jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Baoning Wang | Zhiyuan Xu | Zhengxu S. Han | Qiong Nie | Xi Chen | Hang Xiao | Gang Yan
Source: Materials & Design (article, 2025-03-20)
Field: Materials Science — Materials Chemistry

SLICES-PLUS: A crystal representation leveraging spatial symmetry In recent years, the realm of crystalline materials has witnessed a surge in the development of generative models, predominantly aimed at the inverse design of crystals with tailored physical properties. However, spatial symmetry, which serves as a significant inductive bias, is often not optimally harnessed in the design process. This oversight tends to result in crystals with lower symmetry, potentially limiting the practical applications of certain functional materials. To bridge this gap, we introduce SLICES-PLUS, an enhanced variant of SLICES that emphasizes spatial symmetry. Our experiments in classification and generation have shown that SLICES-PLUS exhibits greater sensitivity and robustness in learning crystal symmetries compared to the original SLICES. Furthermore, by integrating SLICES-PLUS with a customized MatterGPT model, we have demonstrated its exceptional capability to target the specific physical properties and crystal systems with precision. Finally, we explore autoregressive generation towards multiple elastic properties in few-shot learning. Our research represents a significant step forward in the realm of computational materials discovery. • SLICES-PLUS is the first method to explicitly encode spatial symmetry while retaining SLICES' advantages. • It shows superior performance in symmetry-based crystal generation, with higher validity rates for tetragonal (84.0% vs 67.8%), trigonal (80.8% vs 65.6%), and hexagonal (85.6% vs 73.8%) systems compared to SLICES. • It successfully applies to few-shot learning, generating materials with multiple targeted elastic properties while maintaining desired symmetries. • SLICES-PLUS has succeeded in achieving dual control over crystal systems and properties. Materials science ; Representation (politics) ; Symmetry (geometry) ; Crystal (programming language) ; Crystallography ; Geometry ; Computer science ; Mathematics ; Programming language Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Computational Drug Discovery Methods
Authors: Yihai Shi | Austin Di lulio | Don R. Metzger | Monique Ip | Larry Micuda | Matthew Poloni | Shawn Lowe
Source:  (article, 2025-07-20)
Field: Materials Science — Materials Chemistry

Study of Hydrogen Evolution for the Outlet Rolled Joint of Candu Reactor Pressure Tube Under Operation Thermal Cycle Abstract Hydrogen is presented in CANDU reactor pressure tubes component as initial protium from manufacturing as well as deuterium ingress from heavy coolant occurring during operation. Ingress is more prominent at the rolled joint connection at each end of the pressure tube such that concentration gradients cause inboard diffusion of the hydrogen. High hydrogen concentration could reduce ductility and toughness of material via delayed hydride cracking (DHC) in nuclear reactor components such as pressure tubes. A finite element-based diffusion model, accounting for the ingress and redistribution interaction of protium and deuterium interaction, was developed to study the hydrogen evolution and redistribution at outlet rolled joint region of the pressure tube. To more precisely capture the hydrogen evolution by change in temperature for the reactor thermal cycle, temperature profiles calculated by thermal-hydraulic code, along with reactor startup/shutdown history was applied. This diffusion model predicts both protium and deuterium distributions in good agreement with measurements. The modelling results shows the temperature circumferential gradient is an important factor in redistributing the hydrogen concentration in the pressure tube. Sensitivity to input parameters (such as Terminal Solid Solubility (TSS), diffusivity) is seen to affect ratchetting responses of hydride accumulation at the top of the pressure tube. Modelling results also reveal that protium redistribution causes local increase in protium concentration. Hydrogen ; Deuterium ; Redistribution (election) ; Welding ; Diffusion ; Cracking ; Hydride ; Thermal ; Joint (building) Nuclear Materials and Properties ; Nuclear reactor physics and engineering ; Nuclear Engineering Thermal-Hydraulics
Authors: Qingjiang Meng | Jincai Zhu | Xiaokai Meng
Source: Construction and Building Materials (article, 2025-08-11)
Field: Materials Science — Materials Chemistry

Chloride ion diffusion performance and mechanism of municipal solid waste incineration ash-modified magnesium phosphate cement Incineration ; Magnesium phosphate ; Materials science ; Magnesium ; Cement ; Chloride ; Municipal solid waste ; Waste management ; Phosphate ; Ion ; Diffusion ; Chemical engineering ; Metallurgy ; Chemistry ; Organic chemistry ; Engineering Magnesium Oxide Properties and Applications ; Recycling and utilization of industrial and municipal waste in materials production ; Concrete and Cement Materials Research
Authors: Peng Wang | Pei An | Chenlong Wang | Zhaoyu Chen | Chenglong Yu | Wen Zhang | Shengyan Pu
Source: Water Research (article, 2025-09-22)
Field: Materials Science — Materials Chemistry

Functional group-directed electron shuttling by adsorbed humic acid exciting nontarget reactions and their enhancement non-radical oxidation in H2O2-based aquifer remediation Humic acid ; Adsorption ; Radical ; Environmental remediation ; Aquifer ; Montmorillonite ; Electron transfer ; Diffusion ; Quenching (fluorescence) Porphyrin and Phthalocyanine Chemistry ; Catalytic Processes in Materials Science ; Advanced battery technologies research
Authors: Liuyuan Geng | Chunhui Chen | Yang Yuan | Pengwei Fan | Weijie Li | Kefei Shi | Youqiang Zhang
Source: International Journal of Biological Macromolecules (article, 2025-05-13)
Field: Materials Science — Biomaterials

Mechanistic analysis of cellulose composition's influence on mechanical and hygroscopic properties of Apocynum venetum L. fibers Cellulose ; Composition (language) ; Chemistry ; Chemical engineering ; Polymer science ; Materials science ; Organic chemistry ; Art ; Engineering Advanced Cellulose Research Studies ; Natural Fiber Reinforced Composites ; Dyeing and Modifying Textile Fibers
Authors: Fabien Bernachy-Barbé | T. Barani | Jean-Christophe Dumas | Alexandre Kallen
Source: Nuclear Engineering and Technology (article, 2025-02-12)
Field: Materials Science — Materials Chemistry

A practical cesium axial migration model for fast reactor fuel pins Cesium is a volatile fission product which plays a major role in the formation of gap-filling compounds and internal cladding corrosion in Fast Breeder Reactor fuel pins operating at elevated temperatures and high burnup. In order to compute reliably the physical and chemical state of the gap, accurate fission product inventories are required. However, volatile species are known to significantly migrate down the radial and axial thermal gradients upon release from the fuel. In the present work, a pragmatic axial diffusion model for cesium is proposed, based on the proven concept of saturation concentration, and an empirical law for computing the vapor pressure of cesium at equilibrium with MOX fuel. This approach is shown to be predictive of the axial distribution of cesium measured through gamma spectrometry for a large database of fuels. Cesium accumulations, which are highly sensitive to local thermal gradients, are satisfactorily reproduced, contributing to the validation of the PLEIADES/GERMINAL V3 fuel performance code multiphysics coupling. Caesium ; Nuclear engineering ; Environmental science ; Waste management ; Materials science ; Engineering ; Physics ; Nuclear physics Nuclear Materials and Properties ; Nuclear reactor physics and engineering ; Radioactive element chemistry and processing
Authors: S. Vishnu | B. Prabu | M. Pugazhvadivu
Source: Emergent Materials (article, 2025-06-11)
Field: Materials Science — Polymers and Plastics

Modeling of solvent diffusion characteristics and thermal degradation behaviors of hybrid CB/Silica filled ENR/CR/HNBR ternary elastomeric composites Materials science ; Elastomer ; Ternary operation ; Composite material ; Degradation (telecommunications) ; Diffusion ; Thermal ; Solvent ; Chemistry ; Organic chemistry Polymer Nanocomposites and Properties ; Epoxy Resin Curing Processes ; Tribology and Wear Analysis
Authors: Depeng Gong | Jiurong Li | Zhanbo Wang | Xiaohui Zha | Chaocan Zhang
Source: Journal of environmental chemical engineering (article, 2025-04-08)
Field: Chemistry — Spectroscopy

Rational stacking structure design for preparing dry-free composite aerogel to realize efficient continuous adsorption of metal ions Aerogel ; Stacking ; Adsorption ; Composite number ; Rational design ; Metal ions in aqueous solution ; Ion ; Materials science ; Metal ; Chemical engineering ; Nanotechnology ; Inorganic chemistry ; Chemistry ; Composite material ; Metallurgy ; Organic chemistry ; Engineering Aerogels and thermal insulation ; Supercapacitor Materials and Fabrication ; Adsorption and biosorption for pollutant removal
Authors: Zhao Shengli | Jing Leng | Xianchang Yan | Fengke Sun | Peng Xu | Shengye Jin | Wenming Tian
Source: ACS Photonics (article, 2025-07-07)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Built-In Electric Field for Efficient Charge Separation and Prolonged Carrier Lifetime at the Doped GaN Surface GaN-based materials have recently attracted continuous interest in optoelectronic and photocatalytic applications; however, the role of surface built-in electric fields, a critical determinant of carrier dynamics and device performance, remains poorly understood. Herein, we take GaN films as an example to explore the built-in field and charge separation dynamics at various GaN surfaces using transient reflection (TR) spectroscopy. Unlike undoped GaN films without a built-in field, both the TR spectra of n-type and p-type doped GaN films exhibit remarkable Franz–Keldysh oscillation above the bandgap, confirming the presence of an intrinsic built-in field. Driven by the built-in field, photogenerated carriers at the doped GaN surfaces undergo ultrafast charge separation within ∼4.0 ps, achieving a remarkably prolonged carrier lifetime of up to 13.9 μs, which is 4 orders of magnitude longer than that in undoped GaN. Furthermore, the charge separation dynamics in the n-GaN film is quantitatively analyzed using a one-dimensional drift-diffusion model, yielding an intrinsic built-in field of ∼37 kV/cm. Our findings might offer new insights into the rational design of efficient GaN-based photocatalytic systems and optoelectronic devices. Doping ; Electric field ; Materials science ; Optoelectronics ; Separation (statistics) ; Charge carrier ; Charge (physics) ; Surface charge ; Field (mathematics) ; Engineering physics ; Nanotechnology ; Physics ; Computer science Ga2O3 and related materials ; GaN-based semiconductor devices and materials ; ZnO doping and properties
Authors: Zhifeng Xu | Yufan Wang | Yulin Cheng | Zhouxiaosong Zeng | Lanyu Huang | Chenyang Niu | Zeyu Liu | Zhe Zhang | Yu Zhou | Xiao Wang
Source: Advanced Physics Research (article, 2025-08-20)
Field: Materials Science — Materials Chemistry

Thickness‐Dependent Bulk Photovoltaic Effect and Ultrafast Response in 3R‐MoS<sub>2</sub> Abstract The emergence of 2D sliding ferroelectric semiconductor expands the ferroelectric materials family and provides an ideal platform for multifunctional applications. Specifically, the non‐volatile ferroelectric polarization and bulk photovoltaic effect (BPVE) make them ideal candidates for self‐powered photodetection. Photodetectors based on BPVE with a large ferroelectric polarization are highly desirable, due to the combination of high photo‐response efficiency and ultrafast response. In this work, the thickness‐dependent sliding ferroelectric BPVE and its ultrafast carrier dynamics in 3R‐MoS 2 layers are investigated. The sliding ferroelectricity and its associated switchable BPVE response are confirmed at room temperature. With an approximate twofold increase in thickness, a near sevenfold enhancement in short‐circuit current, and a tenfold rise in open‐circuit voltage are observed, demonstrating an enhanced BPVE. More importantly, due to the enlarged polarization in thicker 3R‐MoS 2 , time‐resolved photocurrent (TRPC) measurements reveal that the log‐log slope of the response time versus thickness is less than 2, breaking through the conventional L 2 (thickness)‐dependent limit of the drift‐diffusion model, thereby enabling ultrafast response even in thick layers. This work provides a new pathway to high‐performance ultrafast bulk photovoltaic photodetectors. Photovoltaic system ; Materials science ; Ultrashort pulse ; Optoelectronics ; Photovoltaic effect ; Engineering physics ; Physics ; Optics ; Electrical engineering ; Engineering 2D Materials and Applications ; Perovskite Materials and Applications ; Advanced Memory and Neural Computing
Authors: K. J. Zhu | Jiajun Shi | Zhen Wang | Guijun Xian
Source: Polymer Composites (article, 2025-07-25)
Field: Materials Science — Polymers and Plastics

Durability Study of Carbon/Glass Hybrid Fiber Reinforced Polymer Tubes Under Hygrothermal Environments ABSTRACT Carbon/glass hybrid fiber reinforced polymer (C/GFRP) tubes, featuring a carbon fiber mat inner liner and an outer glass fiber winding structure, combine the high corrosion resistance of carbon fiber with the cost‐effectiveness of glass fiber, demonstrating significant potential in pipeline engineering. This paper systematically investigated the hygrothermal durability of C/GFRP tubes through accelerated aging tests (25°C, 40°C, and 60°C distilled water environments for 30–146 days). Results indicate that water absorption in C/GFRP follows a two‐stage diffusion model. After 146‐day aging, the water absorption rates reached 0.257%, 0.386%, and 0.537% at 25°C, 40°C, and 60°C, respectively, with elevated temperatures significantly accelerating water absorption. Fiber‐resin interface debonding occurred on both inner and outer surfaces under hygrothermal environments, leading to an 18.9% reduction in hoop tensile strength after 146 days at 60°C, while shear properties remain less affected. Hydrolysis and plasticization of the resin reduced the glass transition temperature ( T g ) by 2.4%–11.6% after 146 days of aging, while microcrack formation prolonged ultrasonic guided wave signal reception time by 8.0 μs. Based on Arrhenius theory, the service life of C/GFRP tubes was predicted for scenarios where tensile strength degrades to 50% at 5.4°C, 12.9°C, and 17.8°C. Materials science ; Durability ; Composite material ; Glass fiber ; Fibre-reinforced plastic ; Polymer ; Carbon fibers ; Fiber ; Composite number Natural Fiber Reinforced Composites ; Mechanical Behavior of Composites ; Structural Behavior of Reinforced Concrete
Authors: R.W. Lai | Su Xin | Xiaping Zhu | Ping Zhao | Ren Wei
Source: Langmuir (article, 2025-07-15)
Field: Materials Science — Materials Chemistry

Fabrication of a Magnesium–Aluminum Layered Double-Hydroxide-Based Honeycomb-like Gel Microsphere and Its Synergistic Adsorption–Reduction Removal of Cr(VI) from Wastewater A composite hydrogel microsphere (LDH/SA/PEI) with a three-dimensional honeycomb-like porous structure was fabricated using Mg-Al layered double hydroxide (LDH) as the matrix material, sodium alginate (SA) and polyethylenimine (PEI) as gel precursors, and a CaCl<sub>2</sub>/FeCl<sub>3</sub> mixed solution as the hybrid cross-linking agent. The LDH/SA/PEI has realized the synergistic adsorption-reduction removal of Cr(VI) from wastewater. The optimal preparation process consists of 1.5 wt % SA, 4 vol % PEI, 4.5 wt % CaCl<sub>2</sub>, and 0.1 mol/L FeCl<sub>3</sub>. The maximum Cr(VI) adsorption capacities of 79.6-118 mg/g between 25 and 55 °C are accessed at 12 g/L LDH and pH 2 within 300 min. Kinetic and thermodynamic analyses reveal that the removal of Cr(VI) by the LDH/SA/PEI involves three distinct stages, surface diffusion, intramesopore diffusion, and intramicropore diffusion, which exhibits strong agreement with the intraparticle diffusion model (<i>R</i><sup>2</sup> > 0.95). The <i>ΔG</i> values of the reactions are all less than 0, with a <i>ΔH</i> of 35.3 kJ/mol and a <i>ΔS</i> of 126.8 J mol<sup>-1</sup> K<sup>-1</sup>, indicating a chemisorption-dominated spontaneous endothermic process. Scale-up experiments confirm that 3 g/L LDH/SA/PEI can reduce the Cr(VI) concentration from 20 to <0.5 mg/L within 180 min. This study provides a novel material fabrication strategy with high adsorption capacity, mechanical stability, and sustainability for Cr(VI)-containing wastewater treatment, which has significant implications for anion-polluted industrial wastewater and the functional development of LDH-based composites. Adsorption ; Magnesium ; Microsphere ; Fabrication ; Hydroxide ; Aluminium ; Wastewater ; Chemical engineering ; Honeycomb ; Layered double hydroxides ; Materials science ; Chemistry ; Inorganic chemistry ; Metallurgy ; Composite material ; Waste management ; Organic chemistry Layered Double Hydroxides Synthesis and Applications ; Phosphorus and nutrient management ; Esophageal and GI Pathology
Authors: Cécile Aprili | Gwennou Coupier | Élise Lorenceau | Benjamin Dollet
Source: Proceedings of the National Academy of Sciences (article, 2025-08-26)
Field: Materials Science — Materials Chemistry

Tunable effective diffusion of CO <sub>2</sub> in aqueous foam Aqueous foams are solid materials composed of gases and liquids, exhibiting a large gas/liquid surface area and enabling dynamic exchanges between their fluid components. The structure of binary-gas foams, whose bubbles consist of a mixture of two gases having different affinities with the liquid, thus offers real potential for the dynamic separation of these gases at low cost. In single-gas foams, the structure evolves under the effect of gas flow induced by Laplace pressure differences, arising from heterogeneities in bubble size. This leads to the well-documented Ostwald ripening. In addition to these capillary effects, the structure of binary-gas foams can evolve under the effect of gas flow induced by partial pressure differences, arising from heterogeneities in bubble composition. We experimentally investigate the shrinking of CO<sub>2</sub>-laden 2D foams exposed to air, observing a crust of tiny bubbles at the front. We derive a nonlinear diffusion model for the gas in the foam and propose a description of the whole foam as an effective, homogeneous medium, the key parameter being the gas permeability ratio across the foam's soap films (≠1 for CO<sub>2</sub>/air). The effective diffusivity of the gas in the foam emerges from the coupling between foam structure and gas transport across soap films. We extrapolate it for various permeability ratios and show that it can vary continuously between the diffusivity of the gas in the liquid and that of the gas in the atmosphere, enabling tunable gas retention and release by controlling the composition of the atmosphere. Thermal diffusivity ; Gaseous diffusion ; Bubble ; Laplace pressure ; Materials science ; Capillary action ; Ostwald ripening ; Viscous fingering ; Diffusion ; Partial pressure ; Molecular diffusion ; Permeability (electromagnetism) ; Chemical engineering ; Capillary pressure ; Inert gas ; Thermodynamics ; Porous medium ; Surface tension ; Chemistry ; Nanotechnology ; Mechanics ; Composite material ; Porosity ; Oxygen ; Membrane ; Fuel cells ; Organic chemistry Pickering emulsions and particle stabilization ; Heat and Mass Transfer in Porous Media ; Enhanced Oil Recovery Techniques
Authors: Qi Wang | Dong Liu | Xingyu Jiang | Zi Wang | Lifeng Chi | Lizhen Huang
Source: Nanoscale (article, 2025-01-01)
Field: Materials Science — Polymers and Plastics

Modulating contact resistance of organic electrochemical transistors <i>via</i> Cu<sub><i>x</i></sub>O interlayer Organic electrochemical transistors (OECTs) have garnered significant attention in biosensing and ion detection due to their high transconductance in aqueous conditions and flexible device architectures. However, the nonlinear behavior of the contact resistance under lateral ion drift remains poorly understood. Herein, we introduce a Cu<sub><i>x</i></sub>O thin-film interlayer, prepared <i>via</i> sol-gel and annealed at various temperatures, to modulate the Au-semiconductor contact resistance of OECTs. Increasing the annealing temperature raises the Cu<sup>2+</sup> content and continuously shifts the interlayer HOMO level from -7.11 to -5.02 eV, achieving improved energy-level alignment. With the optimized Cu<sub><i>x</i></sub>O interlayer (annealed at 250 °C), the OECT exhibits an order-of-magnitude higher peak current, a materials-system figure of merit <i>μC</i>* of 21.16 F cm<sup>-1</sup> V<sup>-1</sup> s<sup>-1</sup>, stable pulsed operation up to 3600 s, and a 5-fold reduction in contact resistance. Then, a drift-diffusion model for contact resistance was developed and reproduces the observed current-voltage response, providing a framework for mitigating these losses. Furthermore, the resulting lower contact resistance also allows reduction of the channel length, improving the ionic limit of detection (LOD) from 10<sup>-5</sup> to 10<sup>-9</sup> M. These results, consistent with our model, provide new insights into OECT operation and source-drain interface engineering, offering a design strategy for high-sensitivity and miniaturized OECT sensors. Contact resistance ; Materials science ; Electrochemistry ; Transistor ; Nanotechnology ; Optoelectronics ; Electrode ; Electrical engineering ; Chemistry ; Voltage Conducting polymers and applications ; Organic Electronics and Photovoltaics ; Analytical Chemistry and Sensors
Authors: Gankai Huang | Yubao Wang | Yan Du | Qunhua Long | Kungang Chai
Source: Applied Surface Science (article, 2025-08-20)
Field: Chemistry — Inorganic Chemistry

Unraveling the efficient separation of positional phenylethanol isomers by aluminum-based metal–organic frameworks: The role of pore geometry and multiple molecular interactions Aluminium ; Metal-organic framework ; Geometry ; Separation (statistics) ; Materials science ; Chemical physics ; Chemistry ; Computational chemistry ; Nanotechnology ; Organic chemistry ; Computer science ; Adsorption ; Mathematics Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Membrane Separation and Gas Transport