jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Anđela Pustak | Aleksandra Maršavelski
Source: FEBS Open Bio (review, 2025-12-10)
Field: Materials Science — Biomaterials

Enzymatic degradation of biopolymers in amorphous and molten states: mechanisms and applications Plastic waste from fossil-derived polymers remains a major environmental challenge, driving interest in biopolymers and enzyme-enabled end-of-life strategies. This review synthesizes current understanding of how polymer structure and thermal state govern enzymatic degradability, with emphasis on semicrystalline architectures and state-dependent accessibility. Within the Keller-Flory two-phase framework, crystalline lamellae embedded in an amorphous matrix dictate water/enzyme diffusion, chain mobility, and hydrolysis kinetics. Enzymatic attack preferentially initiates in amorphous regions, producing characteristic biphasic behavior as amorphous domains erode faster than crystalline regions, leading to crystallinity enrichment and subsequent slowing of degradation. Thermal transitions further modulate this balance: near or above T<sub>g</sub>, segmental mobility and free volume rise, accelerating hydrolysis if enzymes remain stable; above T<sub>m</sub>, chain mobility is maximal, but enzyme stability typically limits feasibility. Processing and architecture also strongly influence outcomes: annealing increases crystallinity and slows mass loss, quenching suppresses crystallization and hastens degradation, random copolymerization disrupts packing and lowers T<sub>m</sub>, while block copolymers often degrade selectively by domain. Recent advances expand the operational window toward rubbery or near-molten states for low-melting aliphatic polyesters (e.g., PCL, PLGA, PEG-b-PLA), leveraging thermophilic/engineered hydrolases (cutinases, PETases, lipases, carboxylesterases) with demonstrated stability at 60-90 °C. Emerging strategies-including enzyme thermostabilization, AI-guided design, disulfide grafting, smart encapsulation, and in-situ enzyme embedding-enable self-degradation of materials and accelerate inside-out depolymerization under mild triggers. Integrating thermal analysis with polymer morphology and enzyme engineering offers a path to programmable, circular end-of-life for biopolymers, translating fundamental structure-property-reactivity relationships into practical enzymatic recycling and reduced environmental impact. Crystallinity ; Amorphous solid ; Polymer ; Polyester ; Depolymerization ; Crystallization ; Thermal stability ; Enzymatic hydrolysis biodegradable polymer synthesis and properties ; Polymer crystallization and properties ; Microplastics and Plastic Pollution
Authors: Danilo Ramos | Marı́a J. Aguirre | Francisco Armijo
Source: Polymers (article, 2025-10-08)
Field: Materials Science — Polymers and Plastics

Electropolymerization of 5-Indolylboronic Acid: Morphological, Spectroscopic, and Electrochemical Characterization with Perspective Toward Functional Applications Poly(5-indolylboronic acid) was synthesized electrochemically via cyclic voltammetry using various electrodes, including screen-printed carbon electrodes, glassy carbon electrodes, highly oriented pyrolytic graphite, and 304 stainless steel. This study provides a thorough analysis of the resulting conducting polymer's electrochemical behavior, morphological and structural characteristics, and potential applications. The following techniques were employed: cyclic voltammetry, electrochemical impedance spectroscopy, Fourier-transform infrared spectroscopy, Raman spectroscopy, and field-emission scanning electron microscopy. The polymer exhibits pH-dependent redox activity within the pH range of 4-10, displaying Nernstian behavior and achieving a specific areal capacitance of 0.234 mF∙cm<sup>-2</sup> on an SPCE electrode. This result highlights the electrode's efficiency in terms of charge storage. Impedance data indicate that the modified electrodes demonstrate a substantial decrease in charge transfer resistance and improved interfacial conductivity compared to bare electrodes. Contact angle measurements show that the presence of boronic acid groups makes the polymer hydrophilic. However, when 5PIBA was incubated in the presence of molecules containing hydroxyl groups or certain proteins, such as casein, no adsorption was observed. This suggests limited interaction with functional groups such as amino, hydroxide, and carboxyl groups present in these molecules, indicating the potential application of the polymer in biocorrosion. 5PIBA forms homogeneous, stable, and electroactive coatings on various substrates, making it a promising and versatile material for electrochemical technologies, and paving the way for future functionalization strategies. Cyclic voltammetry ; Pyrolytic carbon ; Electrochemistry ; Dielectric spectroscopy ; Conductive polymer ; Raman spectroscopy ; Glassy carbon ; Adsorption ; Polymer Conducting polymers and applications ; Electrochemical sensors and biosensors ; Electrochemical Analysis and Applications
Authors: Daniil Poletaev | Artem Oganov
Source: ArXiv.org (article, 2025-12-31)
Field: Materials Science — Materials Chemistry

SSCHA-based evolutionary crystal structure prediction at finite temperatures with account for quantum nuclear motion Accurate crystal structure prediction (CSP) at finite temperatures with quantum anharmonic effects remains challenging but very prominent in systems with lightweight atoms such as superconducting hydrides. In this work, we integrate machine-learned interatomic potentials (MLIPs) with the stochastic self-consistent harmonic approximation (SSCHA) to enable evolutionary CSP on the quantum anharmonic free-energy landscape. Using LaH$_{10}$ at 150 GPa and 300 K as a test case, we compare two approaches for SSCHA-based CSP: using light-weight active-learning MLIPs (AL-MLIPs) trained on-the-fly from scratch, and foundation models or universal MLIPs (uMLIPs) from the Matbench project. We demonstrate that AL-MLIPs allow to correctly predict the experimentally known cubic Fm$\bar{3}$m phase as the most stable polymorph at 150 GPa but require corrections within the thermodynamic perturbation theory to get consistent results. The uMLIP Mattersim-5m allow to conduct SSCHA-based CSP without requiring per-structure training and even get correct structure ranking near the global minimum, though fine-tuning may be needed for higher accuracy. Our results show that including quantum anharmonicity simplifies the free-energy landscape and is essential for correct stability rankings, that is especially important for high-temperature phases that could be missed in classical 0 K CSP. The proposed approach extends the reach of CSP to systems where quantum nuclear motion and anharmonicity dominate. Anharmonicity ; Crystal structure prediction ; Quantum ; Stability (learning theory) ; Perturbation (astronomy) ; Perturbation theory (quantum mechanics) ; Harmonic Machine Learning in Materials Science ; Quantum many-body systems ; Quantum, superfluid, helium dynamics
Authors: М. И. Воронова | О. В. Суров
Source: chemistry of plant raw material (article, 2025-06-02)
Field: Materials Science — Biomaterials

PREPARATION OF NANOCRYSTALLINE CELLULOSE IN A BUTANOL ENVIRONMENT Nanocrystalline cellulose (NCC) was obtained from sulfate cellulose in the presence of a sulfuric acid catalyst in the environment of butanol isomers: butanol-1, butanol-2, isobutanol, and tert-butanol. It was found that under the given synthesis conditions (0.025 g/ml concentration of sulfate cellulose suspension, temperature of 50 °C, duration of 2 hours), the maximum NCC yield of 60% was achieved in butanol-1 at a sulfuric acid concentration of 55%. The physicochemical properties of the synthesized NCC were studied. The size and shape of NCC particles were determined, their surface charge, the degree of polymerization were evaluated, elemental and X-ray phase analysis were carried out, and IR spectra of NCC films were analyzed. It was revealed that the properties of NCC obtained in an alcoholic medium are similar to the properties of NCC obtained by sulfuric acid hydrolysis in water, with the exception of an increased content of surface sulfate groups. Nanocrystalline material ; Butanol ; Cellulose ; Materials science ; n-Butanol ; Chemical engineering ; 2-Butanol ; Nanotechnology ; Chemistry ; Organic chemistry ; Engineering ; Ethanol Advanced Cellulose Research Studies ; Lignin and Wood Chemistry ; Dyeing and Modifying Textile Fibers
Authors: M. I. Abd Elwahab | Wagih A. Sadik | Abdel-Ghafar El-Demerdash
Source: Proceedings of the International Conference of Theoretical and Applied Nanoscience and Nanotechnology (article, 2025-07-01)
Field: Materials Science — Materials Chemistry

Industrial Wastewater Treatment by using Nanocrystalline Photocatalysts Photocatalytic process plays an important role in wastewater treatment and is affected by contaminants, catalyst, and photoreactor and so on.Semiconductor materials are efficient photo-catalysts and widely applied for prevention and control of pollution.The catalytic efficiency is greatly influenced by the crystal structure, particle size, and effective surface area.Nano-TiO2 and Nano-ZnO present good catalytic activity because of the quantum size effect when the particle size becomes extremely small This work involves preparation and characterization of titanium dioxide and zinc oxide in nano-size.The prepared nanostructured titanium dioxide and Zinc oxide were characterized by Scanning Electron Microscopy (SEM), Transmission Electron Microscopy (TEM), and X-ray Diffraction (XRD).The photocatalytic performance of TiO2 and Zinc oxide nanoparticles were investigated by the decomposition of black 5 dye in an aqueous solution under UV light (254 nm) by different systems (UV/TiO2, UV/ZnO, using a slurry photochemical reactor.The photocatalytic degradation of Black 5 was found to increase with increasing TiO2 loading from 0.2 to 1.6 g/L.It was found that the photocatalytic degradation of Black 5 in the presence of irradiated TiO2 was enhanced in the presence of low concentrations of inorganic oxidants.This may be due to the trapping of the photogenerated conduction band electrons from TiO2 more efficiently than O2. Nanocrystalline material ; Wastewater ; Sewage treatment ; Materials science ; Industrial wastewater treatment ; Waste management ; Environmental science ; Process engineering ; Computer science ; Nanotechnology ; Environmental engineering ; Engineering Advanced Nanomaterials in Catalysis ; Water Quality Monitoring and Analysis
Authors: Kadek Ambara Jaya | Johny Wahyuadi Soedarsono | Yudha Pratesa | Rini Riastuti | Agus Kaban
Source: Eastern-European Journal of Enterprise Technologies (article, 2025-12-30)
Field: Chemistry — Analytical Chemistry

Development of a preliminary model for addressing naphthenic acid corrosion of ASTM A-335 P9 using an eco-enzyme green inhibitor on heavy-vacuum gas oil residue ASTM A-335 P9 is widely employed within the piping infrastructure of the crude distillation unit for the conveyance of heavy vacuum gas oil (HVGO) crude residue before subsequent downstream processing, owing to its high mechanical properties. Due to elevated operating temperatures, the presence of sulfur, the material remains vulnerable to naphthenic acid corrosion, which can compromise its structural and operational integrity. This study examines the material's response to the application of eco-enzyme as a green corrosion inhibitor (GCI) employing extensive several tests under naphthenic acid distillate which collected and processed from the heavy vacuum gas oil piping. optical emission spectroscopy (OES), ultraviolet-visible spectroscopy (UV-Vis), and Fourier rransform infra-red (FTIR) equipped with potentiodynamic polarization and electrochemical impedance spectroscopy (EIS) to dive into the corrosion resistance of EE inhibitor under the naphthenic acid extracts. Moreover, the scanning electronic microscopy and energy X-Ray dispersive (SEM-EDX) was utilized to reveal the surface morphology and the elemental identity of the retained inhibition mechanism. Based on the OES, the presence of Cr and Mo are highlighted with the composition of 9.135% and 0.894% which aligned with the 9Cr-1Mo material specification. The electronic transition of π-π* and n-π* transitions is in good agreement with the presence of aromatic -OH, C-H sp3, R-CHO, C=O, C-O and aromatic absorption at 525 nm, which correlates with peaks observed in FTIR spectra at 3200–3400, 2800–3000 cm-1. The high inhibition efficiency beyond 77% is correlated to the adsorption of the inhibitor that thermodynamically adheres to the Langmuir adsorption isotherm and applicable of model the HVGO system Naphthenic acid ; Vacuum distillation ; Corrosion ; Adsorption ; Corrosion inhibitor ; Distillation ; Dielectric spectroscopy ; Fourier transform infrared spectroscopy ; Infrared spectroscopy Petroleum Processing and Analysis ; Corrosion Behavior and Inhibition ; Catalysis and Hydrodesulfurization Studies
Authors: Wei Huang | Z. Y. Deng | S. Zhang | Jiahao Wang | Donghao Li | Jinhao Zhou | Miao Xie | Y. Zhou | Yueping Lai | Dan Zhao | Jianhua Chen | Ligang Huang | Yuhua Cheng | Liang‐Wen Feng | Cong Chen
Source: Research Square (preprint, 2025-11-04)
Field: Materials Science — Polymers and Plastics

Operando High-Resolution Swell Mapping for Mixed Ionic-Electronic Channel Swelling ; Bioelectronics ; Swell ; Channel (broadcasting) ; Electrolyte ; Conformable matrix ; Electrode ; Laser Doppler vibrometer Conducting polymers and applications ; Organic Electronics and Photovoltaics ; Advanced Sensor and Energy Harvesting Materials
Authors: Mete Karaboyun | Huru Rabia Gulec | Ersan Eyiler
Source: Journal of Applied Polymer Science (article, 2025-04-19)
Field: Materials Science — Biomaterials

Effects of Chain Microstructure and Monomer Content on the Degradation Behavior of Levulinic Acid‐Based Copolyesters ABSTRACT In this study, fully bio‐based poly(glycerol levulinate‐co‐glycerol malonate) (PGLGM) and poly(glycerol levulinate‐co‐propylene malonate) (PGLPM) random/block copolyesters were synthesized from glycerol, 1,3‐propanediol (PDO), levulinic acid (LA), and malonic acid (MA) via melt polycondensation. These copolyesters were designed for potential biomedical applications, where controlled degradation and optimized material performance are essential. The influence of chain microstructure and monomer content on the in vitro degradation properties of the copolyesters was investigated. Results showed that an increase in MA content in PGLGM copolyesters slowed degradation, with the 40/60 LA/MA ratio retaining 37.18% of its original mass after 8 weeks, whereas the 80/20 ratio retained 37.89% in only 1 week. In contrast, neat PGM degraded faster, with a mass retention of 47.29%. The introduction of PDO in PGLPM copolyesters accelerated degradation, with the 3‐block PGLPM retaining 71.17% of its mass after 8 weeks, compared to 49.74% for the random copolymer. Furthermore, a strong linear relationship between water uptake and mass loss was observed, suggesting that water absorption plasticized the copolymer, enhancing chain mobility and hydrolytic degradation. pH changes in the immersion solutions were consistent with the mass loss trends, with pH values falling below 7.0 after 7 days, further supporting the degradation process. These findings highlight the potential for tailoring the degradation behavior of PGLGM and PGLPM copolyesters through the manipulation of copolymer composition and structure, providing opportunities for customizable, environmentally friendly biomedical applications where controlled biodegradability is critical. Levulinic acid ; Degradation (telecommunications) ; Microstructure ; Monomer ; Materials science ; Chemical engineering ; Polymer chemistry ; Chain (unit) ; Chemistry ; Organic chemistry ; Polymer ; Composite material ; Catalysis ; Computer science biodegradable polymer synthesis and properties ; Carbon dioxide utilization in catalysis ; Polyoxometalates: Synthesis and Applications
Authors: Anna Elmanova | Martin Presselt
Source: ChemRxiv (preprint, 2025-06-30)
Field: Chemistry — Organic Chemistry

Efficient Conformer Identification with OpenBabel: A Benchmark Workflow Using Oligothiophenes and Y6 Identifying all energetically relevant conformers is crucial for accurate quantum chemical predictions of molecular and material properties. To address this, a variety of powerful tools and methods have been developed for efficiently exploring often vast conformational spaces. Among these is the open-source toolkit OpenBabel, which offers multiple conformer generation algorithms and user-adjustable parameters that can significantly affect search outcomes. In this study, we systematically investigate how different methods and parameter choices in OpenBabel influence the conformer search results, using oligothiophenes as model systems. Oligothiophenes are ideal reference compounds due to their well-characterized conformational landscapes and scalability to larger systems. Our workflow involves: (i) generating conformers with OpenBabel, (ii) clustering them based on geometric similarity, and (iii) optimizing the most energetically favorable representatives of each cluster using density functional theory (DFT). We further explore whether additional conformational space can be accessed by reinitiating OpenBabel searches from DFT-relaxed structures, thereby possibly identifying previously overlooked but energetically relevant conformers. Finally, we demonstrate the transferability of our workflow by applying it to the more complex and technologically important non-fullerene acceptor molecule Y6. This work provides a robust framework for selecting suitable OpenBabel parameters and developing reliable workflows for conformer identification through hierarchical clustering and DFT-based refinement. Benchmark (surveying) ; Workflow ; Identification (biology) ; Conformational isomerism ; Computer science ; Chemistry ; Combinatorial chemistry ; Organic chemistry ; Database ; Molecule ; Cartography ; Biology ; Geography Supramolecular Chemistry and Complexes ; Molecular Sensors and Ion Detection ; Medical Imaging Techniques and Applications
Authors: Andreas Hutzler | Andreas Körner | A. Morales | Birk Fritsch | Lena Fiedler | Justin T. Mulvey | Christian Göllner | Damien Alloyeau | Joseph P. Patterson | Paolo Malgaretti | Karl J. J. Mayrhofer | Serhiy Cherevko
Source: Research Square (preprint, 2025-10-20)
Field: Chemistry — Electrochemistry

Live imaging of silver nanostructures electrochemically dissolving at open circuit potential Electrocatalyst ; Electrode ; Electrochemistry ; Dissolution ; Nanoscopic scale ; Electrochemical energy conversion ; Nanostructure ; Electrochemical cell Electrochemical Analysis and Applications ; Advanced Electron Microscopy Techniques and Applications ; Force Microscopy Techniques and Applications
Authors: Pankaj Jangid | Srabanti Chaudhury
Source: Materials Horizons (article, 2025-12-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Stochastic dynamics of nanoparticle catalysis: a discrete-state perspective Recent advancements in single-molecule techniques have allowed researchers to investigate individual nanocatalysts, which exhibit inherent variations in size, shape, and surface properties, leading to unique and time-dependent catalytic behaviors. The heterogeneity in surface facets, defects, and structural dynamics further influences their performance, highlighting the importance of single-particle analysis in catalyst development. Recent theoretical studies using stochastic modeling have provided valuable insights into the microscopic dynamics of nanoparticle catalysis. This review systematically examines the impact of active site heterogeneity on reaction dynamics, the role of dynamic catalytic restructuring in enhancing efficiency, and the emergence of intra-particle catalytic cooperativity through charged hole dynamics. By integrating these theoretical advances, this review offers a comprehensive perspective on the microscopic mechanisms governing nanoparticle catalysis and suggests potential avenues for the rational design and understanding of more effective catalytic systems. Cooperativity ; Nanoparticle ; Stochastic dynamics ; Dynamics (music) ; Perspective (graphical) ; Catalysis Gold and Silver Nanoparticles Synthesis and Applications ; CO2 Reduction Techniques and Catalysts ; Diffusion and Search Dynamics
Authors: Alexander D. Pisarev
Source: Science and Engineering of Composite Materials (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Recent advances in carbon and ceramic composites reinforced with nanomaterials: Manufacturing methods, and characteristics improvements Abstract Recent years have witnessed a considerable increase in the production of novel types of nanomaterials and nanomaterial-modified matrices and surfaces. This article highlights the latest achievements (predominantly over the past 5 years) in the properties and manufacturing methods of nanostructured composites, with a particular focus on carbon and ceramic materials. The key parameters determining the effectiveness of nanofillers for reducing brittleness and increasing corrosion resistance, including that at high temperatures, in ceramic composites are discussed. Interphase effects play a decisive role in shaping the properties of nanocomposites. Research into the relationship between the structure of composites, particularly those based on ceramic materials as a matrix, and the addition of carbon nanotubes, is promising. Thus, it has been shown that carbon nanomaterials significantly reduce the brittleness of ceramic and carbon composites, increasing their strength and durability. Ceramic ; Brittleness ; Carbon fibers ; Nanomaterials ; Corrosion ; Interphase Carbon Nanotubes in Composites ; Graphene research and applications ; Nanotechnology research and applications
Authors: Quentin Gromoff | Magali Benoit | Jacek Goniakowski | Carlos R. Salazar | Julien Lam
Source: SPIRE - Sciences Po Institutional REpository (preprint, 2025-11-24)
Field: Materials Science — Materials Chemistry

Growth driven phase transitions in Zinc Oxide nanoparticles through machine-learning assisted simulations This study investigates the formation of zinc oxide (ZnO) nanoparticles, a material of significant technological interest with complex structural properties, through atom-by-atom deposition modeling a process common in bottom-up synthesis. Our findings demonstrate that, although the body-centered tetragonal (BCT) structure is thermodynamically stable at equilibrium for small particle sizes, the deposition process induces a crystal-to-crystal phase transition into the more stable wurtzite (WRZ) phase. This transformation is facilitated by a specific redistribution of the nanoparticle ions, which effectively compensates the emerging polar facets at the moment of transition. These insights offer a deeper understanding of oxide nanoparticle formation, which should ultimately help the design of materials with targeted structural features. Nanoparticle ; Zinc ; Redistribution (election) ; Phase transition ; Wurtzite crystal structure ; Tetragonal crystal system ; Phase (matter) ; Deposition (geology) Machine Learning in Materials Science ; Block Copolymer Self-Assembly ; nanoparticles nucleation surface interactions