jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Anand Prakash Dwivedi | Emad Iranmanesh | Katerina Sofokleous | Vassilis Drakonakis | Amin Hamed Mashhadzadeh | Maryam Zarghami Dehaghani | Boris Golman | Christos Spitas | Charalabos C. Doumanidis
Source: RSC Advances (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Predictive stochastic modeling of mechanically alloyed particle size and shape Mechanical alloying of bimetallic materials by ball milling produces particulate products where, aside from internal structure, the size and shape of particles is of importance for various applications. This article introduces real-time modeling tools for the particle species demographics of size and aspect ratio, their dynamic evolution and dependence on processing conditions. Its highlight is a simple, analytical stochastic model of external particle features based on statistical formulations of impact energetics, friction and plastic deformation effects, as well as bonding and fracture transformations of the particles during the process. The model is calibrated and validated experimentally by measurements on laboratory micrographs and literature data in low- and high-energy ball milling of Al-Ni powders at different molar ratios. Its size and shape predictions offer insights to population growth of particles through mechanical alloying phenomena for material design and optimization and process observation for real-time feedback control. Bimetallic strip ; Materials science ; Ball mill ; Particle size ; Nanostructure ; Particle (ecology) ; Ball (mathematics) ; Metallurgy ; Nanotechnology ; Chemical engineering ; Composite material ; Geometry ; Mathematics ; Engineering ; Geology Carbon Nanotubes in Composites ; Nanomaterials for catalytic reactions ; Advanced Theoretical and Applied Studies in Material Sciences and Geometry
Authors: Nicolas Gaudy | Mathieu Salanne | Céline Merlet
Source: ACS Nanoscience Au (article, 2025-02-07)
Field: Chemistry — Electrochemistry

Effect of Gold Substrate on the Interface between Graphene Monolayer and an Ionic Liquid The unique properties of graphene make it an ideal material for electrochemical studies, particularly of the electrochemical double-layer. However, experimental studies generally require depositing graphene on substrates like gold, that may affect the electronic structure of the electrode and thus the ions adsorption properties. This study explores the impact of gold substrates on graphene electrochemical behavior using molecular dynamics. Two systems were compared: graphene on gold (Gr@Au) and standalone graphene (Gr), with ionic liquid ([EMIM][TFSI]) as the electrolyte. The model accounts for the different metallic behavior of graphene and gold under the various applied potentials. Despite a similar electrolyte structure, the interfacial capacitance is affected, which can be attributed to different charge distributions within the electrode. The variations of the van der Waals and Coulomb energies also show some differences in the presence of gold, in particular for low potentials. Graphene ; Materials science ; Electrolyte ; Chemical physics ; Monolayer ; Ionic liquid ; Electrochemistry ; van der Waals force ; Electrode ; Substrate (aquarium) ; Adsorption ; Nanotechnology ; Molecule ; Chemistry ; Physical chemistry ; Organic chemistry Electrochemical Analysis and Applications ; Electrostatics and Colloid Interactions ; Conducting polymers and applications
Authors: V. V. Makarova | M. A. Mandrik | С. В. Антонов
Source: Pharmaceutics (article, 2025-07-03)
Field: Materials Science — Materials Chemistry

Laser Microinterferometry for API Solubility and Phase Equilibria: Darunavir as a Case Example <b>Background:</b> The solubility and phase behavior of APIs are crucial for the development of medicines and ensuring their stability. However, conventional experimental approaches often do not allow for the precise determination of phase transitions and solubility limits, especially for poorly soluble compounds. <b>Purpose:</b> The aim of this study was to demonstrate the possibility of using the laser microinterferometry method, traditionally used to define the phase equilibria of polymer systems, to determine the thermodynamic solubility of the APIs. <b>Methods:</b> Using laser microinterferometry, the thermodynamic solubility and phase behavior of amorphous darunavir were determined in various pharmaceutical solvents, including vaseline and olive oils, water, glycerol, alcohols (methanol, ethanol, isopropanol), glycols (propylene glycol, polyethylene glycol 400, polypropylene glycol 425, polyethylene glycol 4000), and ethoxylated polyethylene glycol ether obtained from castor oil in the temperature range of 25-130 °C. Dissolution kinetics was estimated at 25 °C. Hansen solubility parameter calculations were also performed for comparison. <b>Results:</b> Darunavir is practically insoluble in olive and vaseline oils. In water and glycerol, an amorphous equilibrium with an upper critical solution temperature was observed, and phase diagrams were constructed for the first time. In alcohols, glycols, and ethoxylated polyethylene glycol ether obtained from castor oil, darunavir showed high solubility, accompanied by the formation of crystalline solvates. Kinetic evaluation showed that the dissolution rate of darunavir in methanol is four times faster than in ethanol and thirty times faster than in isopropanol. Comparison of the obtained data with previously published and calculated values of solubility parameters demonstrates a good correlation. <b>Conclusions:</b> Laser microinterferometry has been demonstrated as a potential tool for determining the thermodynamic solubility of APIs. This method allows for directly observing the dissolution process, determining the solubility limits, and detecting phase transitions. These studies are necessary for selecting appropriate excipients, preventing the formation of undesirable solvates and predicting formulation stability, which are all critical factors in early-stage drug development and pharmaceutical formulation design. Solubility ; Polyethylene glycol ; Chemistry ; Dissolution ; Polyvinyl alcohol ; Methanol ; Phase (matter) ; Organic chemistry ; Darunavir ; Hildebrand solubility parameter ; Chromatography ; Chemical engineering Crystallization and Solubility Studies ; Drug Solubulity and Delivery Systems ; Pharmacological Effects of Natural Compounds
Authors: Kiana Bahrehmand | Sajad Moradi | Sara Rahmani | Elham Arkan | Faranak Aghaz
Source: Scientific Reports (article, 2025-07-11)
Field: Materials Science — Materials Chemistry

Sericin-coated MnO2@CeO2 nanocatalysts enable pH-responsive and synergistic vincristine delivery for lung cancer therapy The advancement of multifunctional nanocarriers is crucial for improving cancer treatment. This study explores the synthesis, characterization, molecular modeling, and in vitro evaluation of MnO<sub>2</sub>-based nanocatalysts (MnO<sub>2</sub>, MnO<sub>2</sub>@CeO<sub>2</sub>, and MnO<sub>2</sub>@CeO<sub>2</sub>-Vin-Ser) designed to enhance anticancer activity through synergistic mechanisms. Physicochemical analyses confirmed the successful incorporation of cerium oxide (CeO<sub>2</sub>), vincristine (Vin), and sericin (Ser) into MnO<sub>2</sub>, with sericin playing a vital role in improving nanocarrier stability in aqueous and biological environments. This stability enabled the controlled release of vincristine, ensuring prolonged therapeutic effects.In vitro studies on A549 lung cancer cells demonstrated concentration- and time-dependent cytotoxicity, with MnO<sub>2</sub>@CeO<sub>2</sub>-Vin-Ser exhibiting the highest potency. At 48 h, IC50 values decreased to 100 μg/ml, 50 μg/ml, and 25 μg/ml for MnO<sub>2</sub>, MnO<sub>2</sub>@CeO<sub>2</sub>, and MnO<sub>2</sub>@CeO<sub>2</sub>-Vin-Ser, respectively. Cellular uptake studies confirmed effective internalization of MnO<sub>2</sub>@CeO<sub>2</sub>-Vin-Ser at pH 6, mediated by charge reversal and sericin-facilitated endocytosis, leading to DNA damage and apoptosis. Apoptosis analysis revealed selective activation of apoptotic pathways with minimal necrosis, reducing inflammatory risks. Reactive oxygen species (ROS) measurements indicated oxidative stress induction by MnO<sub>2</sub>@CeO<sub>2</sub>, while sericin mitigated excessive ROS production. These findings highlight MnO<sub>2</sub>@CeO<sub>2</sub>-Vin-Ser as a promising nanoplatform for targeted, effective cancer therapy. Vincristine ; Sericin ; Nanomaterial-based catalyst ; Cancer ; Cancer research ; Chemistry ; Lung cancer ; Medicine ; Oncology ; Cyclophosphamide ; Internal medicine ; Chemotherapy ; Pathology ; Biochemistry ; Catalysis Advanced Nanomaterials in Catalysis ; Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics
Authors: Xiaona Sun | Yifan Hu | Chengbao Jiang | Shengxue Yang
Source: InfoScience. (article, 2025-11-08)
Field: Materials Science — Materials Chemistry

Optoelectronic synapses based on two‐dimensional transition metal dichalcogenides for neuromorphic applications Abstract With the rapid advancement of information technology and artificial intelligence, the energy efficiency bottleneck of the von Neumann architecture and the scaling limits of silicon‐based semiconductors are increasingly constraining improvements in computing performance. Neuromorphic computing, by emulating the cooperative behavior of neurons and synapses in the brain, enables the integration of computation and memory, offering a promising route toward next‐generation low‐power and high‐performance computing. As a key strategy for artificial synapse implementation, optoelectronic synapses exhibit ultrafast response, broad bandwidth, and contactless optical signal transmission, conferring significant advantages in information sensing, transmission, and storage. In particular, two‐dimensional (2D) transition metal dichalcogenides (TMDs) with their atomic‐scale thickness, tunable bandgaps, and outstanding optoelectronic properties provide an ideal material platform for highly integrated optoelectronic synaptic devices. This review presents a comprehensive overview of the fundamental concepts of artificial synapses and synaptic plasticity, examines the device architectures and operating mechanisms of optoelectronic synapses based on 2D TMDs along with their applications in neuromorphic visual systems and neuromorphic computing, and further discusses the key challenges and future research directions in this area. Neuromorphic engineering ; Key (lock) ; Bottleneck ; Von Neumann architecture ; Ultrashort pulse ; Scalability ; Synapse ; Plasmon ; Memristor 2D Materials and Applications ; Advanced Memory and Neural Computing ; Ferroelectric and Negative Capacitance Devices
Authors: Linzhe Zhang | Chengzhong Liu | Junying Han | Kai Sun | Yongqiang Feng
Source: Frontiers in Plant Science (article, 2025-10-08)
Field: Chemistry — Analytical Chemistry

SE-enhanced 1-D CNN with full-band hyperspectral imaging for rapid and accurate maize seed variety classification The proposed method offers an effective and efficient tool for high-throughput, non-destructive maize seed variety identification, with promising applications in seed quality control and precision breeding. Hyperspectral imaging ; Variety (cybernetics) ; Pattern recognition (psychology) ; Quality (philosophy) ; Image processing Spectroscopy and Chemometric Analyses ; Smart Agriculture and AI ; Water Quality Monitoring and Analysis
Authors: H. Takahashi | K. Yoshida | Akitoshi Nakano | Shintaro Ishiwata
Source: PRX Energy (article, 2025-07-29)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Enhanced Thermopower in a Magnetic Semiconductor <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow><mml:mi>Eu</mml:mi><mml:mi>Te</mml:mi></mml:mrow><mml:mn>4</mml:mn></mml:msub></mml:math> with Multiple Charge-Density-Wave Instabilities We investigate the layered magnetic semiconductor <a:math xmlns:a="http://www.w3.org/1998/Math/MathML" display="inline"><a:msub><a:mrow><a:mi>Eu</a:mi><a:mi>Te</a:mi></a:mrow><a:mn>4</a:mn></a:msub></a:math>, focusing on its intricate charge-density-wave (CDW) states near and above room temperature through single-crystal x-ray diffraction (XRD), magnetic, and thermoelectric measurements. The XRD measurement revealed that the CDW state inducing the polar lattice distortion persists even at 650 K, demonstrating its remarkable thermal stability. Notably, the Seebeck coefficient near room temperature reaches values exceeding 500 µV K<c:math xmlns:c="http://www.w3.org/1998/Math/MathML" display="inline"><c:msup><c:mi/><c:mrow><c:mo>−</c:mo><c:mn>1</c:mn></c:mrow></c:msup></c:math>. This large Seebeck coefficient, not fully captured by a simple band calculation, is comparable to those observed in heavy-electron semiconducting oxides, suggesting the importance of electron correlation and spin- and lattice instabilities. Furthermore, potentially reflecting the competition of two types of CDW state, the thermal conductivity near room temperature is as low as 0.02 W cm<e:math xmlns:e="http://www.w3.org/1998/Math/MathML" display="inline"><e:msup><e:mi/><e:mrow><e:mo>−</e:mo><e:mn>1</e:mn></e:mrow></e:msup></e:math> K<g:math xmlns:g="http://www.w3.org/1998/Math/MathML" display="inline"><g:msup><g:mi/><g:mrow><g:mo>−</g:mo><g:mn>1</g:mn></g:mrow></g:msup></g:math>. As a result, the thermoelectric figure of merit reaches 0.22 at 460 K. These findings establish <i:math xmlns:i="http://www.w3.org/1998/Math/MathML" display="inline"><i:msub><i:mrow><i:mi>Eu</i:mi><i:mi>Te</i:mi></i:mrow><i:mn>4</i:mn></i:msub></i:math> as a compelling platform to explore novel types of thermoelectric materials with multiple electronic instability. Algorithm ; Physics ; Mathematics Iron-based superconductors research ; Rare-earth and actinide compounds ; Magnetic and transport properties of perovskites and related materials
Authors: Zenji Horita | Takahiro Masuda | Shigeru Tanaka | Makoto Tokuda | Kazuyuki Hokamoto | Takahisa Shiraishi | Takanori Kiguchi
Source: MATERIALS TRANSACTIONS (article, 2025-02-16)
Field: Materials Science — Materials Chemistry

Effect of Shock Loading on ω Phase Formation in Pre-Strained Pure Titanium This study examines the effect of shock loading on allotropic transformation of pure Ti. The samples are initially processed by high-pressure torsion under 2 and 6 GPa to impart intense shear strain and they are subjected to shock loading at an impact speed of 702 m/s. X-ray diffraction analysis as well as hardness measurement is carried out to check the formation of ω phase. It is shown that intense shear strain before shock loading does not promote the ω phase formation but concurrent shear straining under high pressure is effective for the ω phase formation. Materials science ; Titanium ; Shock (circulatory) ; Phase (matter) ; Metallurgy ; Titanium alloy ; Alloy Titanium Alloys Microstructure and Properties ; Metallurgy and Material Forming ; Intermetallics and Advanced Alloy Properties
Authors: Vishal Kumar U. Shah | Pratima Gajbhiye | Anand Mohan Yadav | Aparna Singh | Aditee Pandya | Md Irfanul Haque Siddiqui | Choon Kit Chan | Saurav Dixit | Anand Patel
Source: Research Square (preprint, 2025-02-06)
Field: Chemistry — Analytical Chemistry

Response Surface Methodology for Predicting COD and Colour Decrease Real-time textile wastewater ozonation by adsorption upon activated Canna Indica biochar Biochar ; Wastewater ; Adsorption ; Textile ; Canna ; Pulp and paper industry ; Chemistry ; Response surface methodology ; Activated charcoal ; Charcoal ; Environmental science ; Waste management ; Environmental engineering ; Pyrolysis ; Materials science ; Chromatography ; Engineering ; Composite material ; Food science ; Organic chemistry Dye analysis and toxicity ; Water Quality Monitoring and Analysis
Authors: Hongjian Yuan | Junyuan Lu | Genmao Zhuang | Hong Wang | Jian Hui
Source: Microstructures (article, 2025-04-22)
Field: Materials Science — Materials Chemistry

High-throughput screening of superlattice-like Ge-Sb-M (M = Sn, Se) thin films for multi-level phase change photonics materials Ge-Sb-Sn/Se with a superlattice-like structure (SLL) is a promising material candidate for multi-level phase change photonics memory technology. However, its multi-stage phase transition process has not been elucidated so far due to the limitations of traditional research approaches. The most critical issue is to efficiently construct its composition-process-structure-property multi-parameter coupled constitutive relationship. In this work, we develop a high-throughput approach to systematically study the multi-level phase transition mechanisms of Ge-Sb-Sn/Se SLL combinatorial thin films. For the Ge-Sb-Sn system, phase evolution is observed from trigonal to hexagonal/tetrahedral structures. In contrast, the Ge-Sb-Se system behaves differently. We further examine the optical properties of the Ge-Sb-Sn/Se SLL combinatorial thin films. The results identify the GeSbSn3 SLL thin film as a standout from the Ge-Sb-Sn ternary system under Sb→Sn→Ge deposition sequence, with a figure of merit (FOM) greater than 0.4 and high thermal stability. The present study serves as a foundation for further exploration of the Ge-Sb-based quaternary system and accelerates the application of advanced phase change materials (PCMs) in the big data era. Superlattice ; Materials science ; Photonics ; Throughput ; Thin film ; Phase change ; Optoelectronics ; Phase (matter) ; Nanotechnology ; Engineering physics ; Physics ; Telecommunications ; Computer science Phase-change materials and chalcogenides ; Chalcogenide Semiconductor Thin Films ; Nonlinear Optical Materials Studies
Authors: Caroline Hiefinger | Michela Marcon | Verena Pape | Guillem Casadevall | Ranit Lahmy | Julian Nazet | Michael H. Bartl | Astrid Bruckmann | Sílvia Osuna | Burkhard Koenig | Andrea C. Kneuttinger
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2025-04-17)
Field: Materials Science — Materials Chemistry

Expanding the Repertoire of Photoswitchable Unnatural Amino Acids for Enzyme Engineering Abstract Photoswitchable unnatural amino acids (psUAAs) play a crucial role in the engineering of light-sensitivity in enzymes, which holds significant promise for diverse applications such as biotherapy and biocatalysis. Besides near-quantitative photoconversion, the success and expediency of a psUAA for a certain application is defined by its interaction potential with the enzyme, its thermal stability and its effective wavelength of irradiation. To establish high versatility in the current repertoire, we have designed and synthesized six psUAAs based on azobenzene, arylazopyrazole, arylazothiazole, hemithioindigo and spiropyran photoswitches. The resulting psUAAs exhibit an enhanced interaction potential within an enzyme owing to their capacity for hydrogen bonding, ionic interactions, and metal ion coordination. Moreover, we observed diverse photochemical behaviors among the psUAAs, with four of them reversibly switching between the isomers with purely visible light. Notably, we identified orthogonal aminoacyl-tRNA synthetases that facilitate the incorporation of five of the six psUAAs co-translationally and computationally analyzed the synthetase-psUAA interactions. Finally, we evaluated the photochemical behavior of the five psUAAs within an enzymatic model and tested the photocontrol of catalysis confirming their diversity. Ultimately, our findings significantly expanded the repertoire of psUAAs and demonstrated their feasibility for enzyme engineering studies. Repertoire ; Protein engineering ; Chemistry ; Amino acid ; Enzyme ; Biochemistry ; Nanotechnology ; Computational biology ; Biology ; Materials science ; Physics Photochromic and Fluorescence Chemistry ; Click Chemistry and Applications ; Photoreceptor and optogenetics research
Authors: Wei Wu | Tianhong Huang | Jianhua Zhu | Taoyu Zou | Hai Wang
Source: Molecules (article, 2025-06-09)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Exploring Single-Molecular Magnets for Quantum Technologies A single-molecule magnet (SMM) is a molecule that functions as a magnet. SMMs can be explored not only for emerging technology but also the fundamental science of their quantum nature, nanometer sizes, and their ease of engineering. This review encompasses the state-of-the-art experiments and theories developed so far for SMMs. We briefly explore their experimental synthesis and characterization. In the experimental synthesis, we cover 'Click Chemistry' and supramolecular chemistry. The main experimental characterizations comprise superconducting quantum interference devices, electron paramagnetic resonance, neutron scattering, and X-ray magnetic circular dichroism. The theoretical and computational works based on the density functional theory, the post-Hartree-Fock methods, and the theory of open quantum systems are discussed. Moreover, we exemplify the numerous promising research areas for SMMs by discussing quantum technologies. We envision a brilliant future for the fundamental research and emerging applications of SMMs. Magnet ; Quantum ; Molecular magnets ; Physics ; Nanotechnology ; Materials science ; Quantum mechanics ; Magnetic field Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Organic and Molecular Conductors Research
Authors: Jiří Hostaš | Mohammad Sajjad Ghaemi | Hang Hu | Junan Lin | Anguang Hu | Hsu Kiang Ooi
Source: Journal of Cheminformatics (article, 2025-10-24)
Field: Materials Science — Materials Chemistry

VNFlow: integration of variational autoencoders and normalizing flows for novel molecular design Generative Artificial Intelligence is transforming the molecular discovery by enabling exploration of the vast, largely unexplored chemical space. However, current methods, including normalizing flows, struggle to balance the optimization of complex objectives and sampling speed, particularly when generating specific compound classes and more intricate scaffolds, such as aromatic rings. This work developed a generative model that efficiently samples novel molecules while optimizing their drug-likeness, ease of synthesis or chemical reactivity. To achieve this, we employed normalizing flows combined with variational autoencoders to generate samples which were evaluated for the Quantitative Estimate of Drug-likeness, the Synthetic Accessibility scores and, in case of organofluorine-phosphates, electronic density on the central phosphorus atom, approximated by Hirschfeld charges calculated with density functional theory. Our framework efficiently generated a diverse range of organofluorine-phosphates, demonstrating that combining normalizing flows directly with SELFIES or group-SELFIES can address key limitations in inverse molecular design, particularly when variational autoencoders cannot be applied due to a lack of available training data. Normalizing flows capture the chemical structures in a holistic way which paves the way towards targeted therapies that enable the optimization of complex molecular objectives. Generative grammar ; Key (lock) ; Inverse ; Range (aeronautics) ; Sampling (signal processing) ; Generative model ; Inverse problem ; Chemical space Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Innovative Microfluidic and Catalytic Techniques Innovation