jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Misha Khalid | Hadiqa Naaz | Ameneh Mkaeeli | Ibtasam Bin Abdul Ghani | Misbah Aslam | E. Przezdziecka | H. Mubeen | R. Jakieła | A. Wierzbicka | B. Witkowski | Carlos J. Tavares | Andreas D. Wieck | Michal Pawlak
Source: Preprints.org (preprint, 2026-03-17)
Field: Materials Science — Materials Chemistry

A Significant Decrease in Thermal Conductivity in Eu- and Cd-Doped ZnO Films due to the Inhomogeneity of Impurities We demonstrate that dopant inhomogeneity strongly suppresses thermal conductivity in Cd/Eu co-doped, non-polar a-oriented ZnO films grown on r-plane sapphire (Al2O3) by plasma-assisted molecular beam epitaxy. Structural characterization by θ-2θ XRD confirms a-oriented ZnO without detectable secondary phases. Cross-sectional SEM shows continuous films with well-defined interfaces, and SIMS depth profiling verifies Cd/Eu incorporation through the film thickness and a sharp Zn/O drop at the substrate interface. Optical transmittance and Tauc analysis reveal composition-dependent shifts of the absorption edge and band gap. Cross-plane thermal transport was measured at room temperature using frequency-domain photothermal infrared radiometry (PTR) and analyzed by fitting the complex PTR amplitude and phase with a multilayer heat-diffusion model. The extracted thermal conductivity spans ~3.7 - 6.3 Wm-1K-1. The lowest k values correlate with increased defect non-uniformity, consistent with enhanced phonon scattering and reduced effective cross-plane heat transport. Thermal conductivity ; Sapphire ; Photothermal spectroscopy ; Impurity ; Analytical Chemistry (journal) ; Dopant ; Conductivity ; Doping ; Substrate (aquarium) ; Scattering Thermal properties of materials ; Thermography and Photoacoustic Techniques ; Advanced Thermoelectric Materials and Devices
Authors: Dmitrii Torbunov | Yihui Ren | Lijun Wu | Yimei Zhu
Source: ArXiv.org (article, 2026-01-23)
Field: Materials Science — Materials Chemistry

Parameter Inference and Uncertainty Quantification with Diffusion Models: Extending CDI to 2D Spatial Conditioning Uncertainty quantification is critical in scientific inverse problems to distinguish identifiable parameters from those that remain ambiguous given available measurements. The Conditional Diffusion Model-based Inverse Problem Solver (CDI) has previously demonstrated effective probabilistic inference for one-dimensional temporal signals, but its applicability to higher-dimensional spatial data remains unexplored. We extend CDI to two-dimensional spatial conditioning, enabling probabilistic parameter inference directly from spatial observations. We validate this extension on convergent beam electron diffraction (CBED) parameter inference - a challenging multi-parameter inverse problem in materials characterization where sample geometry, electronic structure, and thermal properties must be extracted from 2D diffraction patterns. Using simulated CBED data with ground-truth parameters, we demonstrate that CDI produces well-calibrated posterior distributions that accurately reflect measurement constraints: tight distributions for well-determined quantities and appropriately broad distributions for ambiguous parameters. In contrast, standard regression methods - while appearing accurate on aggregate metrics - mask this underlying uncertainty by predicting training set means for poorly constrained parameters. Our results confirm that CDI successfully extends from temporal to spatial domains, providing the genuine uncertainty information required for robust scientific inference. Uncertainty quantification ; Inference ; Inverse problem ; Probabilistic logic ; Bayesian inference ; Inverse ; Spatial analysis ; Probability distribution ; Statistical inference ; Bayesian probability Machine Learning in Materials Science ; Advanced Electron Microscopy Techniques and Applications ; Electron and X-Ray Spectroscopy Techniques
Authors: Dmitrii Torbunov | Yihui Ren | Lijun Wu | Yimei Zhu
Source: arXiv (Cornell University) (preprint, 2026-01-23)
Field: Materials Science — Materials Chemistry

Parameter Inference and Uncertainty Quantification with Diffusion Models: Extending CDI to 2D Spatial Conditioning Uncertainty quantification is critical in scientific inverse problems to distinguish identifiable parameters from those that remain ambiguous given available measurements. The Conditional Diffusion Model-based Inverse Problem Solver (CDI) has previously demonstrated effective probabilistic inference for one-dimensional temporal signals, but its applicability to higher-dimensional spatial data remains unexplored. We extend CDI to two-dimensional spatial conditioning, enabling probabilistic parameter inference directly from spatial observations. We validate this extension on convergent beam electron diffraction (CBED) parameter inference - a challenging multi-parameter inverse problem in materials characterization where sample geometry, electronic structure, and thermal properties must be extracted from 2D diffraction patterns. Using simulated CBED data with ground-truth parameters, we demonstrate that CDI produces well-calibrated posterior distributions that accurately reflect measurement constraints: tight distributions for well-determined quantities and appropriately broad distributions for ambiguous parameters. In contrast, standard regression methods - while appearing accurate on aggregate metrics - mask this underlying uncertainty by predicting training set means for poorly constrained parameters. Our results confirm that CDI successfully extends from temporal to spatial domains, providing the genuine uncertainty information required for robust scientific inference. Uncertainty quantification ; Uncertainty quantification ; Inference ; Inference ; Inverse problem ; Inverse problem ; Probabilistic logic ; Probabilistic logic ; Bayesian inference ; Bayesian inference ; Inverse Machine Learning in Materials Science ; Advanced Electron Microscopy Techniques and Applications ; Electron and X-Ray Spectroscopy Techniques
Authors: Nattawat Surathin | Rungsima Yeetsorn | Jatesuda Jirawutthiwongchai | Siwarutt Boonyarattanakalin | Werawat Lertwanawatana
Source: Journal of Polymers and the Environment (article, 2026-03-01)
Field: Materials Science — Biomaterials

The Role of Mixing Conditions in Governing Thermoplastic Starch Dispersion and Glycerol Migration Rheology ; Extrusion ; Plasticizer ; Viscoelasticity ; Thermoplastic ; Scanning electron microscope ; Dispersion (optics) ; Diffusion ; Relaxation (psychology) biodegradable polymer synthesis and properties ; Nanocomposite Films for Food Packaging ; Food composition and properties
Authors: A.A. Kurilkin | A.S. Pavlova
Source: Zenodo (CERN European Organization for Nuclear Research) (article, 2026-04-10)
Field: Chemistry — Spectroscopy

STUDY OF THE ADSORPTION KINETICS OF BENZENE BY ANTHRACITE IMPREGNATED WITH INORGANIC ADDITIVES The problem of exhaust gas purification has always been relevant. The most problematic substances are volatile organic compounds. To capture them, new substances are being created – adsorbents, which, due to their porous structure, can retain and destroy harmful components. Therefore, before these sorbents are put to the test, it is necessary to study their porous structure, and often to "create" the necessary distribution of pores in size by means of thermal or chemical treatment. At the previous stage of the study, the authors showed the effectiveness of impregnation of some additives of active carbon based on anthracite: in static (equilibrium) conditions, high activity was shown for test substances – iodine (at the level of 60%), methylene blue (65-70 mg/g) and phenol (1.5 mg/g), while maintaining high mechanical strength – 93-94%. The next step was to study the kinetics of adsorption of volatile components by such adsorbents. In this work, benzene was used as a test substance, the vapors of which have a very negative effect on the human health and the environment. The authors compared the efficiency of benzene adsorption by anthracite-based activated carbons impregnated with inorganic additives, where the data obtained were processed using known kinetic models. It is shown that the process of adsorption of benzene vapors from the vapor-air mixture by the activated carbon samples obtained in this work is adequately described by kinetic models not only of the pseudo-second order and of Yelovich, but also by the external diffusion model (Boyd). However, the intradiffusion model (Morris-Weber) did not fit the experimental data in any of the experiments. The best additives were phosphoric acid (1.5 wt.%) and potassium carbonate (2.0 wt.%): the resulting adsorbents reached the maximum adsorption capacity of ~150 mg/g in 10 minutes of contact with benzene vapors. The addition of potassium hydroxide (1.5 wt.%) and sodium hydroxide (2.0 wt.%) resulted in an adsorption capacity of 160 mg/g or more, but took longer. The effectiveness of inorganic additives in relation to benzene has been demonstrated, and the next step will involve studying of the kinetics of benzene desorption from the pores of a saturated adsorbent. Benzene ; Adsorption ; Activated carbon ; Anthracite ; Kinetics ; Phenol ; Methylene blue ; Pyrolysis Adsorption, diffusion, and thermodynamic properties of materials ; Adsorption and biosorption for pollutant removal ; Carbon Dioxide Capture Technologies
Authors: Zhi Zhong | Xiangyang Zhang | Zhenghuan Li | Liming Lu | Gaokui He
Source: Radiation Physics and Chemistry (article, 2026-02-16)
Field: Materials Science — Materials Chemistry

A conditional diffusion-based framework for denoising in high-energy X-ray imaging of nuclear fuel assemblies Bottleneck ; Noise (video) ; Noise reduction ; Residual ; Feature (linguistics) ; Image (mathematics) ; Decomposition ; Image quality ; Pattern recognition (psychology) Nuclear Materials and Properties ; Nuclear reactor physics and engineering ; Nuclear and radioactivity studies
Authors: Dr. Swati Fulmali | Dr. Sourabh Fulmali | Dr. Avadhut Dhange
Source: International Journal of Drug Delivery Technology (article, 2026-03-14)
Field: Materials Science — Biomaterials

Targeted Nanocarrier-Based Drug Delivery in Breast, Lung, and Pancreatic Cancers: A Systematic Review of Clinical and Translational Studies (2018–2025). Objectives: To evaluate the clinical and translational landscape of targeted nanocarriers in breast, lung, and pancreatic cancers (2018–2025), focusing on improving pharmacokinetics (PK) and addressing physiological barriers. Materials and Methods: We conducted this systematic review by following PRISMA 2020 guidelines. We limited our search to human clinical trials (Phase 1–3) and high-impact translational data published between January 2018 and December 2025. Results: Significant variation in pharmacological success was dependent on type of malignancy. We saw1.High success rate in breast cancer with median progression-free survival of 9.7 months for Sacituzumab govitecan in metastatic triple-negative breast cancer due to highly leaky vasculature and a strong Enhanced Permeability and Retention (EPR) effect. 2. Moderate success for lung cancer which requires inhalable nanocarriers with aerodynamic diameters of 1-5 micrometres to enter heterogeneous vasculature. 3. "Low success" for pancreatic cancer as it remains a challenge due to the dense desmoplastic stroma. But the 2024 FDA approval of NALIRIFOX was a major breakthrough due to the stroma-penetrating effect of this combination delivery. [8- 10, 14 ] But we identified an "EPR Paradox" where approximately only 0.7% of administered doses reached the tumour in humans despite preclinical success. Conclusion: Targeted nanomedicine is now moving towards "active", stimuli-responsive drug delivery and thus bridging the gap from research to practical application by using AI-driven design and by customising treatment plan. [10, 11, 16- 18] Nanocarriers ; Pancreatic cancer ; Translational research ; Clinical trial ; Breast cancer ; Drug delivery ; Targeted drug delivery ; Drug ; Targeted therapy Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Inhalation and Respiratory Drug Delivery
Authors: Sathyaraj Sankar lal | Sekar Kannan | Favas Edavankaran | Ujendra Kumar Komal
Source: Polymers for Advanced Technologies (article, 2026-01-01)
Field: Materials Science — Polymers and Plastics

Recent Advancements in Epoxy Resins: Imine, Transesterification, and Disulfide Vitrimer Systems ABSTRACT The exceptional dimensional stability, mechanical strength, and resistance to heat and chemicals have made epoxy resins essential materials in numerous applications, such as automotive and aerospace components, the appliance industry, decorative paints and coatings, electronic potting applications, biomedical devices, and industrial equipment. However, due to their highly crosslinked thermoset nature, epoxy resins are not reprocessable, repairable, or recyclable, which has led to a significant amount of material waste at the end of their service life. With increasing environmental awareness and cost pressures, there has been a growing demand over the past decade to develop epoxy systems that can be reprocessed through molding or remelting. In this context, vitrimers have emerged as a promising alternative, enabling, in principle, recyclability and reparability through dynamic covalent chemistry. These properties make vitrimers a potentially powerful class of sustainable polymer materials, extending beyond the use of slowly recyclable plastics. This paper provides a comprehensive overview of epoxy vitrimers, with particular emphasis on systems incorporating dynamic bonds from the imine, ester, and disulfide families, as well as composite formulations and the latest advances reported in this rapidly expanding field. Epoxy ; Thermosetting polymer ; Molding (decorative) ; Potting ; Polymer ; Heat resistance ; Automotive industry ; Composite number Polymer composites and self-healing ; Epoxy Resin Curing Processes ; Polymer Science and PVC
Authors: Shiwen Liu | Xiaoqing Lin | Jinping Guan
Source: ChemistrySelect (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Hyper‐Crosslinked Polymer Constructed by 1,1'‐Binaphthyl‐2,2'‐Diyl Hydrogenphosphate With Aromatic Rings and Hydrogen Bonding Donors for Rapid Dye Adsorption ABSTRACT A novel hyper‐cross‐linked polymer (HCP‐BNDHP) is synthesized via one‐pot Friedel–Crafts alkylation reaction by using 1,1'‐binaphthyl‐2,2'‐diyl hydrogenphosphate (BNDHP) as H‐bond donors and 1,4‐p‐dichlorobenzene as cross‐linker. The resulting polymer exhibits exceptional adsorption capabilities toward methylene blue (MB) with maximum adsorption capacities ( q m ) of 708 mg g −1 at room temperature. The polymer demonstrates rapid adsorption kinetics, achieving a removal efficiency of 94% for methylene blue within 60 min. The high adsorption performance of HCP‐BNDHP, supported by DFT theoretical calculations, indicates that the adsorption mechanism involves multiple interactions: hydrogen bonding between the nitrogen of MB and the hydrogen of HCP‐BNDHP, electrostatic interactions (especially under alkaline conditions), and π–π stacking interaction between the aromatic rings of the polymer and the dyes. Additionally, HCP‐BNDHP exhibits excellent reusability and structural stability, maintaining its adsorption performance over multiple cycles without significant degradation. This study provides valuable insights into the design of HCP with rich aromatic rings and functional groups, offering a promising strategy for the effective and rapid removal of organic dyes from wastewater. Adsorption ; Stacking ; Methylene blue ; Polymer ; Aromaticity ; Hydrogen bond ; Alkylation Covalent Organic Framework Applications ; Adsorption and biosorption for pollutant removal ; Chemical Synthesis and Characterization
Authors: Yuting Yang | Yaoyao Hou | L. Li | Jiaojiao Yang | Lin Zhang | Yabing He | Di Zhao
Source: Chemistry - An Asian Journal (article, 2026-02-01)
Field: Chemistry — Inorganic Chemistry

Azo‐Functionalized Zr‐MOF and Its Mixed Matrix Membrane for High‐Capacity Adsorption of Organic Dyes in Water The efficient removal of toxic organic dyes from wastewater is of great significance in water pollution remediation. In this work, an azo-functionalized Zr-MOF (UiO-67-BCDC) was successfully designed and synthesized. The successful modification of azo groups enables the formation of broader π-conjugated electron systems, thereby strengthening the π-π interactions between the MOF and dye molecules consisting of π-rich conjugated aromatic systems. UiO-67-BCDC achieves over 90% removal efficiency for small molecule dyes within 10 min. Under aqueous conditions at 313 K and pH = 7, optimal adsorption performance was achieved at an adsorbent dosage of 0.50 g/L, resulting in an adsorption capacity of 710.27 mg/g for Basic Blue 3 (BB-3). The maximum adsorption capacity of UiO-67-BCDC toward BB-3 is 621.68 mg/g at 303 K, approximately 1.2 times that of UiO-67. To prevent agglomeration and loss of powdery MOFs, the UiO-67-BCDC@SA membrane was made with sodium alginate (SA), achieving a BB-3 adsorption capacity of 507.04 mg/g. This study demonstrates an effective strategy for dye removal by azo functionalization and membranization, producing a high-capacity adsorbent with exceptional performance. Adsorption ; Aqueous solution ; Wastewater ; Organic dye ; Membrane ; Molecule ; Surface modification ; Congo red Metal-Organic Frameworks: Synthesis and Applications ; Adsorption and biosorption for pollutant removal ; Covalent Organic Framework Applications
Authors: Rui Li | Rubing Zhang | Mo Xian | Huibin Zou
Source: Advanced Synthesis & Catalysis (article, 2026-02-02)
Field: Chemistry — Organic Chemistry

Biocatalytic Nitration of Aromatic and Heterocyclic Compounds: Current Status and Future Prospects Nitro compounds are widely utilized as value added pharmaceuticals and explosives, the majority of which contain a nitro group on an aromatic or heterocyclic ring. Nitration of aromatic or heterocyclic rings typically relies on well‐established chemical methods, but the harsh conditions, unsatisfying selectivity, and low efficiency need to be solved for practical application. In contrast, biocatalytic nitration offers a promising alternative in the preparation of nitro compounds with complex aromatic and heterocyclic structures. The earliest nitrifying enzymes were found in the metabolic pathways of several natural products having aromatic or heterocyclic nitro groups. With evolved and engineered nitrifying enzymes, bio‐nitration can be achieved for the preparation of a broader range of unnatural nitro group containing compounds. This study provides a comprehensive summary of the representative nitro compounds having nitro groups on the aromatic and heterocyclic rings, the associated nitrifying enzymes, and the characteristics of representative nitrifying enzymes which present specific nitration mechanisms. This study also discusses challenges with current bio‐nitration techniques and proposes future opportunities for the application of bio‐nitration as a powerful tool in the synthesis of natural and unnatural nitro compounds. Nitration ; Nitro ; Nitro compound ; Organic synthesis ; Electrophilic aromatic substitution ; Biocatalysis Chemical Synthesis and Reactions ; Oxidative Organic Chemistry Reactions ; Synthesis and Biological Activity
Authors: Jieying Hu | Zhihua Li | Zhi‐Qing Lin | Lai‐Hon Chung | Ying Wu | Jun He
Source: Advanced Functional Materials (article, 2026-01-30)
Field: Materials Science — Materials Chemistry

Enhancing Proton Conductivity in Covalent Organic Frameworks: The Dual Role of Azole in Enriching Proton Carriers and Inducing Structural Tautomerization ABSTRACT This study explores a novel approach to enhance proton (H + ) conduction in covalent organic frameworks (COFs), key to advancing proton exchange membrane fuel cells (PEMFCs). Traditional strategies to improve H + conductivity involve increasing carrier concentration or optimizing conduction pathways, but these approaches are often applied separately. Here, azole‐induced tautomerization is proposed as a combined strategy that both boosts H + carrier density and improves conduction via active ordering within COF pores. Specifically, loading imidazole into the pristine thiourea‐bridged COF ( COF‐S ) transformed it from an insulator into a highly conductive material, boosting its H + conductivity by 5 orders of magnitude and yielding the proton‐conducting COF‐S‐T . Spectroscopic analyses reveal greater tautomerization in COF‐S‐T than in other analogues reported in this work, with solid‐state pulsed‐field gradient nuclear magnetic resonance (PFG‐NMR) indicating a more ordered arrangement of H + carriers. Complementary density functional theory (DFT) and molecular dynamics (MD) simulations provide insight into the mechanisms, demonstrating how azole‐induced tautomerization promotes H + conduction at both microscopic and dynamic levels. This work introduces an unprecedented way for manipulating guest molecules to achieve active ordering of H + carriers, thereby significantly advancing the development of high‐performance COFs for fuel cell applications. Tautomer ; Covalent bond ; Thermal conduction ; Covalent organic framework ; Proton ; Conductivity ; Density functional theory ; Molecule Covalent Organic Framework Applications ; Fuel Cells and Related Materials ; Advanced battery technologies research
Authors: Ziyang Liu | Xiang Yang | Xulin Zhou | Yiping Ning | Bingqing Wang | Aijuan Han | Yanjun Lin | Junfeng Liu | Xue Duan
Source: Nano Research (article, 2026-01-09)
Field: Materials Science — Materials Chemistry

Defect-rich Mg(OH) <sub>2</sub> nanosheets as high-performance antioxidants The development of highly efficient radical scavengers remains a substantial challenge in materials chemistry. Here, we report defect-rich Mg(OH)<sub>2</sub> nanosheets (d-Mg(OH)<sub>2</sub>), synthesized via rapid nucleation within a colloid mill, as a potent multifunctional antioxidant. Compared to commercial Mg(OH)<sub>2</sub> (c-Mg(OH)<sub>2</sub>), d-Mg(OH)<sub>2</sub> demonstrates markedly superior scavenging capabilities against a broad spectrum of radicals, including ·O<sub>2</sub>⁻, ·OH, ·NO, DPPH·, and ·Cl. Mechanistic investigations and density functional theory calculations reveal a dual-mode scavenging mechanism: hydrogen atom transfer for ·OH, ·NO, and ·Cl, and electron transfer for ·O<sub>2</sub>⁻ and DPPH·, with significantly reduced energy barriers on the defect-rich surface. We further demonstrate the material’s practical efficacy in scavenging intracellular reactive oxygen species and enhancing the thermal stability of polyvinyl chloride. This work establishes a defect-engineering approach to activate earth-abundant hydroxides as high-performance antioxidants, with promising applications in biomedicine and polymer stabilization. Scavenging ; Polymer ; Electron transfer ; Nucleation ; Density functional theory ; Thermal stability ; Colloid ; Hydrogen peroxide Magnesium Oxide Properties and Applications ; Layered Double Hydroxides Synthesis and Applications ; Aerogels and thermal insulation