jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yanqiu Lü | Hao Deng | Liling Zhang | Yong Wang | Sui Zhang
Source: Advanced Science (article, 2025-04-17)
Field: Materials Science — Materials Chemistry

Shape‐Selective Molecular Separations Enabled by Rigid and Interconnected Confinements Engineered in Conjugated Microporous Polymer Membranes Separating molecules with similar sizes but different shapes is essential yet challenging. Here, conjugated microporous polymer (CMP) membranes with narrowly distributed network pores are prepared by diffusion-modulated electropolymerization. This approach precisely controls the monomer diffusion and coupling processes, regulating the crosslinking degree to prevent broad aggregate pores and microporous defects. By altering carbazole-based backbones, pore size and pore connectivity are adjusted. The rigid and interconnected confinements restrict molecular rotation and vibration, enforcing consistent shapes and orientations. This enables the separation of solute molecules (≈1000 g mol<sup>-1</sup>) with linear and bulky shapes, achieving separation factors of up to 134. When pore size is reduced to angstrom scale (≈5 Å), molecular shape significantly influences organic liquid transport. The CMP membranes demonstrate all-liquid phase separation of linear/branched alkane isomers (<100 g mol<sup>-1</sup>), enriching hexane to 63.35 mole% from equimolar isomer mixture and achieving permeance orders of magnitude higher than those of state-of-the-art membranes. Membrane ; Microporous material ; Materials science ; Permeance ; Polymer ; Monomer ; Diffusion ; Chemical engineering ; Molecule ; Conjugated system ; Porosity ; Carbazole ; Phase (matter) ; Chemical physics ; Polymer chemistry ; Chemistry ; Organic chemistry ; Thermodynamics ; Composite material Covalent Organic Framework Applications ; Membrane Separation and Gas Transport ; Nanopore and Nanochannel Transport Studies
Authors: I. V. Lunev | А. Н. Туранов | Mariya A. Klimovitskaya | Artur Galiullin | О. С. Зуева | Yuriy F. Zuev
Source: International Journal of Molecular Sciences (article, 2025-07-24)
Field: Chemistry — Organic Chemistry

The Relaxation Behavior of Water Confined in AOT-Based Reverse Micelles Under Temperature-Induced Clustering Relaxation behavior of water confined in reverse micelles under temperature-induced micelle clustering is undertaken using broadband dielectric spectroscopy in frequency range 1 Hz-20 GHz. All microemulsion systems with sufficiently noticeable micelle water pool (water/surfactant molar ratio <i>W</i> > 10) depict three relaxation processes, in low, high and microwave frequencies, anchoring with relaxation of shell (bound) water, orientation of surfactant anions at water-surfactant interface and relaxation of bulk water confined in reverse micelles. The analysis of dielectric relaxation processes in AOT-based w/o microemulsions under temperature induced clustering of reverse micelles were made according to structural information obtained in NMR and conductometry experiments. The "wait and switch" relaxation mechanism was applied for the explanation of results for water in the bound and bulk states under spatial limitation in reverse micelles. It was shown that surfactant layer predominantly influences the bound water. The properties of water close to AOT interface are determined by strong interactions between water and ionic AOT molecules, which perturb water H-bonding network. The decrease in micelle size causes a weakening of hydrogen bonds, deformation of its steric network and reduction in co-operative relaxation effects. Micelle ; Microemulsion ; Relaxation (psychology) ; Chemistry ; Chemical physics ; Bound water ; Pulmonary surfactant ; Hydrogen bond ; Chemical engineering ; Analytical Chemistry (journal) ; Materials science ; Molecule ; Aqueous solution ; Physical chemistry ; Chromatography ; Organic chemistry Surfactants and Colloidal Systems ; Spectroscopy and Quantum Chemical Studies ; Thermodynamic properties of mixtures
Authors: А. С. Семенов | Eric Langner | M. Hachemi | Salim Belouettar | Thomas Wallmersperger
Source: Acta Mechanica (article, 2025-05-27)
Field: Materials Science — Materials Chemistry

Modelling and simulation of the electro-chemo-thermo-mechanical behaviour of solid oxide fuel cells considering creep Abstract In order to improve the long-term reliability and durability of solid oxide fuel cells (SOFCs), high-resolution models that capture the most important phenomena are urgently required. In this study, a fully coupled electro-chemo-thermo-mechanical model is developed and applied for a planar SOFC aiming to determine the distribution of the current density, the mole fraction distribution of the gas species, the temperature field and the mechanical stresses. Effective material properties of an anode have been obtained by the finite element homogenisation of a representative volume element of porous multicomponent anode microstructure and are incorporated into the model. The study aims primarily to describe the creep of electrodes. The power-law-type Norton creep model with Hill equivalent stress is used for the modelling of anisotropic creep of SOFCs. A method for identifying the parameters of the orthotropic creep model for porous metal/ceramic anode is proposed, which is applied for the homogenisation of a real microstructure of Ni8YSZ and used for SOFC creep process simulations. Multivariant three-dimensional numerical simulations of SOFCs with co-flow and counter-flow configurations are performed, which reveal, for instance, the different relaxation rates of the SOFC components due to the creep behaviour. Creep ; Solid mechanics ; Materials science ; Oxide ; Fuel cells ; Solid oxide fuel cell ; Composite material ; Mechanics ; Mechanical engineering ; Thermodynamics ; Metallurgy ; Chemical engineering ; Engineering ; Chemistry ; Physics ; Physical chemistry Advancements in Solid Oxide Fuel Cells ; Electronic and Structural Properties of Oxides ; Catalysis and Oxidation Reactions
Authors: Bradly Baer | D. G. Walker
Source: Journal of Molecular Modeling (article, 2025-07-26)
Field: Materials Science — Materials Chemistry

Molecular dynamics simulations of thermal transport in metals using a two-temperature model We developed a module for LAMMPS that estimates thermal transport via the diffusion equation with a specified electron thermal conductivity. The electronic energy is transferred to/from the atomic system using velocity rescaling with appropriate momentum perturbation. The atomistic motion is governed by the NiU3-EAM potential. Thermal conductivity ; Molecular dynamics ; Electron ; Interfacial thermal resistance ; Phonon ; Thermal ; Thermal conduction ; Materials science ; Thermal resistance ; Chemical physics ; Condensed matter physics ; Chemistry ; Thermodynamics ; Physics ; Computational chemistry ; Quantum mechanics Thermal properties of materials ; Machine Learning in Materials Science ; Nuclear Materials and Properties
Authors: Kyung Bin Oh | Saerom Park | Ye Jin Kim | GyuWon Lee | Jeong Wook Jo | Jae Hun Kim | Ji Eun Kim | Gwangnam Kang | Sang Hyun Lee | Hyung Joo Kim | Yong‐Keun Choi
Source: Sustainability (article, 2025-05-07)
Field: Materials Science — Biomaterials

Mechanisms of Cu(II) Adsorption onto Biochars Derived from Fallen and Non-Fallen Maple Leaves The ability of biochars derived from fallen (F-BC) and non-fallen (NF-BC) maple leaves to adsorb Cu2+ ions from aqueous solutions was examined. Biochars were produced at pyrolysis temperatures of 350, 550, and 750 °C. Higher pyrolysis temperatures resulted in enhanced specific surface areas and promoted CaCO3 crystallization while limiting MgCO3 formation. The Cu2+ adsorption capacity depended on the biochar type and pyrolysis conditions. Although the Cu2+ adsorption efficiency of NF-BCs decreased with increasing pyrolysis temperature, F-BC550 exhibited a higher Cu2+ adsorption capacity than F-BC750. Additionally, the Cu2+ adsorption performance of both NF-BC350 and F-BC550 improved with increasing solution pH. Cu2+ adsorption onto NF-BC350 and F-BC550 followed the two-compartment first-order (involving fast and slow adsorption compartments) and Langmuir (meaning homogeneous monolayer adsorption) models, respectively. The maximum Cu2+ adsorption capacity of F-BC550 (147.3 mg Cu/g BC) was 7.8-fold higher than that of NF-BC350 (18.8 mg Cu/g BC), as determined by isotherm studies. The enhanced adsorption performance of F-BC550 may be attributable to physical adsorption facilitated by increased surface area and multiple mechanisms, including cationic attraction via functional groups, ion exchange (Ca and Mg), and van der Waals interaction facilitated by increased surface area. These findings suggest that F-BC550, derived from waste biomass, exhibits superior Cu2+ adsorption performance compared to NF-BCs, making it a promising adsorbent for wastewater treatment applications. Maple ; Adsorption ; Chemistry ; Materials science ; Chemical engineering ; Environmental science ; Botany ; Engineering ; Biology ; Organic chemistry Clay minerals and soil interactions ; Coal and Its By-products ; Adsorption and biosorption for pollutant removal
Authors: Thorben Böger | Kyra Strotmann | Vasiliki Faka | Oliver Maus | D. L. Abernathy | G. E. Granroth | Niina Jalarvo | Cheng Li | Emmanuelle Suard | Wolfgang G. Zeier
Source: Journal of Materials Chemistry A (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Impact of structural coherence and disorder on the ionic transport and lattice dynamics in Li <sup>+</sup> -conducting argyrodites Solid-state batteries offer improved safety and higher energy density compared to conventional lithium-ion systems. Among candidate solid electrolytes, lithium argyrodites stand out for their exceptional ionic conductivity and compositional flexibility. Recent studies have revealed strongly anharmonic, liquid-like ion and lattice dynamics in these materials, including the collapse of soft phonons driven by Li<sup>+</sup> diffusion, which impacts both local vibrations and thermal transport. Yet, the connection between the local structure, phonon dynamics, and macroscopic heat transport remains unresolved. In this work, we employ post-synthesis processing to tune microstructural parameters-such as crystallite size, strain, and coherence length-in two model systems: Li<sub>5.5</sub>PS<sub>4.5</sub>Cl<sub>1.5</sub> and Li<sub>6</sub>PS<sub>5</sub>Br. We systematically examine how mechanical treatments influence structural coherence, ion and lattice dynamics, and thermal transport. To further probe the role of structural disorder, we investigate bromide substitution in Li<sub>6</sub>PS<sub>5</sub>I. Across all compounds, thermal transport above 100 K is dominated by diffusons. At lower temperatures, however, structural disorder is significantly more effective than reduced coherence length at suppressing phonon-gas-type transport, underscoring the crucial role of the local structure. Together with a detailed analysis of lithium-ion dynamics, these results provide new insights into how structural coherence and disorder govern both transport and vibrational properties in fast ionic conductors. Phonon ; Coherence (philosophical gambling strategy) ; Ionic bonding ; Ion ; Ionic conductivity ; Crystallite ; Lattice (music) ; Thermal conductivity Solid-state spectroscopy and crystallography ; Radioactive element chemistry and processing ; Chemical Synthesis and Characterization
Authors: Hongbing Yang | Yuanyuan Li | Yilei Huang | Shichang Cheng | Shile Chen | Chang An Wang | Yanhao Dong
Source: Journal of Advanced Ceramics (article, 2025-10-04)
Field: Materials Science — Ceramics and Composites

Revisiting 1 GPa alumina ceramics Sintering is the proof test of ceramic processing. So is flaw-sensitive flexural strength. Calibration and optimization of the processing are critical to the further development of ceramic science and technology. Chasing ultra-strength in brittle ceramics such as alumina is thus significant in the sense that it best illustrates how one can eliminate flaws via powders, forming, and sintering. Previous reports in high-strength alumina with three-point-bending strength above 1 GPa are rare, while some cause confusion and suspicion. Here we revisited the processing of 1 GPa alumina ceramics by centrifugal casting and pressureless two-step sintering. We demonstrated high green body density of 63%, low pressureless sintering temperature of 1175<sup>o</sup>C, high sintered density of 99.2%, fine grain size of 0.52 μm, and high flexural strength of 1036±32 MPa (three point bending over 20 mm span length). We hope our study could set down the questioning on 1 GPa alumina: It is doable and can be done better. Flexural strength ; Brittleness ; Ceramic ; Sintering ; Alumina ceramic ; Pressureless sintering ; Bending ; Three point flexural test Advanced ceramic materials synthesis
Authors: Ivan Osorio‐Leon | Daniella Rempe | Jon K. Golla | Julien Bouchez | Jennifer L. Druhan
Source: AGU Advances (article, 2025-06-01)
Field: Materials Science — Biomaterials

Deep Roots Supply Reactivity and Enhance Silicate Weathering in the Bedrock Vadose Zone Abstract In upland environments, roots commonly extend deep below soil into partially saturated bedrock. This Bedrock Vadose Zone (BVZ) has been shown to store and circulate water, host organic carbon respiration and serve as a critical source of rock‐derived nutrients. However, the extent to which deep roots influence chemical weathering rates remains poorly understood. Here, we report 4 years of depth‐resolved major ion chemistry over a 16‐m thick BVZ hosting a deep rhizosphere in a catchment subject to a Mediterranean climate. These data allow development and validation of a reactive transport model (RTM), revealing that the timescales of water storage and drainage in the BVZ are sufficient to facilitate substantial chemical weathering of the shale bedrock. However, observed solute concentrations are only reproduced by the RTM when we explicitly include measured rates of production meters below soil driven by the deeply rooted forest. By combining direct observations and a process‐based RTM we conclude that the carbon respiration promoted by deep roots significantly enhances chemical weathering rates in the BVZ, constituting 43% 3% of total solute flux from the base of the BVZ to the water table. Vadose zone ; Bedrock ; Weathering ; Silicate ; Geology ; Geochemistry ; Soil production function ; Pedogenesis ; Geomorphology ; Soil water ; Soil science ; Chemistry Clay minerals and soil interactions ; Coal and Its By-products ; Silicon Effects in Agriculture
Authors: Fajun Zhao | Lei Zhang | Sen Liu | Tianyu Wang | Peiyong Xue | Mingxuan Wu | J. Yun
Source: Applied Sciences (article, 2025-05-22)
Field: Materials Science — Materials Chemistry

Study on the Combustion Behavior and Kinetic Characteristics of Semi-Coke from Oil Shale This study systematically investigates the combustion behavior and kinetic characteristics of oil shale semi-coke. Thermogravimetric analysis (TGA) experiments, combined with both model-free and model-based methods, were used to explore the thermal characteristics, kinetic parameters, and reaction mechanisms of the combustion process. The results show that the combustion process of oil shale semi-coke can be divided into three stages: a low-temperature stage (50–310 °C), a mid-temperature stage (310–670 °C), and a high-temperature stage (670–950 °C). The mid-temperature stage is the core of the combustion process, accounting for approximately 28–37% of the total mass loss, with the released energy concentrated and exhibiting significant thermal chemical activity. Kinetic parameters calculated using the model-free methods (OFW and KAS) and the model-based Coats–Redfern method reveal that the activation energy gradually increases with the conversion rate, indicating a multi-step reaction characteristic of the combustion process. The F2-R3-F2 model, with its segmented mechanism (boundary layer + second-order reaction), better fits the physicochemical changes during semi-coke combustion, and the analysis of mineral phase transformations is more reasonable. Therefore, the F2-R3-F2 model is identified as the optimal model in this study and provides a scientific basis for the optimization of oil shale semi-coke combustion processes. Furthermore, scanning electron microscopy (SEM) and X-ray diffraction (XRD) analyses were conducted on oil shale semi-coke samples before and after combustion to study the changes in the combustion residues. SEM images show that after combustion, the surface of the semi-coke sample exhibits a large number of irregular holes, with increased pore size and a honeycomb-like structure, indicating that the carbonaceous components were oxidized and decomposed during combustion, forming a porous structure. XRD analysis shows that the characteristic peaks of quartz (Q) are enhanced after combustion, while those of calcite (C) and pyrite (P) are weakened, suggesting that the mineral components underwent decomposition and transformation during combustion, particularly the decomposition of calcite into CO2 at high temperatures. Infrared spectroscopy (IR) analysis reveals that after combustion, the amount of hydrocarbons in the semi-coke decreases, while aromatic compounds and incompletely decomposed organic materials are retained, further confirming the changes in organic matter during combustion. Oil shale ; Coke ; Petroleum engineering ; Combustion ; Kinetic energy ; Environmental science ; Materials science ; Waste management ; Geology ; Chemistry ; Metallurgy ; Engineering ; Physical chemistry ; Physics Thermal and Kinetic Analysis ; Thermochemical Biomass Conversion Processes ; Petroleum Processing and Analysis
Authors: Fajun Zhao | Hong Zhang | Yangming Liu | Lei Zhang | Sen Liu | Tianyu Wang | Menghe H. Li
Source: Molecules (article, 2025-04-18)
Field: Materials Science — Materials Chemistry

Analysis of Combustion Behavior and Comparison of Kinetic Models of Oil Shale This study examines the thermal characteristics and kinetics of oil shale combustion using thermogravimetric analysis (TGA) at various heating rates. The combustion process includes three stages: dehydration, main combustion (70-80% mass loss), and mineral decomposition. Kinetic analysis using model-free (Ozawa-Flynn-Wall, Kissinger) and model-based (multi-step reaction kinetics) methods revealed that the second-order reaction model (F2) had the highest accuracy. Oil shale combustion involves multi-step reactions, with activation energy and pre-exponential factors varying nonlinearly with conversion rates. Combining model-free and model-based methods provides insights for optimizing combustion processes and equipment design for the efficient utilization of unconventional energy resources. Combustion ; Thermogravimetric analysis ; Oil shale ; Activation energy ; Kinetic energy ; Kinetics ; Decomposition ; Thermal decomposition ; Pyrolysis ; Petroleum engineering ; Materials science ; Chemistry ; Thermodynamics ; Chemical engineering ; Waste management ; Geology ; Organic chemistry ; Engineering ; Physics Thermal and Kinetic Analysis ; Petroleum Processing and Analysis ; Thermochemical Biomass Conversion Processes
Authors: Yoshihiko Nishikawa | Federico Ghimenti | Ludovic Berthier | Frédéric van Wijland
Source: Physical review. E (article, 2025-04-17)
Field: Materials Science — Materials Chemistry

Irreversible swap algorithms for soft sphere glasses We extend to soft repulsive interaction potentials a recently proposed irreversible swap algorithm originally designed for polydisperse hard spheres. The original algorithm performs rejection-free, irreversible, collective swap moves. We show that event-driven cluster updates of particle diameters can also be performed in continuous potentials by introducing a factorized Metropolis probability. However, the Metropolis factorization needed to deal with continuous potentials decreases the efficiency of the algorithm and mitigates the benefits of breaking detailed balance. This leads us to propose another irreversible swap algorithm using the standard Metropolis probability that accelerates the relaxation of soft sphere glasses at low temperatures compared to the original swap algorithm. We apply these efficient swap algorithms to produce very stable inherent structures with vibrational density of states lacking the quasilocalized excitations observed in conventional glasses. Swap (finance) ; Computer science ; Algorithm ; Materials science ; Business ; Finance Material Dynamics and Properties ; Theoretical and Computational Physics ; Liquid Crystal Research Advancements
Authors: Yang Hu | Jun Lu | Dewei Ni | Bowen Chen | Feiyan Cai | Yanmei Kan | Yusheng Ding | Shaoming Dong
Source: Journal of Advanced Ceramics (article, 2025-12-18)
Field: Materials Science — Ceramics and Composites

Bioinspired Bouligand structure for the synergistic enhancement of mechanical and thermal properties in 3D-printed C <sub>sf</sub> /ZrB <sub>2</sub> -SiC composites Short carbon fiber reinforced Ultra-high temperature ceramic matrix composites (C<sub>sf</sub>/UHTCMCs) are recognized as leading candidates for thermal structures owing to their precisely tailorable composition and enhanced tunability in structure and properties. Inspired by nature, the Bouligand structure - characterized by a gradual angular rotation between successive layers - exhibits remarkable load-bearing and thermal conductive capacity. In this study, the Bouligand structure was introduced into C<sub>sf</sub>/ZrB<sub>2</sub>-SiC by employing direct ink writing technology. Results indicate that composite with a 30° inter-layer Bouligand structure achieves a synergistic improvement in both mechanical performance and thermal diffusion uniformity. Specifically, enhancements of 42% in flexural strength and 35% in fracture toughness were achieved compared to the conventional C<sub>sf</sub>/ZrB<sub>2</sub>-SiC. Meanwhile, the Z-axis thermal conductivity increased by 24.5%, along with a notable enhancement of in-plane thermal diffusion. These improvements can be attributed to the smaller deflection angles and more frequent unidirectional deflections within the 30° Bouligand structure, which promote more pronounced crack deflection. Furthermore, the small-angle rotational design improves in-plane thermal diffusion uniformity by leveraging the high intrinsic radial thermal conductivity of the short carbon fibers. Hence, the bioinspired Bouligand structure design offers a promising strategy for the synergistic optimization of mechanical and thermal properties in C<sub>sf</sub>/UHTCMCs. Thermal conductivity ; Thermal ; Composite number ; Fracture toughness ; Toughness ; Flexural strength ; Structural material ; Ceramic Advanced ceramic materials synthesis ; Thermal properties of materials ; Advanced materials and composites