jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Iuliia V. Voroshylova | Elisabete S.C. Ferreira | M. Natália D. S. Cordeiro
Source: Molecules (article, 2025-01-27)
Field: Chemistry — Organic Chemistry

Influence of Deep Eutectic Solvent Composition on Micelle Properties: A Molecular Dynamics Study This study investigates the structural and transport properties of SDS, CTAB, and SB3-12 micelles in three deep eutectic solvents (DESs), Ethaline, Glyceline, and Reline, using molecular dynamics (MD) simulations. The influence of solvent composition on micelle morphology, interactions, and dynamics was explored, revealing key differences driven by the DES environment. Structural analyses, including eccentricity and radius of gyration, demonstrated that micelle shape and compactness vary significantly depending on the solvent. In Ethaline and Reline, larger micelles showed significant deviations from spherical shapes, while micelles in Glyceline became more spherical and compact, particularly those formed by SB3-12. Radial distribution functions highlighted different levels of micelle-solvent interactions, with SDS showing strong interactions with HBD components and SB3-12 exhibiting prominent self-interaction. According to hydrogen bonding analysis, micelles slightly disrupt the DES hydrogen bond network, with SB3-12 establishing the most significant hydrogen bond connections. The transport property analysis revealed that larger micelles have lower diffusion coefficients, whereas smaller micelles enhance DESs' component mobility. These findings advance the understanding of micelle behavior in DESs and also help in the optimization of DES-surfactant systems for applications such as electrodeposition, nanomaterial templating, and drug delivery. Future research will focus on surfactant interactions with surfaces to further improve these applications. Micelle ; Deep eutectic solvent ; Hydrogen bond ; Molecular dynamics ; Solvent ; Pulmonary surfactant ; Chemical engineering ; Radius of gyration ; Chemistry ; Chemical physics ; Materials science ; Eutectic system ; Organic chemistry ; Molecule ; Polymer ; Computational chemistry ; Aqueous solution Surfactants and Colloidal Systems ; Ionic liquids properties and applications ; Chemical and Physical Properties in Aqueous Solutions
Authors: Mozhgan Soltani | Nazanin AHMADZADEH | Hasti Nasiraei Haghighi | Niloufar Khatamian | Masoud Homayouni Tabrizi
Source: BMC Biotechnology (article, 2025-04-16)
Field: Materials Science — Biomaterials

Targeted cancer therapy potential of quercetin-conjugated with folic acid-modified nanocrystalline cellulose nanoparticles: a study on AGS and A2780 cell lines This study investigates the effects of quercetin-conjugated nanocrystalline cellulose/cetyltrimethylammonium bromide/folic acid nanoparticles (NCC/CTAB/FA NPs) on AGS and A2780 cancer cell lines, focusing on their cytotoxicity and antioxidant capacity. Dynamic light scattering (DLS) analysis revealed an average particle size of 388.70 nm, suitable for cellular uptake and release kinetics. The NCC/CTAB/FA NPs exhibited a rod and spherical morphology and uniform distribution, as confirmed by field emission scanning electron microscopy (FESEM). Fourier-transform infrared (FTIR) spectroscopy confirmed the successful synthesis and functional group integration, supporting the NPs' ability for drug delivery. The encapsulation efficiency value was 81.17%, demonstrating the effective incorporation of Quercetin. Cytotoxicity assays indicated significant reductions in cell viability for AGS and A2780 cells with IC<sub>50</sub> values of 3.2 µg/mL and 16.04 µg/mL, respectively, while HDF cells exhibited higher viability. Flow cytometry analysis revealed a dose-dependent induction of apoptosis in AGS cells, supported by changes in gene expression related to apoptosis and inflammation. Furthermore, antioxidant capacity assays demonstrated practical free radical scavenging abilities, with IC<sub>50</sub> values of 151.65 µg/mL for ABTS and 349.54 µg/mL for DPPH. NCC/CTAB/FA/Quercetin NPs exhibit promising characteristics for targeted cancer therapy and antioxidant applications. Conjugated system ; Folic acid ; Nanocrystalline material ; Biology ; Quercetin ; Cancer research ; Cancer ; Nanoparticle ; Materials science ; Cellulose ; Biochemistry ; Pharmacology ; Nanotechnology ; Internal medicine ; Genetics ; Medicine Nanoparticle-Based Drug Delivery ; Curcumin's Biomedical Applications ; Graphene and Nanomaterials Applications
Authors: Yibo Wang | Md. Sazzad Hossain | Tianlin Li | Yanwei Xiong | Cuong Le | Jesse Kuebler | Nagarajan Raghavan | Lucia Fernandez-Ballester | Xia Hong | Alexander Sinitskii | Martin Centurion
Source: Nature Communications (article, 2025-08-30)
Field: Chemistry — Inorganic Chemistry

Ultrafast dynamics of ferroelectric polarization of NbOI2 captured with femtosecond electron diffraction Two-dimensional ferroelectric materials like NbOI<sub>2</sub> have garnered significant interest, yet their temporal response and synergetic interaction with light remain underexplored. Previous studies on the polarization of oxide ferroelectrics have relied on time-resolved optical second harmonic generation or ultrafast X-ray scattering. Here, we probe the laser-induced polarization dynamics of NbOI<sub>2</sub> nanocrystals using ultrafast transmission electron diffraction and deflectometry. The deflection of the electron pulses is directly sensitive to the changes in the polarization, while the diffraction signal captures the structural evolution. Excited with a UV laser pulse, the polarization of NbOI<sub>2</sub> is initially suppressed for two picoseconds, then it recovers and overshoots, leading to a transiently enhanced polarization persisting for over 200 ps. This recovery coincides with coherent acoustic phonon generation, triggering a piezoresponse in the NbOI<sub>2</sub> nanocrystals. Our results offer a new method for sensing the ferroelectric order parameter on femtosecond time scales. Femtosecond ; Ultrashort pulse ; Ultrafast electron diffraction ; Polarization (electrochemistry) ; Ferroelectricity ; Electron ; Materials science ; Electron diffraction ; Diffraction ; Chemical physics ; Optoelectronics ; Nanotechnology ; Optics ; Physics ; Laser ; Chemistry ; Physical chemistry ; Dielectric ; Quantum mechanics Inorganic Chemistry and Materials ; Acoustic Wave Resonator Technologies ; Electronic and Structural Properties of Oxides
Authors: Qian Zhou | Minhui Yang | Shisheng Lin
Source: Advanced Functional Materials (article, 2025-01-17)
Field: Materials Science — Materials Chemistry

Liquid Water Molecular Connected Quantum Dots for Self‐Driven Photodetector Abstract The interactions between solid quantum dots (QDs) are weak as the excitons in QDs are difficult to be dissolved into electrons and holes, which limits the performance of QDs based photodetector. Herein, through putting QDs inside the water, it is intriguingly found that excitons are dissolved into electrons and holes by the interaction between QDs and water molecules, which further contribute to the formation of long‐range electron/hole transport channels within the water. At zero voltage bias, a transient photo‐polarized current is repeatedly produced, the specific responsivity and detectivity of liquid‐based photodetector with molybdenum disulfide (MoS 2 ) QDs aqueous suspension can reach 188.1 mA W −1 and 1.164 × 10 10 Jones with 820 nm illumination, respectively. The specific spectra of photodetectors can be promoted by selected QDs with different absorption peaks. Actually, the responsivity of liquid‐based photodetector with cadmium selenide (CdSe) QDs exhibits the most significant enhancement effect at the peak of exciton absorption wavelength of QDs, as much more excitons in QDs can be dissolved into electrons and holes. It is anticipated that the ability to dissolve excitons in QDs and form conducting channels by dynamic construction of water molecules will bring possibilities for high‐performance optoelectronic devices across a wide range of application scenarios. Materials science ; Photodetector ; Quantum dot ; Optoelectronics ; Nanotechnology ; Quantum ; Quantum mechanics ; Physics Diamond and Carbon-based Materials Research ; Graphene research and applications ; Nanowire Synthesis and Applications
Authors: Raja Selvaraj | Sahana Shetty | Gokulakrishnan Murugesan | Thivaharan Varadavenkatesan | Ramesh Vinayagam
Source: Discover Applied Sciences (article, 2025-06-18)
Field: Materials Science — Materials Chemistry

Sustainable synthesis of silver nanoparticles using Cynometra ramiflora leaf extract for methyl orange degradation Abstract This study presents an eco-friendly method to synthesize silver nanoparticles (AgNPs) utilizing the leaf extract of Cynometra ramiflora as a bio-reducing agent. A distinct 431 nm surface plasmon resonance signal confirmed the formation of AgNPs. SEM images portrayed uniformly distributed spherical nanoparticles with smooth surfaces. EDX analysis showed a prominent peak at 3 keV, confirming elemental silver. TEM analysis indicated that most AgNPs were 10–25 nm in size, with a mean size of 18.84 nm. XRD confirmed the face-centered cubic nature of the AgNPs. The d-spacing for the (111) plane was found to be 0.2287 nm, in agreement with standard reference values. FTIR analysis demonstrated signals at 3301, 1637, and 843 cm −1 , indicating the engagement of functional moieties in reducing and capping the AgNPs. The synthesized AgNPs had a high zeta potential (− 18.2 mV), revealing good stability. The AgNPs demonstrated excellent catalytic potential in the presence of NaBH 4 , degrading approximately 95% of methyl orange dye within 15 min, following a pseudo-first-order kinetic model with a kinetic constant of 0.186 min −1 . Silver nanoparticle ; Zeta potential ; Surface plasmon resonance ; Methyl orange ; Nuclear chemistry ; Nanoparticle ; Fourier transform infrared spectroscopy ; Chemistry ; Orange (colour) ; Reaction rate constant ; Analytical Chemistry (journal) ; Degradation (telecommunications) ; Materials science ; Chemical engineering ; Nanotechnology ; Kinetics ; Catalysis ; Photocatalysis ; Organic chemistry Nanoparticles: synthesis and applications ; Laser-Ablation Synthesis of Nanoparticles
Authors: Yong Jin | Kasper D. de Leeuw | David P. B. T. B. Strik
Source: Chemical Engineering Journal (article, 2025-06-06)
Field: Materials Science — Biomaterials

Co-fermentation of crotonate and chain elongation substrates towards mixed bioplastic/organic waste recovery Biobased biodegradable plastics, such as polyhydroxyalkanoates (PHA) and polylactic acids (PLA), are increasingly considered as alternatives to fossil-based plastics. While these materials are primarily promoted for biodegradation in industrial composting or anaerobic digestion facilities, their recycling within more closed material loops remains limited. The carboxylate platform is emerging as a promising approach for valorizing organic waste streams, including the microbial recycling of biodegradable plastics. This study explored fermentation conditions to stimulate open-culture bioprocesses using representative biodegradable plastic monomers and typical organic residual substrates processed within the carboxylate platform. 17 batch experiments were conducted with model substrates, including crotonate, ethanol, lactate, and short-chain monocarboxylates. After 28 days of incubation, single crotonate (100 mM) fermentation primarily yielded 105 ± 4 mM acetate and 41 ± 3 mM n -butyrate. Adding 100 mM short-chain monocarboxylates did not inhibit crotonate conversion at an initial pH of 7.0 but extended conversion time. The co-fermentation of 88 ± 10 mM crotonate, 178 ± 20 mM ethanol, and net supplied 39 ± 8 mM acetate under neutral pH conditions produced the highest yield of n -butyrate at 188 ± 17 mM (i.e., 16.5 ± 1.5 g/L), followed by 11 ± 5 mM n -caproate. Co-fermentation of crotonate, ethanol, and lactate was feasible at an initial pH of 5.5, predominantly yielding acetate and n -butyrate. The thermodynamic analysis further supported the bioenergetic feasibility of crotonate conversion and its co-fermentation with ethanol and lactate and showed ample possibilities to improve the fermentation processes. These findings underscore the potential of open-culture fermentation for converting mixed bioplastic and organic waste into carboxylates. • The first study on open-culture crotonate fermentation identified neutral pH as favorable. • Crotonate fermentation and ethanol-based chain elongation co-occurred at neutral pH. • Lactate-based chain elongation induced crotonate conversion at mild acidic conditions (5.5 < pH < 6.0). • Microbial recycling of biobased biodegradable plastics via the carboxylate platform is promising. Bioplastic ; Elongation ; Fermentation ; Biodegradable waste ; Chemistry ; Waste management ; Food science ; Materials science ; Engineering ; Ultimate tensile strength ; Metallurgy biodegradable polymer synthesis and properties ; Microplastics and Plastic Pollution ; Chemistry and Chemical Engineering
Authors: Matthew Chidozie Ogwu | Sylvester Chibueze Izah
Source: Frontiers in Fungal Biology (review, 2025-09-01)
Field: Materials Science — Materials Chemistry

Nanotechnology for fungal pathogen control in crops: innovations, public health impacts, and disease prevention Fungal pathogens continue to devastate global agriculture, causing significant crop losses, compromising food security, and posing emerging threats to public health. This paper critically examines the revolutionary role of nanotechnology-driven innovations in combating fungal diseases in crops, offering an integrative framework that bridges plant health, environmental sustainability, and human well-being. We synthesize recent advancements in agricultural nanomaterials, including silver, zinc oxide, and copper oxide nanoparticles, as well as green-synthesized nanoformulations. We examine their antifungal mechanisms, including membrane disruption, induction of oxidative stress, targeted delivery, and inhibition of spore germination. The review highlights how nanosensors can facilitate early detection of pathogens, while nano-enabled packaging and innovative delivery systems prevent post-harvest contamination and extend shelf life. Crucially, we underscore the public health benefits of reduced chemical pesticide use, lowered mycotoxin exposure, and the potential for mitigating antimicrobial resistance. The paper advances the discourse on environmentally responsible, high-precision disease control strategies in agriculture by linking nanotechnology to broader sustainability goals. Furthermore, we identify key challenges, including regulatory ambiguity, ecotoxicological concerns, and barriers to equitable adoption, especially among smallholder farmers in the Global South. This paper contributes a forward-looking agenda for integrating nanotechnology into holistic pest management systems through inclusive policies, interdisciplinary research, and stakeholder-driven implementation pathways. Overall, this review positions nanotechnology as a transformative tool in reengineering crop protection paradigms that align innovation with sustainability, resilience, and public health imperatives in the face of escalating global challenges. Disease control ; Fungal pathogen ; Public health ; Fungal disease ; Pathogen ; Biotechnology ; Disease prevention ; Disease ; Nanotechnology ; Medicine ; Engineering ; Biology ; Environmental health ; Immunology ; Materials science ; Microbiology ; Pathology Nanoparticles: synthesis and applications ; Microplastics and Plastic Pollution
Authors: Charan R. Nallapareddy | Thomas C. Underwood
Source: Nature Communications (article, 2025-06-04)
Field: Chemistry — Spectroscopy

Quantitative single-shot Supercontinuum-Enhanced Terahertz Spectroscopy (SETS) Single-shot terahertz (THz) spectroscopy probes sub-picosecond, non-repetitive events by combining the advantages of laser absorption with phase-sensitive interferometry. However, its usage as a quantitative tool is hindered by the chirp penalty of the spectral encoding scheme, where a narrow probe bandwidth distorts THz signals, limiting the bandwidth and spectral resolution of THz measurements. In this work, we introduce Supercontinuum-Enhanced Terahertz Spectroscopy (SETS), a method that leverages a broadband supercontinuum probe to overcome these challenges. SETS is shown to increase the usable bandwidth from 1.5 to 2.3 THz (based on the chirped pulse width and supercontinuum bandwidth), reduce signal distortion by 50%, and mitigate null frequencies. Experiments on argon plasma and water vapor, supported by modeling, show SETS enables simultaneous measurement of electron density, collision frequency, and absorption spectra. By mitigating core limitations of single-shot diagnostics, SETS offers a scalable path for quantitative, high-resolution measurements in dynamic, reactive media. Supercontinuum ; Terahertz radiation ; Terahertz spectroscopy and technology ; Spectroscopy ; Single shot ; Materials science ; Optoelectronics ; Optics ; Physics Spectroscopy and Laser Applications ; Photonic Crystal and Fiber Optics ; Terahertz technology and applications
Authors: Abdulaziz Alharbi | Mohamed Ghonimy
Source: Sustainability (article, 2025-05-21)
Field: Chemistry — Organic Chemistry

Environmental Benefits of Olive By-Products in Energy, Soil, and Sustainable Management This study aimed to evaluate the environmental benefits of utilizing by-products from olive farms and olive oil mills within the framework of sustainable resource management and the reduction in agricultural waste, through an integrated circular approach that involves composting and bioenergy recovery. A total of 10.7–11.2 t/ha of biomass, including pruning residues and olive pomace, was generated, with a utilization efficiency of 63.5–67.5%. The energy potential of olive biomass was highlighted through assessments that revealed a theoretical generation potential of approximately 96 GJ/ha (25–28 MW·h/ha), primarily from repurposed woody biomass and pomace. The environmental analysis showed a 50–60% reduction in greenhouse gas emissions compared to conventional disposal, due to avoided open burning, carbon stabilization via compost, and the displacement of fossil fuels. Economically, the circular strategy yielded a net benefit of ~70 $/ha, with revenues from bioenergy and compost exceeding processing costs. Soil organic matter increased from 1.3% to 1.5% after compost application, improving fertility and water retention. The waste reduction percentage reached ~65%, significantly decreasing the volume of unutilized biomass. These outcomes, confirmed through statistical and correlation analyses, demonstrate a robust model for circular agriculture that enhances energy self-sufficiency, mitigates the environmental impact, and supports economic and agronomic sustainability. The findings offer a replicable framework for transforming olive farming waste into valuable bioresources. Sustainability ; Environmental science ; Business ; Agroforestry ; Agricultural engineering ; Natural resource economics ; Environmental planning ; Engineering ; Economics ; Ecology ; Biology Edible Oils Quality and Analysis ; Oil Palm Production and Sustainability ; Nuts composition and effects
Authors: Denys Oliinyk | Tim Heymann | Lukas T. Henneberg | Anastasiya Bardziukova | Marvin Thielert | J Kjaergaard | Maximilian Zwiebel | Sabine Vasconez | Marc Oeller | Andreas Metousis | Enes Ugur | Edwin H. Rodriguez | Florian A. Rosenberger | Simon Schallenberg | Frederick Klauschen | Matthias Mann
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2025-06-01)
Field: Chemistry — Spectroscopy

nanoPhos enables ultra-sensitive and cell-type resolved spatial phosphoproteomics Abstract Mass spectrometry (MS)-based phosphoproteomics has transformed our understanding of cell signaling, yet current workflows face limitations in sensitivity and spatial resolution at sub-microgram inputs. Here, we present nanoPhos, a robust method that extends phosphoproteomics to nanogram scale, making it compatible with cell-type-resolved spatial analysis. It employs loss-less solid phase extraction capture (SPEC) for sample preparation, followed by automated phosphopeptide enrichment using Fe(III)-NTA cartridges. nanoPhos identifies over 57,000 unique phosphorylation sites from 1 µg cell lysate and over 4,000 from only 10 ng, a hundred-fold improvement from recent protocols. Combined with Deep Visual Proteomics (DVP), it enables region- and cell-type resolved phosphoproteomics of mouse brain tissue with spatial fidelity and a depth of 13,000 phosphosites from only 1000 cell shapes. This establishes nanoPhos as a versatile and ultra-sensitive platform that extends DVP to post-translational modifications and opens up for cell-type-specific signaling analysis in intact tissue. Phosphoproteomics ; Computational biology ; Nanotechnology ; Computer science ; Cell biology ; Biology ; Materials science ; Phosphorylation Advanced Proteomics Techniques and Applications ; Biosensors and Analytical Detection ; Advanced biosensing and bioanalysis techniques
Authors: Simone Siriano | Alessandro Tassone | Lorenzo Melchiorri | Gianfranco Caruso
Source: International Journal of Heat and Mass Transfer (article, 2025-02-28)
Field: Materials Science — Materials Chemistry

Numerical investigation of liquid metal magneto-convection at high Grashof and Hartmann number in a prototypical water-cooled breeding blanket for fusion reactors The breeding blanket is one of the critical components of a nuclear fusion reactor. It must fulfill the dual tasks of producing tritium through the breeding reaction and extracting the thermal power generated by the fusion reaction. The EUROfusion consortium is developing the Water-Cooled Lead Lithium (WCLL) breeding blanket concept for the European DEMOnstrator fusion reactor, utilizing a liquid metal as the tritium breeder and pressurized water for thermal power extraction. The interaction between the electrically conducting liquid metal in a thermal convection regime and the plasma-confining magnetic field leads to the so-called magneto-convection phenomena. These phenomena impact component performance and are crucial in fusion reactors due to the presence of a strong magnetic field, significant heat flux, and a volumetric heat source within the blanket. In this study, the WCLL elementary cell is analyzed under more realistic conditions compared to previous studies. In particular, the analysis considers a complete bi-directional magnetic field topology and more realistic boundary conditions to represent the cooling system of the blanket plasma-facing part (first wall) under operational conditions. It is found that the bi-directional magnetic field reorganizes the convective cells from a large-scale coherent structure into smaller-scale structures, reducing the average velocity and dampening heat exchange. This, combined with the effect of the more realistic boundary conditions, results in a temperature increase of approximately 70 K compared to previous studies. • A bi-directional magnetic field breaks large convective cells to smaller scales. • Modeling FW cooling channels raises the max temperature by ≃ 30 K near the FW. • Inclined field and better boundary conditions raise max temperature by ≃ 70 K. • The max temperature ( ≃ 740 K) stays below the 823 K EUROFER limit. • Magneto-convection causes ≃ 55% of pressure drop due to flow recirculation. Blanket ; Grashof number ; Liquid metal ; Materials science ; Convection ; Natural convection ; Thermodynamics ; Mechanics ; Fusion ; Nuclear engineering ; Nusselt number ; Reynolds number ; Physics ; Composite material Fusion materials and technologies ; Nuclear reactor physics and engineering ; Nuclear Engineering Thermal-Hydraulics