jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Nirmal Baishnab | Ethan Herron | Aditya Balu | Soumik Sarkar | Adarsh Krishnamurthy | Baskar Ganapathysubramanian
Source: arXiv (Cornell University) (preprint, 2025-03-12)
Field: Materials Science — Materials Chemistry

3D Multiphase Heterogeneous Microstructure Generation Using Conditional Latent Diffusion Models The ability to generate 3D multiphase microstructures on-demand with targeted attributes can greatly accelerate the design of advanced materials. Here, we present a conditional latent diffusion model (LDM) framework that rapidly synthesizes high-fidelity 3D multiphase microstructures tailored to user specifications. Using this approach, we generate diverse two-phase and three-phase microstructures at high resolution (volumes of $128 \times 128 \times 64$ voxels, representing $&gt;10^6$ voxels each) within seconds, overcoming the scalability and time limitations of traditional simulation-based methods. Key design features, such as desired volume fractions and tortuosities, are incorporated as controllable inputs to guide the generative process, ensuring that the output structures meet prescribed statistical and topological targets. Moreover, the framework predicts corresponding manufacturing (processing) parameters for each generated microstructure, helping to bridge the gap between digital microstructure design and experimental fabrication. While demonstrated on organic photovoltaic (OPV) active-layer morphologies, the flexible architecture of our approach makes it readily adaptable to other material systems and microstructure datasets. By combining computational efficiency, adaptability, and experimental relevance, this framework addresses major limitations of existing methods and offers a powerful tool for accelerated materials discovery. Scalability ; Key (lock) ; Microstructure ; Diffusion ; Voxel ; Visualization ; Bridge (graph theory) Machine Learning in Materials Science ; Block Copolymer Self-Assembly ; Composite Material Mechanics
Authors: Muhammad Saqib | M. Saleem | Muhammad Abdullah | Shahid Hasnain | Muhammad Farman | Mohamed Hafez
Source: AIP Advances (article, 2025-11-01)
Field: Materials Science — Materials Chemistry

Exploring the dynamics of a generalized Burgers–Fisher model with advection and diffusion utilizing finite volume and finite difference strategies This investigation presents a numerical arrangement for the generalized nonlinear Burgers–Fisher equation, utilizing both finite difference and finite volume strategies, which provide second-order spatial and transient precision. An implicit strategy is proposed to illuminate reaction–diffusion equations, where algebraic distinction conditions are illuminated at each time step utilizing iterative strategies to handle nonlinear frameworks. The soundness and joining of the strategies are assessed, and numerical results illustrate that the proposed finite volume approach is effective and dependable for solving nonlinear reaction–diffusion models. The numerical results demonstrate excellent agreement with analytical solutions obtained using the tanh–coth method. The displayed strategies exhibit higher accuracy, as assessed by L∞ error standards, and appear to enhance productivity by diminishing the network division at short temporal intervals. These approaches are appropriate for understanding nonlinear challenges in design and materials science. Nonlinear system ; Finite volume method ; Transient (computer programming) ; Soundness ; Finite volume method for one-dimensional steady state diffusion ; Finite difference method ; Finite difference ; Finite element method ; Diffusion Solidification and crystal growth phenomena ; Nonlinear Dynamics and Pattern Formation ; Numerical methods for differential equations
Authors: Xiao-Qi Han | Ze-Feng Gao | Peng-Jie Guo | Zhong-Yi Lu
Source: arXiv (Cornell University) (preprint, 2025-12-24)
Field: Materials Science — Materials Chemistry

PhononBench:A Large-Scale Phonon-Based Benchmark for Dynamical Stability in Crystal Generation In this work, we introduce PhononBench, the first large-scale benchmark for dynamical stability in AI-generated crystals. Leveraging the recently developed MatterSim interatomic potential, which achieves DFT-level accuracy in phonon predictions across more than 10,000 materials, PhononBench enables efficient large-scale phonon calculations and dynamical-stability analysis for 108,843 crystal structures generated by six leading crystal generation models. PhononBench reveals a widespread limitation of current generative models in ensuring dynamical stability: the average dynamical-stability rate across all generated structures is only 25.83%, with the top-performing model, MatterGen, reaching just 41.0%. Further case studies show that in property-targeted generation-illustrated here by band-gap conditioning with MatterGen--the dynamical-stability rate remains as low as 23.5% even at the optimal band-gap condition of 0.5 eV. In space-group-controlled generation, higher-symmetry crystals exhibit better stability (e.g., cubic systems achieve rates up to 49.2%), yet the average stability across all controlled generations is still only 34.4%. An important additional outcome of this study is the identification of 28,119 crystal structures that are phonon-stable across the entire Brillouin zone, providing a substantial pool of reliable candidates for future materials exploration. By establishing the first large-scale dynamical-stability benchmark, this work systematically highlights the current limitations of crystal generation models and offers essential evaluation criteria and guidance for their future development toward the design and discovery of physically viable materials. All model-generated crystal structures, phonon calculation results, and the high-throughput evaluation workflows developed in PhononBench will be openly released at https://github.com/xqh19970407/PhononBench Benchmark (surveying) ; Stability (learning theory) ; Crystal (programming language) ; Phonon ; Identification (biology) ; Work (physics) ; Brillouin zone Machine Learning in Materials Science ; Thermal properties of materials ; Topological Materials and Phenomena
Authors: Ola Kenji Forslund | Rasmus Palm | Elisabetta Nocerino | Izumi Umegaki | Anton Zubayer | A. Koda | Elodie Guerin | Claude Delmas | Yasmine Sassa | Jun Sugiyama | Martin Må̊nsson
Source: Materials Today Energy (article, 2025-10-09)
Field: Materials Science — Materials Chemistry

Phonon assisted ion diffusion in electrochemically cycled Na <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si27.svg" display="inline" id="d1e784"> <mml:msub> <mml:mrow/> <mml:mrow> <mml:mi>x</mml:mi> </mml:mrow> </mml:msub> </mml:math> CoO <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si28.svg" display="inline" id="d1e792"> <mml:msub> <mml:mrow/> <mml:mrow> <mml:mn>2</mml:mn> </mml:mrow> </mml:msub> </mml:math> Understanding ion diffusion mechanisms in layered materials is critical for advancing next-generation battery technologies. Using the well-characterized Na x CoO 2 (NCO) system as a model platform, we investigated the temperature-dependent diffusion properties across a broad compositional range ( x = 0 . 33 − 0 . 89 ) using muon spin relaxation ( μ + SR). Unexpected low-temperature internal magnetic field fluctuations were observed, systematically varying with Na content and appearing well before the onset of long-range diffusion. These fluctuations are attributed to phonon-assisted local Na motion, as suggested by a systematic increase in A with x , concurrent with a decreasing activation energy. The diffusion coefficient was calculated based on the crystal structure using a tailored diffusion model accounting for two inequivalent Na sites, yielding values consistent with those found in other layered battery materials. This work highlights the crucial role of phonon-coupled diffusion mechanisms in enabling ion transport at the microscopic scale, providing new insights into ion dynamics in layered solid-state conductors and their relevance to sodium-ion battery technology. • Low-energy ion motion observed before long-range diffusion in layered Na cobaltates. • Local sodium hopping linked to phonon interactions at low temperatures. • Diffusion increases despite lattice contraction with higher sodium content. • Study reveals a new phonon-assisted diffusion mechanism in battery materials. Ion ; Diffusion ; Relaxation (psychology) ; Effective diffusion coefficient ; Diffusion barrier ; Crystal structure ; Lattice (music) ; Ion transporter ; Sodium Advancements in Solid Oxide Fuel Cells ; Advanced Thermoelectric Materials and Devices ; Solid-state spectroscopy and crystallography
Authors: David Nečas
Source: Physica Scripta (article, 2025-03-13)
Field: Materials Science — Materials Chemistry

Elementary models of low-pressure plasma polymerisation into nanofibrous mats Abstract Deposition penetration depth into nanofibrous materials is a crucial but underexplored parameter for their modification using low-pressure plasma polymerisation. This work studies it using Monte Carlo simulations and two analytical approaches, a classic continuum diffusion model and a new abstract discrete model, which is fully solvable using the method of generating functions. The discrete model represents the material as a stack of cells with no further geometry and is only characterised by the sticking coefficient η of film-forming species. The models are used to investigate other properties, such as directional coverage of fibres by the deposited film, anisotropy of the mean free path in the nanofibrous material, or the effective sticking coefficient of the material as a whole. The two very different analytical approaches are found to complement each other. When the derived expressions are compared with Monte Carlo results, we find that the discrete model can provide surprisingly relevant formulae despite the very high level of abstraction. The clearest example is the sticking coefficients of the material as a whole, for which the discrete model achieves almost perfect agreement. The other two properties require dimensional scaling factors. It shows that certain aspects of the process are fundamental and mostly independent on details of the interactions and that the dependencies on the sticking coefficient are in some sense separable. By combining the analytical and Monte Carlo results we can also obtain elementary practical formulae for the studied quantities as functions of the sticking coefficient and/or porosity. They are directly applicable to the deep penetration of low- η species or deposition of thin coatings and can be used as local description in more complex cases. Plasma ; Polymerization ; Materials science ; Plasma polymerization ; Chemical engineering ; Composite material ; Polymer ; Physics ; Nuclear physics ; Engineering Diamond and Carbon-based Materials Research ; Advanced materials and composites
Authors: Vishnu Surendran | Prabu Balakrishnan | Rajesh Natarajan | Pugazhvadivu Muthaiyan
Source: Polymer Engineering and Science (article, 2025-12-10)
Field: Materials Science — Polymers and Plastics

Solvent Transport Behaviors and Kinetic Modeling of Sulfur Cured and Peroxide Cured <scp>NBR</scp> / <scp>CR</scp> / <scp>ENR</scp> Ternary Elastomeric Composites ABSTRACT The longevity performance of rubber composites used in harsh environmental conditions can be ensured by their molecular transport kinetic behavior through swelling studies. In this study, systematic investigations are carried out on the solvent transport behaviors of novel ternary elastomeric composites comprising varied content of nitrile‐butadiene rubber (NBR), chloroprene rubber (CR), and epoxidized natural rubber (ENR) with a constant 30 phr CB loading. The compatibility of mixing is ensured through their almost equal solubility parameter values. The elastomeric contents of the ternary composites are decided following a simplex centroid mixture design approach of Design of Experiments (DoE). In order to study the effect of curing systems, seven composites were prepared and cured by sulfur and another seven by peroxide curing. Solvent transport behaviors of these developed composites are characterized through swelling experiments carried out at room temperature 27°C using different solvents. By adopting standard empirical and Fickian diffusion models, the baseline parameters such as diffusion, sorption, and permeability coefficients are obtained. The results highlighted that sulfur cured systems swell higher due to less dense and flexible polysulphidic crosslinks, whereas those of peroxide cured systems swell lesser due to high density and rigid radical crosslinks. Furthermore, 10 phr ENR content provides better homogenization of the blend and also offers effective swelling and diffusion resistance to the composite. In kinetic model studies, the best fit is obtained for the Pepas–Sahlin model, which ensures that in all the composites, the transport of solvents is governed mainly by the diffusion‐driven phenomena. Natural rubber ; Elastomer ; Swelling ; Ternary operation ; Solvent ; Fick's laws of diffusion ; Peroxide ; Curing (chemistry) Polymer Nanocomposites and Properties ; Synthesis and properties of polymers ; Polymer Science and Applications
Authors: Ruoyang Zhang | Haohua Zhang | Weiqi Sun | Zhi-Cheng Yang | Wenwei Guo | Yi Liu | Zhengyi Liang | Bin Li | Lixian Sun | Ting Yu | Fen Xu
Source: SSRN Electronic Journal (preprint, 2025-01-01)
Field: Materials Science — Materials Chemistry

Effect of Cnt-Referenced Fevo4 As a Catalyst on the Hydrogen Absorption and Desorption Characteristics of Mgh2 Desorption ; Catalysis ; Materials science ; Absorption (acoustics) ; Hydrogen ; Chemical engineering ; Inorganic chemistry ; Nanotechnology ; Chemistry ; Composite material ; Organic chemistry ; Adsorption ; Engineering Hydrogen Storage and Materials ; Ammonia Synthesis and Nitrogen Reduction ; Superconductivity in MgB2 and Alloys
Authors: Mostafa Mahinroosta | Elham Abdollahzadeh Sharghi | Mohammad Pazouki
Source: Journal of Water Process Engineering (article, 2025-12-17)
Field: Materials Science — Materials Chemistry

Synthesis of Mg-Al-CO3 layered double hydroxide using a novel soft hydrogel reactor based on polyacrylic acid-carboxymethyl cellulose as an efficient and selective nitrate adsorbent Adsorption ; Hydroxide ; Polyacrylic acid ; Cellulose ; Freundlich equation ; Nitrate ; Kinetics ; Potassium hydroxide Layered Double Hydroxides Synthesis and Applications ; Fluoride Effects and Removal ; Phosphorus and nutrient management
Authors: Sichen Qin | Zixin Li | Qian Wang | Bo Jing | Rui Liu
Source: Results in Engineering (article, 2025-05-23)
Field: Materials Science — Materials Chemistry

Environmental moisture ingress characteristics in high-voltage cable port assemblies: Temperature-humidity coupling effects analysis As the field of storage cables is yet to mature in sealing devices and methods, the ports of such cables are poorly sealed. This causes environmental moisture to intrude from the ports, rendering the cable ports damp. In order to investigate the moisture intrusion characteristics of XLPE cable ends stored in different temperature and humidity environments, this paper carries out water absorption tests of cable materials (XLPE, semi-conductive rubber) under different temperature and humidity conditions. The Langmuir water diffusion model was utilised to derive the microscopic parameters of water absorption diffusion coefficient for various cable materials. The diffusion coefficient function model was established. Multi-physics field simulation software was employed to construct a 110kV single-core cable end water absorption simulation model. The findings indicate that within a high-temperature and high-humidity environment, the water absorption rate of XLPE and semi-conductive rubber reaches 0.16% and 0.55%, respectively. The temperature range under consideration is from 25 to 60 degrees Celsius. The material under investigation is high-humidity XLPE, and the diffusion coefficient of water absorption is increased by approximately 38.8% and 58.8%. The single-core cable water absorption simulation model demonstrated that the water diffusion depth at elevated temperatures and humidity levels (25.4 cm) was 12.4 times greater than that at ambient temperatures and low humidity. The infrared spectra show that the characteristic peak intensity of the OH bond in water - absorbing XLPE samples is significant, indicating substantial internal water intrusion. This verifies the accuracy of the water-absorption simulation model. Humidity ; Moisture ; Port (circuit theory) ; Coupling (piping) ; Materials science ; Voltage ; Environmental science ; Composite material ; Electrical engineering ; Engineering ; Meteorology ; Physics High voltage insulation and dielectric phenomena ; Thermal Analysis in Power Transmission ; Aerosol Filtration and Electrostatic Precipitation
Authors: Shuo Ai | Yihan Yang | Linghui Liu | Wanguo Yu
Source: LWT (article, 2025-11-01)
Field: Materials Science — Materials Chemistry

Removal of colorants from raw sucrose products and cane juice with hydrotalcite and study on adsorption mechanism for representative pigments The colorants in sugarcane juice and thermally produced pigments have an influence on the quality of sucrose products. This study explores the application potential of hydrotalcite in the decolorization of sucrose products. The decolorization efficiency of hydrotalcite depended on the abundance of diffusion-facilitating mesopores with diameters of 7–25 nm as well as strongly basic sites on the surface. Among the materials, Zn-Al hydrotalcite possessed exceptional adsorption ability for various pigments including polyphenols, melanoidin, caramel, procyanidin, and carotene through electrostatic attraction, CO 3 2− -amine/imine attraction, acid-base interaction, and π -complexation due to the charges, N-containing groups, O-containing groups, and highly conjugated structure of pigments. The decolorization rates reached 87.6–93.8% with Zn-Al hydrotalcite. The adsorption kinetics followed pseudo-second-order and intraparticle-diffusion models, and the mass-transfer resistance was higher in the later stage. Melanoidin adsorption agreed with a Langmuir isotherm, while caramel and procyanidin adsorption followed Temkin models with exothermic effects. • Decolorization rates for raw sugar, brown sugar, and sugarcane juice reached 87.6–93.8%. • The unique mesopores in Zn-Al hydrotalcite contributed to the remarkable efficiency. • The strongly basic sites and metal ions interacted with colorants. • This material showed high durability in the reuse experiments, and can be regenerated facilely. Hydrotalcite ; Adsorption ; Melanoidin ; Sucrose ; Pigment ; Fermentation ; Mesoporous material ; Ion exchange Layered Double Hydroxides Synthesis and Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Adsorption and biosorption for pollutant removal
Authors: Hongyan Liu | Zhuanfang Jing | Keke Chai | Yongquan Zhou | Kōji Yoshida | Takeshi Yamada | Toshio Yamaguchi
Source: Physical Chemistry Chemical Physics (article, 2025-11-19)
Field: Materials Science — Materials Chemistry

An X-ray scattering and quasielastic neutron scattering study on the structure and dynamic properties of low-temperature methanol confined in ordered microporous carbon and mesoporous organosilica pores We utilized large-angle X-ray scattering (LAXS) and quasielastic neutron scattering (QENS) to measure the structure and dynamic properties of methanol confined in ordered microporous carbon (OMC) and periodic mesoporous organosilica (PMO) materials with phenyl groups embedded in a silica matrix (Ph-PMO). The pore diameters of the OMC and Ph-PMO materials obtained by the nitrogen adsorption and desorption isotherm analysis are 18.7 Å and 30.0 Å, respectively. The LAXS data of the methanol molecules confined in the Ph-PMO pores at a low temperature (230 to 298 K) reveal that the structure of the capillary-condensed methanol molecules in the Ph-PMO pores consists of the monolayer of methanol on the surface and the hydrogen-bonded chains of the methanol molecules at the central part of the pores. As the temperature decreases, the methanol chains in the Ph-PMO pores gradually become ordered; however, the degree of this enhancement with temperature is not as significant as that for water in the Ph-PMO pores. The QENS spectra were analyzed using a jump-diffusion model to describe the motion of the methanol molecules. For the methanol molecules confined in the OMC pores, as the temperature decreases, the hydrogen-bonded axial chain structure of methanol in the pores is enhanced and the movement of the confined methanol molecules slows down. A comparison of the dynamic properties of the methanol and water molecules under the same conditions shows that the confinement effect has a greater impact on the dynamic characteristics of the methanol molecules than on the water molecules. For the methanol molecules confined in the amphiphilic Ph-PMO with a relatively large capillary pore, a kind of 'bulk-like' behavior was observed, especially at 315 K, which is in accord with the behavior of the water molecules in the Ph-PMO pores. In addition, similar to the case for the water molecules, we found evidence of the immobile and mobile fractions of the confined methanol molecules. Methanol ; Microporous material ; Molecule ; Mesoporous material ; Quasielastic neutron scattering ; Monolayer ; Neutron scattering Mesoporous Materials and Catalysis ; Phase Equilibria and Thermodynamics ; Zeolite Catalysis and Synthesis
Authors: Jiapeng Fang | Yue Yang | Wenmei Ma | Yuanyuan Li | Chunqing He | Zheng Wang | Xiangyang Peng | Pengfei Fang
Source: Journal of Physics Conference Series (article, 2025-06-01)
Field: Materials Science — Biomaterials

Evolution of Free Volume and Water Diffusion of Corona Aging Silicone Rubber Abstract Silicone rubber is the outer protective material of composite insulators. The aging of silicone rubber caused by corona can cause water to enter, which may eventually cause the composite insulator to break. The study of water transport in silicone rubber helps elucidate the mechanism of insulator breakage. This study has observed that the water diffusion process within corona aging silicone rubber aligns with the Langmuir diffusion model. According to Positron annihilation lifetime spectroscopy, low voltage corona treatment (4 kV) can reduce the size and quantity of free volume in silicone rubber, while high voltage corona treatment (8, 10 kV) can significantly increase the free volume. Through free volume theory, the larger free volume accelerates the invasion of free water. The diffusion of water is closely related to the aging type of silicone rubber, and the aging of silicone rubber in high voltage levels should be paid attention to in practice. Silicone rubber ; Corona (planetary geology) ; Volume (thermodynamics) ; Diffusion ; Materials science ; Natural rubber ; Composite material ; Polymer science ; Thermodynamics ; Physics Advanced Cellulose Research Studies ; Polymer Nanocomposites and Properties ; Dielectric materials and actuators
Authors: Jiapeng Fang | Qing Hu | Ziwu Han | Yuanyuan LI | Zhenfei Fu | Shilong Suo | Xiangyang Peng | Zheng Wang | Chunqing He | Pengfei Fang
Source: Polymer Degradation and Stability (article, 2025-12-24)
Field: Materials Science — Materials Chemistry

Unveiling the dual mechanisms of corona-induced aging in HTV silicone rubber: Experiment and finite element simulation Vulcanization ; Corona (planetary geology) ; Silicone rubber ; Diffusion ; Corona discharge ; Swelling ; Accelerated aging High voltage insulation and dielectric phenomena ; Power Transformer Diagnostics and Insulation ; Dielectric materials and actuators