jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Stephen D. P. Fielden | Sean M. Collins | Matthew J. Derry | Caterina Ducati | Simon M. Fairclough | Alisha J. Miller | Rachel K. O’Reilly | Paul D. Topham
Source: ChemRxiv (preprint, 2025-05-12)
Field: Chemistry — Organic Chemistry

Kinetically controlled hetero-fusion is a systems-level behaviour of polymer nanoparticle populations Particle fusion is key for establishing communication between biological components. For this reason, whole cell fusion plays a crucial role in many processes, including infection, muscle formation and tissue repair. Analogous co-assembly between synthetic nanoparticles could similarly be developed as a communication mechanism. Previous approaches to control such co-assembly have relied on incorporating anisotropic recognition units onto particle surfaces to provide a thermodynamic driving force. Here we present a fundamentally different approach, where hetero-fusion between two populations of undecorated polymer nanoparticles is regulated using kinetic control. Fusion extent can be tuned simply by adjusting polymer chain length. Fusion was probed using an elemental tagging strategy for cryogenic scanning transmission electron microscopy combined with electron energy loss spectroscopy (cryo-STEM-EELS). Our results demonstrate the emergence of a complex process between populations of synthetic nanoparticles akin to communication. We anticipate such systems-level behaviour that results from hetero-fusion will enable future technologies. Fusion ; Nanoparticle ; Polymer ; Materials science ; Nanotechnology ; Chemical engineering ; Biological system ; Engineering ; Composite material ; Biology ; Philosophy Advanced Polymer Synthesis and Characterization ; Gold and Silver Nanoparticles Synthesis and Applications ; nanoparticles nucleation surface interactions
Authors: Rie TOMITA | Mingoo Jin
Source: CrystEngComm (article, 2025-01-01)
Field: Chemistry — Inorganic Chemistry

Construction of sterically bent π-conjugated arylene by implanting into bulky NHC Cu( <scp>i</scp> ) coordination polymers in crystalline media One-dimensional π-conjugated coordination polymers are promising platforms for tailoring solid-state physical properties through diverse coordination geometries and structural arrangements. Arylene ; Steric effects ; Bent molecular geometry ; Conjugated system ; Polymer ; Materials science ; Polymer chemistry ; Chemistry ; Stereochemistry ; Organic chemistry ; Aryl ; Composite material Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Catalytic Cross-Coupling Reactions
Authors: Yiao Wang | Bing Shi | Qianjin Xu | Hao Wang | Kunji Liu | CHUNZHONG LI | Jianhua Shen | Haibo Jiang
Source: Journal of Applied Polymer Science (article, 2025-12-22)
Field: Chemistry — Organic Chemistry

The Mechanism of Sulfur and Accelerator Activation by the Surface Atomic Structure of Zinc Oxide ABSTRACT Due to the environmental concerns associated with zinc oxide, there is growing momentum toward limiting its usage, particularly in the rubber tire industry. However, reducing ZnO content in tire manufacturing remains a significant challenge, primarily because the activation mechanism of ZnO has not yet been fully elucidated. In this work, three types of ZnO with different surface structures were synthesized, and the activation effects of various atomic structures on ZnO facets toward sulfur and the accelerator N‐cyclohexyl‐2‐benzothiazole sulfonamide (CBS), were studied through experiments and density functional theory calculations, ultimately converging on the same conclusions: Zn 2+ located in the outermost layer of the ZnO (0 0 1) facet can significantly facilitate the cleavage of S‐S bonds in sulfur and N‐S bonds in the accelerator CBS. The ZnO (1 0 0) facet comprises two energetically distinct surfaces: the high‐energy (H‐(1 0 0)) facet, which exposes two‐coordinate zinc, exhibits relatively high surface reactivity and moderately promotes the decomposition of sulfur and CBS; while the low‐energy (L‐(1 0 0)) facet, dominated by three‐ coordinate zinc, which is more prevalent but possesses lower surface reactivity. The prevalence of L‐(1 0 0) reduces the overall activation efficiency of ZnO (1 0 0) for sulfur and CBS decomposition. Sulfur ; Zinc ; Density functional theory ; Facet (psychology) ; Limiting ; Oxide ; Reaction mechanism ; Decomposition ; Reactivity (psychology) Sulfur-Based Synthesis Techniques ; Carbon dioxide utilization in catalysis ; Synthesis and Characterization of Pyrroles
Authors: John R. Dorgan | Michael Behrendt | Brandon D. Howard | Scott Calabrese Barton | Amit A. Gokhale | Samantha Au Gee
Source:  (article, 2025-01-01)
Field: Materials Science — Polymers and Plastics

Chemical Depolymerization of High- and Low-density Polyethylene Using Acid Treatments and Ozonation Economic depolymerization of polyolefins is largely limited to high temperature, energy intensive pyrolysis techniques. Achieving sustainable circularity for low-cost plastics requires inexpensive processes that are not energy intensive; two such promising candidates, acid treatment and ozonation, are investigated. These approaches are being investigated to create value-added products while minimizing the generation of carbon dioxide. The acid process utilizes a mixture of acids combined with a catalyst to oxidize high-density polyethylene (HDPE) to predominantly large molecular weight dicarboxylic acid products with acid numbers and mass yields ranging between 1.0-1.2 mmol/g and 70-110% (g product/g HDPE), respectively. The catalytic ozone technique processes low-density polyethylene (LDPE) to provide water-soluble dicarboxylic acids in yields up to 15% (g product carbon/ g LDPE carbon) and insoluble material at acid numbers averaging 2.4-4.8 mmol/g. Process optimization and the use of repeated stages can improve the carbon efficiency of these processes. Depolymerization ; Polyethylene ; Catalysis ; Pyrolysis ; Low-density polyethylene ; Carbon fibers ; Process (computing) Polymer crystallization and properties ; Carbon dioxide utilization in catalysis ; Polymer Science and PVC
Authors: Yasuhiro Kohsaka | Hanae Torisawa | Akane Kazama
Source: Polymer Journal (article, 2025-07-31)
Field: Chemistry — Organic Chemistry

Synthesis and polymerization of modified dehydroaspirin with increased stability and polymer solubility Abstract 2-Methylene-4H-benzo[d][1,3]dioxin-4-one, a cyclic hemiacetal ester prepared via the intramolecular esterification of acetyl salicylic acid, is an electron-rich vinyl monomer that can undergo radical polymerization to afford vinyl polymers with excellent thermal and mechanical properties. In this study, the aromatic ring was substituted with various substituents. Substitution with electron-donating groups resulted in instability and low yields, whereas substitution with two tert -butyl groups at the 6- and 8-positions increased the stability against moisture and reduced the reactivity in radical polymerization. Thus, the monomer afforded an almost ideal alternating copolymer with dimethyl maleate. Compared with the copolymers with nonsubstituted monomers, the copolymers with vinyl acetate presented a higher glass transition temperature, suggesting that the two tert -butyl groups effectively increased the thermal stability. Solubility ; Polymerization ; Polymer ; Polymer chemistry ; Chemistry ; Chemical engineering ; Materials science ; Polymer science ; Organic chemistry Synthetic Organic Chemistry Methods ; Synthesis and properties of polymers ; Advanced Polymer Synthesis and Characterization
Authors: Haotian Li | Jie Gu | Nan Shu | Guoqing He | He‐Gen Zheng | Chuanlei Zhang
Source: CrystEngComm (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Novel Ti@COF catalysts for the preparation of ultra-high molecular weight linear polyethylene A novel Ti@COF catalyst is employed for ethylene polymerization reactions. Linear polyethylene with a high relative molecular mass ( M w = 1.57 × 10 6 g mol −1 ) was synthesized at a low ethylene pressure (0.5 MPa). Catalysis ; Polyethylene ; Materials science ; Linear low-density polyethylene ; Ultra-high-molecular-weight polyethylene ; Chemical engineering ; Chemistry ; Composite material ; Organic chemistry Catalytic Processes in Materials Science ; Dendrimers and Hyperbranched Polymers ; Catalysis and Hydrodesulfurization Studies
Authors: Gui Xiao | Ying Liu | Shijia Wang | Qishun Guo | Xinpeng Xing | Wei Liu | Tao Jiang | Bing Yan
Source: Macromolecular Reaction Engineering (article, 2025-10-25)
Field: Chemistry — Organic Chemistry

Advanced Polyethylene Wax via Zinc‐Enhanced Metallocene Catalysis: Insights Into Molecular Weight Regulation Mechanisms ABSTRACT High‐end polyethylene wax (PE‐WAX) synthesized via ethylene polymerization is increasingly demanded for its superior physicochemical properties. Precise regulation of molecular weight and microstructure by metallocene catalysts remains a critical research focus. Herein, eight structurally distinct metallocene catalysts are systematically evaluated, with three optimal systems (M3, M4, M8) selected based on structure‐activity relationships. Zinc‐mediated chain transfer mechanisms and process optimization (Zn/Zr ratios, catalyst loading, temperature, pressure) are investigated through integrated experimental and density functional theory (DFT) studies. ZnEt 2 addition effectively reduces molecular weights to the PE‐WAX range (1000–10 000 g/mol), while revealing catalyst‐dependent sensitivities: M8 demonstrates exceptional zinc responsiveness due to optimal electronic‐steric synergy (smallest HOMO(Catalyst)–LUMO(ZnEt 2 ) gap ΔE = 0.094 eV, longest Zr‐C bond = 2.30 Å, shortest Zn‐C distance = 4.84 Å), enabling efficient chain transfer. Pressure exerts significant control over molecular weight (M8: 7.8 × 10 3 –2.26 × 10 4 g/mol) and branching density (1.3–9.1/1000C). DFT calculations confirm reduced kinetic barriers originate from synergistic electronic effects and spatial accessibility, establishing M8 as the premier catalyst for tunable PE‐WAX production. Metallocene ; Polyethylene ; Branching (polymer chemistry) ; Polymerization ; Catalysis ; Wax ; Post-metallocene catalyst ; Copolymer Organometallic Complex Synthesis and Catalysis ; Nanomaterials for catalytic reactions ; biodegradable polymer synthesis and properties
Authors: Mohammed M. Algaradah
Source: International Journal of Environmental Sciences (article, 2025-10-03)
Field: Chemistry — Inorganic Chemistry

Influence of Methanol Concentration on the Synthesis and Characteristics of Mesoporous Silica Nanoparticles: A DFT Reactivity Study This study explores the synthesis and comprehensive characterization of mesoporous silica nanoparticles (MSNs), with particular emphasis on the influence of methanol concentration and its electronic reactivity, examined through density functional theory (DFT). A modified Stöber method was employed, using tetramethoxysilane (TMOS) as the silica precursor, methanol (Me-OH) as the solvent, and dodecyltrimethylammonium bromide (C12TMABr) as the structure-directing agent. Systematic variations in the molar ratios of TMOS, deionized water (DI-W), sodium hydroxide (NaOH), and Me-OH were performed to elucidate their effects on particle formation. The resulting materials were characterized by Brunauer–Emmett–Teller (BET) surface area analysis, scanning electron microscopy (SEM), Fourier-transform infrared spectroscopy (FT-IR), and thermogravimetric analysis (TGA). DFT calculations provided molecular-level insight into the electron density distribution and local reactivity of the methanol–silica cluster. Specific carbon atoms (e.g., C8 and C13) were identified as reactive centers with high susceptibility to nucleophilic attack, highlighting methanol’s role in modulating hydrolysis and condensation pathways. Experimentally, variations in precursor concentrations and reaction parameters produced nanoparticles with tunable diameters (100–1301 nm), pore sizes (1.01–4.42 nm), and surface areas (815–1159 m².g-1). These findings advance the mechanistic understanding of mesoporous silica synthesis by linking reaction chemistry with structural outcomes. The demonstrated tunability of particle size, porosity, and surface area underscores the potential of MSNs for diverse applications, particularly in drug delivery and environmental remediation. Reactivity (psychology) ; Mesoporous silica ; Thermogravimetric analysis ; Methanol ; Nanoparticle ; Density functional theory ; Bromide ; Mesoporous material ; Particle size Zeolite Catalysis and Synthesis ; Catalytic Processes in Materials Science ; Mesoporous Materials and Catalysis
Authors: Shao‐Qiu Zheng | Si‐Qi Li | Dian‐Feng Chen
Source: Macromolecular Rapid Communications (article, 2025-12-21)
Field: Chemistry — Organic Chemistry

Anionic Ring‐Opening Polymerization of Thionolactones: Status and Perspectives Compared with the extensively studied radical and cationic ring-opening polymerizations (ROP), the behavior of thionolactones under anionic conditions (aROP) has long remained unclear, only recently coming to light through key breakthroughs. The aim of this Perspective is threefold: (1) to highlight the importance of sulfur-containing polymers and the historical challenges in accessing them; (2) to summarize state-of-the-art initiating systems that enable precise control over molecular weight and dispersity while allowing complete selectivity between thiocarbonyl retention and S/O isomerization; and (3) to offer perspectives on the broader development of thionolactone aROP, with a focus on mechanistic understanding, monomer design, and copolymerization strategies. Cationic polymerization ; Dispersity ; Monomer ; Copolymer ; Polymerization ; Polymer ; Radical polymerization ; Living anionic polymerization Advanced Polymer Synthesis and Characterization ; biodegradable polymer synthesis and properties ; Carbon dioxide utilization in catalysis
Authors: Anil Nikam | M Maithani | Akash Verma | Revathy Sundaram | Abhimanyu  Kumar Jha | Alka Mishra | Mohammed Altaf Ahmed | Ravi Pratap  Pulla
Source: Journal of Carcinogenesis (article, 2025-01-01)
Field: Materials Science — Polymers and Plastics

Design In Silico Docking And Polymeric Micelle Formulation Of New Benzothiazole Analogs As Antimicrobial Agents The emergence of multidrug-resistant pathogens necessitates the development of novel antimicrobial agents. Benzothiazole derivatives exhibit promising biological activity due to their versatile structural scaffold. In this study, new benzothiazole analogs were designed and evaluated for their binding affinity against bacterial target proteins through in silico docking studies. To enhance solubility, stability, and delivery efficiency, these compounds were incorporated into polymeric micelles. Docking results demonstrated significant binding interactions, indicating potential antimicrobial efficacy. The polymeric micelles displayed uniform particle size and high encapsulation efficiency, suggesting improved bioavailability. This integrative approach provides a platform for further experimental validation of benzothiazole analogs as effective antimicrobial agents. Benzothiazole ; In silico ; Antimicrobial ; Docking (animal) ; Micelle ; Rational design Synthesis and properties of polymers ; Synthesis of Tetrazole Derivatives
Authors: Shrikant B. Nikam | Prakash Alagi | Jiaxi Xu | Safa Alkhamis | Nikos Hadjichristidis
Source: ACS Polymers Au (article, 2025-08-28)
Field: Materials Science — Biomaterials

Organocatalytic Ring-Opening Polymerization of Methyl-Substituted Glycolides Aliphatic polyesters derived from the ring-opening polymerization (ROP) of cyclic esters offers access to sustainable, depolymerizable, and renewable materials. Herein, we report the first organocatalytic ROP of dimethyl glycolide (DMG) and tetramethyl glycolide (TMG), synthesized from biobased α-hydroxy acids via an acylation/cyclization pathway. Using a metal-free catalytic system comprising phosphazene base (P<sub>2</sub>-Et), thiourea (TU), and benzyl alcohol (BnOH) as the initiator, racemization-free poly-(dimethylglycolide) (PDMG) and poly-(tetramethylglycolide) (PTMG) were synthesized at room temperature. The resulting polyesters exhibited predictable molecular weights, low dispersity indices (<i>Đ</i> ≤ 1.25), and no transesterification, confirmed by <sup>1</sup>H NMR, SEC, and MALDI-TOF analyses. Mechanistic studies revealed distinct activation pathways: PDMG polymerization proceeds via TU imidate anion activation mechanism, while PTMG follows the conventional initiator/chain-end activation mechanism. Both polymerization processes demonstrated typical first-order kinetics. Computational modeling identified two key transition states (TSs) in the ROP mechanism: TS-1, involving the nucleophilic attack of BnOH on the carbonyl carbon of DMG or TMG, and TS-2, which involves the subsequent ring opening of the cyclic ester. Importantly, PDMG and PTMG can be quantitatively depolymerized into their respective monomers, enabling complete material recycling. This study establishes a sustainable approach for designing renewable polyesters with potential lifecycle management. Polymerization ; Ring (chemistry) ; Chemistry ; Polymer chemistry ; Organic chemistry ; Polymer biodegradable polymer synthesis and properties ; Carbon dioxide utilization in catalysis ; Polyoxometalates: Synthesis and Applications
Authors: Davide Vendrame | Giulia Bragaggia | Alessandro Dolmella | Giacomo Saielli | Mauro Carraro | Silvia Gross
Source: Journal of Materials Chemistry A (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Confined-space synthesis of Zr-, Ti-, and Ti–Zr-oxocluster-based hybrid nanoparticles as catalysts for H <sub>2</sub> O <sub>2</sub> -mediated oxidations Hybrid organic–inorganic nanoparticles were synthesized by incorporating Ti, Zr or Ti–Zr methacrylate-functionalised oxoclusters into a PMMA matrix through free-radical polymerisation within oil-in-water miniemulsion droplets. Catalysis ; Nanoparticle ; Materials science ; Space (punctuation) ; Chemical engineering ; Titanium ; Nanotechnology ; Chemistry ; Metallurgy ; Computer science ; Organic chemistry ; Engineering Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Catalysis and Hydrodesulfurization Studies
Authors: Oleksandr Tykhovskyi | Svitlana Kyrii
Source: WATER AND WATER PURIFICATION TECHNOLOGIES SCIENTIFIC AND TECHNICAL NEWS (article, 2025-12-28)
Field: Materials Science — Materials Chemistry

FUNCTIONAL COATINGS FOR REMOVING PERSISTENT ORGANIC POLLUTANTS IN WATER: CURRENT STATE OF THE ART REVIEW Persistent organic pollutants in water, including per- and polyfluoroalkyl substances, pesticides, dyes, and pharmaceutical residues, are difficult to remove due to their high chemical stability, mobility, and toxicity. Traditional approaches based on the use of bulk sorbents or catalysts are often ineffective due to system pressure drops, material losses, limited on-site regeneration, and difficult integration into compact modular units. This review summarises the current state of functional coatings as immobilised, regenerative and modular-ready platforms for reducing persistent organic pollutants. Adsorption coatings are discussed with a focus on MXenes, layered double hydroxide, metal-organic frameworks / covalent organic framewor films, N-doped carbons, and ion-imprinted polymers, highlighting trade-offs between capacity, selectivity, stability in water, and regeneration pathways. Catalytic coatings for advanced oxidation processes are considered in systems based on g-C3N4, TiO2, BiVO4/BiOBr photocatalysts, M–N–C materials for electro-Fenton processes, and perovskite oxides, with an emphasis on radical generation efficiency and stability in realistic aquatic environments. Antifouling and hydrophilic top layers, including PEG-type polymers and zwitterionic polymers, are considered as elements that ensure long-term efficiency by reducing organic and biological contamination. Finally, the role of carriers (ceramic monoliths, polymer ultrafiltration/reverse osmosis membranes, and metal or textile frames) and multilayer architectures is analysed in terms of adhesion, compatibility between layers, and scalable production. Key unresolved issues include coating durability, resistance to delamination, regeneration strategies that do not generate secondary waste, and harmonised metrics for comparing performance in complex water bodies. Coating ; Biofouling ; Corrosion ; Modular design ; Compatibility (geochemistry) ; Pollutant ; Adsorption ; Polymer Covalent Organic Framework Applications ; Advanced Photocatalysis Techniques ; Membrane Separation Technologies
Authors: Abdullah Alsaban | Waheed Al-Masry | Sajjad Haider | Asif Mahmood | Abdulrahman Bin Jumah
Source: Preprints.org (preprint, 2025-12-30)
Field: Chemistry — Inorganic Chemistry

A Comprehensive Review of Post-Synthesis Modification Techniques of Zeolite Y and Their Influence on Properties Zeolite Y has been considered as one of the most versatile materials that are used in catalysis, adsorption, and separation. However, its inherent microporosity often impedes the diffusion of reactants and products, thus constraining overall performance. This review systematically investigates the major post-synthetic modification strategies intended to mitigate these limitations and to refine the structural and physicochemical properties of zeolite Y. Particular focus is placed on the mechanisms and structural consequences of dealumination, desilication, ion exchange, and surface functionalization, each of which uniquely influences acidity, porosity, and framework stability. The synergistic combination of dealumination and desilication is especially highlighted for its capacity to generate hierarchical structures containing mesoporosity with optimal acidity robustness. Recent developments that integrate the use of microwave and ultrasound-enhanced methods are considered sustainable and energy-efficient solutions that offer accurate control over the framework transformation and shorten processing times. These post-synthetic advancements have led to hierarchical, multifunctional zeolite Y materials that show high levels of catalytic activity, enhanced adsorption capacity, and improved selectivity over a wide range of industrially related reactions. This review concludes how such modification techniques expand the functional range of zeolite Y, thereby enabling its use in new areas of application, including CO2 capture, biofuels production, and environmentally friendly catalytic processes. Future perspectives emphasize ongoing refinement of structure-function relationships, scalability of processes, and integration of modification methodologies to reinforce zeolite Y’s pivotal role in sustainable chemical manufacturing. Zeolite ; Environmentally friendly ; Adsorption ; Catalysis ; Sustainability ; Chemical process Zeolite Catalysis and Synthesis ; Carbon Dioxide Capture Technologies ; Catalysis for Biomass Conversion