics ; Mathematics ; Geometry ; Composite number Aerogels and thermal insulation ; Polymer composites and self-healing ; Supercapacitor Materials and Fabrication