jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yaxuan Deng | Zenghui Li | Ruikang K. Wang | Yue Shi
Source: Polymers (article, 2025-04-28)
Field: Materials Science — Biomaterials

Cellulose Nanocrystal and Polymer Composite Microspheres for Methylene Blue Adsorption In the present study, cellulose composite microspheres were synthesized based on the reversed-phase suspension method by introducing cellulose nanocrystals (CNCs) into polyacrylamide (PAM), followed by partial hydrolysis. Their adsorption performance for methylene blue (MB) dye in aqueous solution was investigated by varying the CNC content, pH value, and particle size of the microspheres, showing excellent removal efficiency and a good regeneration performance. In addition, the adsorption kinetics were determined in accordance with the quasi-secondary kinetic model, and the equilibrium isotherm performance followed the Langmuir adsorption model. This work provides a reliable experimental basis and solid theoretical foundation for the potential application of cellulose-based composite microspheres in the field of wastewater treatment. They are expected to represent a highly efficient adsorbent material and promote the development of related fields. Adsorption ; Polyacrylamide ; Chemical engineering ; Methylene blue ; Cellulose ; Materials science ; Langmuir adsorption model ; Aqueous solution ; Composite number ; Particle size ; Polymer chemistry ; Chemistry ; Composite material ; Organic chemistry ; Catalysis Advanced Cellulose Research Studies ; Adsorption and biosorption for pollutant removal ; Nanomaterials for catalytic reactions
Authors: Chunhui Wu | Xiaoling Wu | Zhou He | Youshi Zeng | Xinxin Chu | Wei Liu | Tao Li
Source: Nanoscale Advances (article, 2025-01-01)
Field: Chemistry — Inorganic Chemistry

A facile two-step synthesis of hollow MOF-74 for enhanced dynamic Xe/Kr separation Metal-organic frameworks (MOFs) with high-density uncoordinated open metal sites have been intensively investigated in Xe/Kr separation because of their strong and selective interaction with Xe. However, the dynamic Xe/Kr separation behavior of these MOFs is often unsatisfactory in practical applications due to slow diffusion kinetics. This work presents a facile two-step method to synthesize hollow Ni-MOF-74 particles with short diffusion lengths to enhance dynamic Xe/Kr separation. Unlike conventional sacrificial template approaches, where a crystalline MOF layer is directly grown on to the template surface, this method first rapidly deposits a metal-ligand complex layer under mild reaction conditions while the template undergoes simultaneous degradation. These poorly crystalline yet well-faceted hollow capsules are then reconstructed into crystalline hollow Ni-MOF-74 particles of the same morphology. Xe adsorption kinetics analyses show that the Xe diffusion rate of hollow Ni-MOF-74 was 1.5 times faster than that of solid Ni-MOF-74 despite their identical Xe and Kr adsorption capacity and selectivity. As a result, the enhanced diffusion kinetics of the hollow structure resulted in a steeper breakthrough curve and a 17% increase in breakthrough time than its solid counterpart during column separation of a Xe/Kr mixture. Separation (statistics) ; Materials science ; Metal-organic framework ; Xenon ; Metal ; Nanotechnology ; Chemical physics ; Chemical engineering ; Chemistry ; Physical chemistry ; Adsorption ; Organic chemistry ; Computer science ; Metallurgy Metal-Organic Frameworks: Synthesis and Applications ; Inorganic Fluorides and Related Compounds ; Catalytic Processes in Materials Science
Authors: Changqing Sun | Zixuan Ma | Wenxuan Fang | Shuyi Huang | Xinrong Guo | Xin Yu | Xi–Shi Tai | Xiangxue Wang | Wen Yao
Source: Small (article, 2025-11-17)
Field: Chemistry — Inorganic Chemistry

How Central Metal Ions in MOF Affect the Uranyl Elimination Performance: Insights from Experimental and Theoretical Studies Conventional strategies for enhancing the performance of metal-organic framework (MOF) adsorbents primarily focus on modifying functional groups, while the critical role of central metal ions remains underexplored. Herein, a definitive structure-activity relationship governing uranyl (U(VI)) elimination by engineering isomorphic HHTP MOFs (HHTP = 2,3,6,7,10,11-hexahydroxytriphenylene) with Zn<sup>2+</sup>, Ni<sup>2+</sup>, and Cu<sup>2+</sup> centers is revealed. Advanced characterization confirms that the identity of the metal dictates electronic configurations and binding thermodynamics without altering crystallographic topology. Remarkably, Zn-HHTP achieves a record U(VI) uptake capacity of 458.73 mg·g<sup>-1</sup>, surpassing Ni-HHTP (441.27 mg·g<sup>-1</sup>) and Cu-HHTP (317.24 mg·g<sup>-1</sup>), coupled with ultrafast kinetics (80 min) and exceptional selectivity. Mechanistic studies reveal that the optimal electronegativity (χ = 1.65) of Zn<sup>2+</sup> endows it with superior Lewis acidity, facilitating enhanced charge transfer (Δq = 0.065 e<sup>-</sup>) via Zn─O─U coordination, as demonstrated by combined XPS analysis and DFT calculations. This lower electronegativity of Zn<sup>2+</sup> promotes greater electron acceptance from U-O, yielding a robust binding energy (E<sub>ads</sub> = -35.16 kcal·mol<sup>-1</sup>). This work establishes the modulation of central metal ions as a critical design paradigm for next-generation MOF adsorbents, positioning Zn-HHTP as a transformative material for high-efficiency radioactive wastewater remediation. Electronegativity ; Uranyl ; Binding energy ; X-ray photoelectron spectroscopy ; Adsorption ; Rational design ; Density functional theory ; Ion ; Electron transfer Metal-Organic Frameworks: Synthesis and Applications ; Radioactive element chemistry and processing ; Covalent Organic Framework Applications
Authors: Dmitriy A. Yablonskiy | Alexander L. Sukstanskii
Source: Scientific Reports (article, 2025-07-03)
Field: Chemistry — Spectroscopy

Quantum magnetization exchange through transient hydrogen bond matrix defines magnetic resonance signal relaxation and anisotropy in central nervous system The integrity of cellular membranes (lipid bilayers) and myelin sheaths covering axons is a crucial feature controlling normal brain structural and functional networks. Yet, in vivo evaluation of this integrity at the nanoscale level of the cellular membranes organization is challenging. Herein we explore the dual property of biological water in Central Nervous System (CNS), as one of the major stabilizing factors of cellular membranes, and the major source of MRI signal. We introduce the Basic Transient Hydrogen Bond (THB) model of the MR signal relaxation due to the quantum spin/magnetization exchanges within the THB Matrix encompassing water molecules and membrane-forming macromolecules. Our data show the existence of two THB Matrix components with distinct lifetimes - one in a few nano-second range, and another in the range of tens nanoseconds. Importantly, the former component facilitates longitudinal relaxation of MR signal, the latter contributes to its transverse relaxation and causes the anisotropy of MR signal relaxation. These distinct features offer opportunity to study nanoscale level microstructure of cellular membranes. Furthermore, the ability to differentiate distinct THB Matrix components based on their MR signal relaxation properties can be fundamental to identifying pathological changes and enhancing disease visibility on MRI scans. Anisotropy ; Transient (computer programming) ; Nuclear magnetic resonance ; Magnetic anisotropy ; Relaxation (psychology) ; Condensed matter physics ; Magnetization ; Physics ; SIGNAL (programming language) ; Magnetic resonance imaging ; Quantum mechanics ; Computer science ; Magnetic field ; Medicine ; Neuroscience ; Biology Advanced NMR Techniques and Applications ; Advanced MRI Techniques and Applications ; Electron Spin Resonance Studies
Authors: Lallie Quemeras | Manon Fernandez | Guillaume Couégnat | Mattéo Gaget | Thomas Vandellos | Francis Rébillat
Source: Journal of the European Ceramic Society (article, 2025-02-23)
Field: Materials Science — Ceramics and Composites

Oxidation damage mechanisms of the CMC/Si/YDS system at high temperature: Kinetic, morphological and mechanical characterization Materials science ; Kinetic energy ; Characterization (materials science) ; Chemical engineering ; Nanotechnology Advanced ceramic materials synthesis ; High-Temperature Coating Behaviors ; Semiconductor materials and devices
Authors: Chuhan Zhang | Zefeng Li | Zipeng Hu | Mark R. Krumholz
Source: Monthly Notices of the Royal Astronomical Society (article, 2025-02-04)
Field: Chemistry — Analytical Chemistry

Understanding the mechanisms behind the distribution of galactic metals ABSTRACT The evolution and distribution of metals within galaxies are critical for understanding galactic evolution and star formation processes, but the mechanisms responsible for shaping this distribution remain uncertain. In this study, we carry out high-resolution simulations of an isolated Milky Way-like galaxy, including a star-by-star treatment of both feedback and element injection. We include seven key isotopes of observational and physical interest, and which are distributed across different nucleosynthetic channels – primarily asymptotic giant branch stars (N, Ba, Ce), supernovae (O, Mg, S), and Wolf–Rayet stars (C) show measurably different correlation statistics in space and time and their fluctuations. This difference arises from the distinct ejection mechanisms associated with each nucleosynthetic process. The large-scale properties ensure that different elements, despite having different nucleosynthetic origins, are highly correlated with one another (&amp;gt;0.85 for all, &amp;gt;0.99 for same origins), and their spatial correlations vary together in time. However small-scale variations naturally break elements into distinct nucleosynthetic familiars, with elements originating from the same channels correlating better with each other than with elements from different origins. Our findings suggest both challenges and opportunities for ongoing efforts to use chemical measurements of gas and stars to unravel the history and physics of galaxy assembly. Physics ; Astronomy ; Distribution (mathematics) ; Astrophysics ; Astrobiology Heavy Metals in Plants
Authors: Eyyüp Karaoğul | Gencay Sarıışık | Ahmet Sabri Öğütlü
Source: Sustainability (article, 2025-02-24)
Field: Materials Science — Biomaterials

Bio-Hybrid Films from Chirich Tuber Starch: A Sustainable Approach with Machine Learning-Driven Optimization This study investigates the potential of Chirich (Asphodelus aestivus) tuber, one of Turkey’s natural resources, for sustainable bio-hybrid film production. Bio-hybrid films developed from Chirich tuber starch in composite form with polyvinyl alcohol (PVOH) were thoroughly examined for their physical, mechanical, and barrier properties. During the production process, twin-screw extrusion and hydraulic hot pressing methods were employed; the films’ optical, chemical, and barrier performances were analyzed through FT-IR spectroscopy, water vapor permeability, solubility, and mechanical tests. To evaluate the films’ durability against environmental factors and model their properties, advanced computational model algorithms such as Gradient Boosting Regression (GBR), Random Forest Regression (RFR), and AdaBoost Regression (ABR) were utilized. The results showed that the GBR algorithm achieved the highest accuracy with 99.92% R2 and presented the most robust model in terms of sensitivity to environmental factors. The results indicate that Chirich tuber-based bio-hybrid films exhibit significantly enhanced mechanical strength and barrier performance compared to conventional corn starch-based biodegradable polymers. These superior properties make them particularly suitable for industrial applications such as food packaging and medical materials, where durability, moisture resistance, and gas barrier characteristics are critical. Moreover, their biodegradability and potential for integration into circular economy frameworks underscore their environmental sustainability, offering a viable alternative to petroleum-derived plastics. The incorporation of ML-driven optimization not only facilitates precise property prediction but also enhances the scalability of bio-hybrid film production. By introducing an innovative, data-driven approach to sustainable material design, this study contributes to the advancement of bio-based polymers in industrial applications, supporting global efforts to mitigate plastic waste and promote environmentally responsible manufacturing practices. Starch ; Artificial intelligence ; Computer science ; Materials science ; Machine learning ; Food science ; Biology Nanocomposite Films for Food Packaging
Authors: Lan Liang | Rui Wang | Yongsheng Xu | Ning Li | Yanshan Wang | Wenchao Peng | Zhanjun Cheng | Beibei Yan | Guanyi Chen | Li’an Hou
Source: Journal of Colloid and Interface Science (article, 2025-04-18)
Field: Materials Science — Materials Chemistry

Revisit the actual roles of catalytic sites in a Fenton-like system Catalysis ; Chemistry ; Chemical engineering ; Environmental chemistry ; Organic chemistry ; Engineering Catalytic Processes in Materials Science ; Electrocatalysts for Energy Conversion ; Advanced oxidation water treatment
Authors: Saba Daliran | Seyedeh Fatemeh Hosseini | Ali Reza Oveisi | Esmael Sanchooli | Enrique Rodrı́guez-Castellón | Daniel Ballesteros-Plata
Source: BMC Chemistry (article, 2025-07-17)
Field: Materials Science — Materials Chemistry

Sulfonic acid functionalized porous organic polymer as a heterogeneous catalyst for efficient pseudo four-component synthesis of dihydro-2-oxypyrroles A new sulfonated porous organic polymer (POP-SO3H) is synthesized through post-synthetic modification of (PSM) of the COF-366 through a two-step process: first, transformation of imine (C = N) functional groups into amine (C-N) linkages, followed by treatment of the amine groups with 1,3-propane sultone. Then, it was used for the first time as an efficient heterogeneous catalyst for the preparation of dihydro-2-oxo pyrroles under mild conditions. The nominal solid was characterized and confirmed by a variety of techniques such as FT-IR, PXRD, SEM/EDX, UV-Vis DRS, XPS, HRTEM, BET surface area and TGA/DSC. The catalytic performance of POP-SO3H was assessed and optimized in the pseudo four-component synthesis of dihydro-2-oxopyrroles. Accordingly, the optimal conditions were found to be 20 mg of POP-SO3H in methanol at room temperature for 1 h, giving the highest product yield of 92% of the desired product. The above procedure demonstrated remarkable advantages such as high product yields, operational simplicity, short reaction times, and excellent catalyst reusability (four consecutive cycles without significant loss of activity). The catalyst showed superior performance compared to the pristine COF and many existing systems, operating efficiently at room temperature with a relatively low catalyst loading. Component (thermodynamics) ; Sulfonic acid ; Catalysis ; Porosity ; Polymer ; Organic polymer ; Chemical engineering ; Organic component ; Materials science ; Polymer chemistry ; Organic chemistry ; Chemistry ; Engineering Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Porphyrin and Phthalocyanine Chemistry
Authors: B. Barrocas | Sofia Moreira Fernandes | Teresa Martins | Marta C. Lourenço | M. Conceição Oliveira | Ana C. Marques
Source: Journal of Sol-Gel Science and Technology (article, 2025-04-17)
Field: Chemistry — Organic Chemistry

Optimization of TiO2 loaded sol-gel derived MICROSCAFS® for enhanced minocycline removal from water and real wastewater Abstract A photocatalytic system consisting of TiO 2 nanoparticles supported on sol-gel derived silica-titania microspheres (MICROSCAFS ® ) was developed for sunlight-driven environmental remediation. This study focused on optimizing the TiO 2 nanoparticle content within the interconnected pores of MICROSCAFS ® to enhance its photocatalytic performance for the removal and degradation of the antibiotic minocycline in water, including real wastewater from a minocycline production plant. Among the various TiO 2 nominal loadings, the lowest (15 wt.%) led to the highest adsorption capacity (20%) in the dark, and to a complete photodegradation of minocycline within 30 min of solar irradiation, while unloaded MICROSCAFS ® degraded only 20% in the same period. Two by-products were identified, which are classified as being much less toxic than minocycline through in silico toxicity studies. Scavenger experiments revealed that the main contributors for the minocycline photodegradation process were superoxide • O 2 – radicals, boosted by visible light-driven minocycline´s sensitization, followed by • OH and h + . Photocatalytic tests on the real wastewater confirmed the system’s effectiveness, achieving 100% degradation of minocycline and by-products within 30 and 120 min of irradiation, respectively. These results highlight the potential of sol-gel derived MICROSCAFS ® as support materials for photocatalysts, offering effective and scalable solutions for water treatment applications, while facilitating the recovery and reusability of the photocatalytic nanoparticles. Graphical Abstract Minocycline ; Wastewater ; Chemistry ; Environmental science ; Environmental engineering ; Antibiotics ; Biochemistry Nanomaterials for catalytic reactions ; Advanced Photocatalysis Techniques ; Advanced Nanomaterials in Catalysis
Authors: Aleena Raju | Subhiksha Jothish | Kokila Sakthivel | Shachi Mishra | R. Gana | Kotaro Kikushima | Toshifumi Dohi | Fateh V. Singh
Source: Royal Society Open Science (review, 2025-01-01)
Field: Chemistry — Organic Chemistry

Recent advances in metal-catalysed oxidation reactions Oxidation reactions are vital tools in synthetic organic chemistry. Oxidation of organic species such as alcohols, phenols, aldehydes and ketones provides synthetically valuable organic compounds, especially synthetic intermediates for several biologically active compounds. Some of these synthetic intermediates have shown their synthetic utility in the total synthesis of natural products. Several classical and modern synthetic approaches have been used to achieve these oxidation reactions. In this review article, various oxidation reactions achieved by metal catalysis are highlighted. Organic synthesis ; Catalysis ; Chemistry ; Phenols ; Organic chemistry ; Combinatorial chemistry ; Alcohol oxidation ; Metal ; Organic reaction ; Oxidation reduction ; Redox Oxidative Organic Chemistry Reactions ; Catalytic C–H Functionalization Methods ; Alkaloids: synthesis and pharmacology
Authors: Fahmida Akhter | Sumita Saznin Marufa | Sheikh Shohag | Hiroshi Nishino | Mohammad Sayed Alam | Md. Aminul Haque | Mohammad Mostafizur Rahman
Source: Royal Society Open Science (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Synthesis, antimicrobial evaluation, ADMET prediction, molecular docking and dynamics studies of pyridine and thiophene moiety-containing chalcones In this study, three pyridine- and four thiophene-containing chalcone derivatives were synthesized via Claisen-Schmidt condensation reaction, where five derivatives were new. Different spectral analyses (IR, <sup>1</sup>H NMR, HRMS) clarified the structures and these proposed compounds were screened for antimicrobial activity by the agar disc diffusion technique. Compound <b>1c</b> was conspicuously active against most of the bacterial and fungal strains. It displayed higher activity against <i>Bacillus cereus</i> (22.3 ± 0.6 mm), <i>Shigella sonnei</i> (43.3 ± 0.6 mm) and <i>Shigella boydii</i> (34.0 ± 1.0 mm) compared to the standard ceftriaxone (20.3 ± 0.6 mm, 40.3 ± 0.6 mm and 25.7 ± 0.6 mm, respectively). In addition, the exhibited inhibition zone of compound <b>1c</b> against all fungal strains was higher than that of the standard amphotericin B. All the newly synthesized derivatives satisfied the ADME properties, and no toxicological risks were found. All compounds were docked against three protein receptors with the range of binding affinity of -6.3 to -9.6 kcal mol<sup>-1</sup>. Molecular dynamics simulation was scrutinized further for compound <b>1c</b> in three protein-ligand complexes where root mean square deviation and root mean square fluctuation data were below 2 Å, proposing its stability inside and minimal structural changes. Moiety ; Thiophene ; Pyridine ; Docking (animal) ; Antimicrobial ; Combinatorial chemistry ; Chemistry ; Molecular dynamics ; Antifungal ; Stereochemistry ; Computational chemistry ; Computational biology ; Organic chemistry ; Biology ; Medicine ; Microbiology Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds ; Multicomponent Synthesis of Heterocycles
Authors: Jingzhao Cheng | Wang Wang | Shaowen Cao | Ya‐Qian Lan
Source: National Science Review (article, 2025-10-28)
Field: Materials Science — Materials Chemistry

Covalent organic framework-based heterojunction photocatalysts Photocatalysis, as a sustainable, green and low-cost technology that converts solar energy into chemical energy, holds great potential to address the issues of environmental pollution and energy shortages. However, the rapid charge recombination in semiconductors limits their potential for achieving high photocatalytic activity. Heterojunctions, including inorganic-inorganic, organic-inorganic, and organic-organic heterojunctions, have proven to be an effective strategy for inhibiting charge recombination. By virtue of the high crystallinity, tunable structure and accessible pore systems of covalent organic frameworks (COFs), COF-based heterojunction photocatalysts have shown appealing prospects for promoting solar-to-energy conversion by improving charge separation, enhancing light-harvesting ability and facilitating photoredox reactions. In this review, the state-of-the-art progress in COF-based heterojunction photocatalysts including their mechanism, classification, synthetic strategies and applications are summarized. In particular, the synergistic effect and charge transfer mechanism as well as the structure-activity relationships of COF-based heterojunctions are thoroughly reviewed. Finally, the challenges and outlooks of COF-based heterojunction photocatalysts are also discussed. It is believed that this review can stimulate inspiration for the future development of efficient COF-based heterojunction photocatalysts. Heterojunction ; Covalent bond ; Photocatalysis ; Charge (physics) ; Semiconductor ; Solar energy conversion ; Solar energy ; High energy Covalent Organic Framework Applications ; Advanced Photocatalysis Techniques ; Advanced oxidation water treatment