jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Junjie Cai | Huajiang Hu | Jiurong Li | Junfei Liao | Xiao Gong
Source: Nano Research (article, 2024-12-13)
Field: Materials Science — Materials Chemistry

A color-changing carbon dots/hydrogel composite for human motion sensing and sweat pH detection Carbon dots (CDs) are a type of fluorescent nanomaterial that have gained significant attention due to their simple synthesis method and excellent optical properties. The unique structure of CDs also allows for effective luminescence tunability. CDs have been reported to be pH-sensitive in many studies. However, most of these reports are based on the variation of the luminescence intensity of CDs with pH change. There are few reports on exploring the linearly tunable variation of the luminescence wavelength with pH value. Hence, we synthesized novel pH-sensitive CDs using a simple solvothermal method. The synthesized CDs can change their luminescence emission wavelength by simply adjusting the pH of the solution. The change in emission wavelength may be due to the alteration in the surface state of the CDs caused by the pH change. This luminous color change of the CDs allows for visual detection of the pH of the solution. In addition, a color-changing hydrogel composite for pH sensing was designed based on the pH sensitivity of the CDs. The CDs@hydrogel has conductive properties that enable it to be used for motion sensing and sweat pH detection. Composite number ; SWEAT ; Materials science ; Human motion ; Nanotechnology ; Carbon fibers ; Optoelectronics ; Composite material ; Motion (physics) ; Computer science ; Computer vision Carbon and Quantum Dots Applications ; Polydiacetylene-based materials and applications ; Advanced Sensor and Energy Harvesting Materials
Authors: Zhe Dong | Ziheng Cui | Jun Jin | Xinyi Cheng | Gangcheng Wu | Xingguo Wang | Qingzhe Jin
Source: Molecules (article, 2024-02-19)
Field: Materials Science — Materials Chemistry

Enzymatic Synthesis of Structured Lipids Enriched with Medium- and Long-Chain Triacylglycerols via Pickering Emulsion-Assisted Interfacial Catalysis: A Preliminary Exploration Medium- and long-chain triacylglycerol (MLCT), as a novel functional lipid, is valuable due to its special nutritional properties. Its low content in natural resources and inefficient synthesis during preparation have limited its practical applications. In this study, we developed an effective Pickering emulsion interfacial catalysis system (PE system) for the enzymatic synthesis of MLCT by trans-esterification. Lipase NS 40086 served simultaneously as a catalyst and a solid emulsifier to stabilize the Pickering emulsion. Benefitting from the sufficient oil-water interface, the obtained PE system exhibited outstanding catalytic efficiency, achieving 77.5% of MLCT content within 30 min, 26% higher than that of a water-free system. The <i>K</i><sub>m</sub> value (0.259 mM) and activation energy (14.45 kJ mol<sup>-</sup><sup>1</sup>) were 6.8-fold and 1.6-fold lower than those of the water-free system, respectively. The kinetic parameters as well as the molecular dynamics simulation and the tunnel analysis implied that the oil-water interface enhanced the binding between substrate and lipase and thus boosted catalytic efficiency. The conformational changes in the lipase were further explored by FT-IR. This method could give a novel strategy for enhancing lipase activity and the design of efficient catalytic systems to produce added-value lipids. This work will open a new methodology for the enzymatic synthesis of structured lipids. Lipase ; Emulsion ; Pickering emulsion ; Catalysis ; Substrate (aquarium) ; Chemistry ; Chemical engineering ; Enzyme catalysis ; Enzyme ; Organic chemistry ; Materials science Pickering emulsions and particle stabilization ; Surfactants and Colloidal Systems ; Enzyme Catalysis and Immobilization
Authors: Xi Mao | Yonghao Yang | Lisong Yang | Haowen Qian | Li Wang | Wenqi Zhao | Shuai Deng | Shaohong Jin | Liangzhu Jiang | Changxu Liu | Wen Li | Mingdong Yi | Renhua Deng | Jintao Zhu
Source: Journal of Colloid and Interface Science (article, 2024-04-23)
Field: Materials Science — Materials Chemistry

Orthogonal printing of uniform nanocomposite monolayer and oriented organic semiconductor crystals for high-performance nano-crystal floating gate memory Materials science ; Monolayer ; Semiconductor ; Microelectronics ; Optoelectronics ; Crystallinity ; Nanotechnology ; Polystyrene ; Nanocomposite ; Layer (electronics) ; Colloidal crystal ; Polymer ; Composite material ; Chemical engineering ; Colloid Luminescence and Fluorescent Materials ; Organic Electronics and Photovoltaics ; Advanced Memory and Neural Computing
Authors: Yan Song | Yangbo Dong | Wei Li | Zhen Tan | Pingfei Ma | Guibin Wang | Xuefeng Li
Source: Molecules (article, 2024-12-26)
Field: Materials Science — Electronic, Optical and Magnetic Materials

An In Situ Oxidative Polymerization Method to Synthesize Mesoporous Polypyrrole/MnO2 Composites for Supercapacitors Manganese dioxide (MnO<sub>2</sub>) shows great potential in the field of electrochemical performance. But its poor conductivity, easy dissolution in electrolytes and undesirable ionic accessibility hinder its application. The construction of mesoporous polypyrrole/manganese dioxide (PPy/MnO<sub>2</sub>) composites can effectively alleviate these problems. Herein, an in situ oxidative polymerization method is developed to synthesize mesoporous PPy/MnO<sub>2</sub> composites. In this method, Pluronic P123 and pyrrole monomers are co-assembled on the surface of MnO<sub>2</sub>. MnO<sub>2</sub> is used as an oxidation initiator to polymerize pyrrole under acidic conditions and as a substrate for a uniform coating of PPy. The obtained composites, with a large electrochemical effective area, more reaction sites and good structural stability have better capacitor performance (182.8 F g<sup>-1</sup>), higher than MnO<sub>2</sub> (116.6 F g<sup>-1</sup>) at the same current density. This method provides a meaningful reference for the development of mesoporous PPy/MnO<sub>2</sub> supercapacitor materials. Polypyrrole ; Mesoporous material ; Materials science ; Supercapacitor ; Polymerization ; Chemical engineering ; In situ polymerization ; Electrolyte ; Electrochemistry ; Manganese ; Coating ; Monomer ; Composite material ; Electrode ; Chemistry ; Catalysis ; Organic chemistry ; Polymer Supercapacitor Materials and Fabrication ; Conducting polymers and applications ; Advanced battery technologies research
Authors: Zohra Benzarti | Ali Khalfallah
Source: Coatings (article, 2024-07-12)
Field: Materials Science — Polymers and Plastics

Recent Advances in the Development of Thin Films Thin films and coatings are an integral part of modern technology, with applications including solar cells [...] Thin film ; Materials science ; Nanotechnology ; Engineering physics ; Engineering Transition Metal Oxide Nanomaterials ; ZnO doping and properties ; Gas Sensing Nanomaterials and Sensors
Authors: Jenna L. Mowery | Jixin Chen
Source: The Journal of Physical Chemistry C (article, 2024-09-20)
Field: Materials Science — Materials Chemistry

Recent Biomedical Applications of Carbon Quantum Dots in Cancer Treatment Carbon-based quantum dots (CQDs) have been around for a few decades. Low cell toxicity, good water solubility, excellent and tunable fluorescence properties, and the ability to dope and modify the surface of these CQDs make them an incredible choice for the visualization and treatment of various cancers. This perspective analyzes some recent progress on size-color correlation, modification, and cancer treatment applications of CQDs. Synthesis and modification of CQDs to make them more efficient and more biocompatible are essential to their bioapplications. Nanotechnology ; Carbon quantum dots ; Quantum dot ; Cancer ; Medicine ; Materials science ; Internal medicine Carbon and Quantum Dots Applications ; Nanocluster Synthesis and Applications ; Graphene and Nanomaterials Applications
Authors: Sapna Sinha | Karifa Sanfo | Panagiotis Dallas | Sujay V. Kumar | Kyriakos Porfyrakis
Source: Inorganics (article, 2024-01-25)
Field: Chemistry — Organic Chemistry

Process Parameter Optimisation for Endohedral Metallofullerene Synthesis via the Arc-Discharge Method Fullerenes have a unique structure, capable of both encapsulating other molecules and reacting with those on the exterior surface. Fullerene derivatives have also been found to have enormous potential to address the challenges of the renewable energy sector and current environmental issues, such as in the production of n-type materials in bulk heterojunction solar cells, as antimicrobial agents, in photocatalytic water treatment processes, and in sensor technologies. Endohedral metallofullerenes, in particular, can possess unpaired electron spins, driven by the enclosed metal atom or cluster, which yield valuable magnetic properties. These properties have significant potential for applications in molecular magnets, spin probes, quantum computing, and devices such as quantum information processing,, atomic clocks, and molecular magnets. However, the intrinsically low yield of endohedral fullerenes remains a huge obstacle, impeding not only their industrial utilization but also the synthesis and characterization essential for exploring novel applications. The low yield and difficulty in separation of different types of endohedral fullerenes results in the usage of a large amount of solvents and energy, which is detrimental to the environment. In this paper, we analyse the methodologies proposed by various researchers and identify the critical synthesis parameters that play a role in increasing the yields of fullerenes. Metallofullerene ; Fullerene ; Nanotechnology ; Endohedral fullerene ; Materials science ; Quantum yield ; Yield (engineering) ; Chemical physics ; Atom (system on chip) ; Spins ; Chemistry ; Organic chemistry ; Computer science ; Physics Fullerene Chemistry and Applications ; Diamond and Carbon-based Materials Research ; Graphene research and applications
Authors: Ksenia R. Briling | Yannick Calvino Alonso | Alberto Fabrizio | Clémence Corminbœuf
Source: Journal of Chemical Theory and Computation (article, 2024-01-16)
Field: Materials Science — Materials Chemistry

SPA<sup>H</sup>M(a,b): Encoding the Density Information from Guess Hamiltonian in Quantum Machine Learning Representations Recently, we introduced a class of molecular representations for kernel-based regression methods─the spectrum of approximated Hamiltonian matrices (SPA<sup>H</sup>M)─that takes advantage of lightweight one-electron Hamiltonians traditionally used as a self-consistent field initial guess. The original SPA<sup>H</sup>M variant is built from occupied-orbital energies (i.e., eigenvalues) and naturally contains all of the information about nuclear charges, atomic positions, and symmetry requirements. Its advantages were demonstrated on data sets featuring a wide variation of charge and spin, for which traditional structure-based representations commonly fail. SPA<sup>H</sup>M(a,b), as introduced here, expand the eigenvalue SPA<sup>H</sup>M into local and transferable representations. They rely upon one-electron density matrices to build fingerprints from atomic and bond density overlap contributions inspired from preceding state-of-the-art representations. The performance and efficiency of SPA<sup>H</sup>M(a,b) is assessed on the predictions for data sets of prototypical organic molecules (QM7) of different charges and azoheteroarene dyes in an excited state. Overall, both SPA<sup>H</sup>M(a) and SPA<sup>H</sup>M(b) outperform state-of-the-art representations on difficult prediction tasks such as the atomic properties of charged open-shell species and of π-conjugated systems. Hamiltonian (control theory) ; Excited state ; Eigenvalues and eigenvectors ; Physics ; Computer science ; Quantum mechanics ; Statistical physics ; Atomic physics ; Mathematics Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Advanced Chemical Physics Studies
Authors: Chunhui Li | Elijah O. Adeniyi | Piotr Zarzycki
Source: Scientific Reports (article, 2024-03-19)
Field: Materials Science — Materials Chemistry

Machine learning surrogates for surface complexation model of uranium sorption to oxides The safety assessments of the geological storage of spent nuclear fuel require understanding the underground radionuclide mobility in case of a leakage from multi-barrier canisters. Uranium, the most common radionuclide in non-reprocessed spent nuclear fuels, is immobile in reduced form (U(IV) and highly mobile in an oxidized state (U(VI)). The latter form is considered one of the most dangerous environmental threats in the safety assessments of spent nuclear fuel repositories. The sorption of uranium to mineral surfaces surrounding the repository limits their mobility. We quantify uranium sorption using surface complexation models (SCMs). Unfortunately, numerical SCM solvers often encounter convergence problems due to the complex nature of convoluted equations and correlations between model parameters. This study explored two machine learning surrogates for the 2-pK Triple Layer Model of uranium retention by oxide surfaces if released as U(IV) in the oxidizing conditions: random forest regressor and deep neural networks. Our surrogate models, particularly DNN, accurately reproduce SCM model predictions at a fraction of the computational cost without any convergence issues. The safety assessment of spent fuel repositories, specifically the migration of leaked radioactive waste, will benefit from having ultrafast AI/ML surrogates for the computationally expensive sorption models that can be easily incorporated into larger-scale contaminant migration models. One such model is presented here. Uranium ; Sorption ; Spent nuclear fuel ; Radioactive waste ; Radionuclide ; Nuclear fuel ; Uranium oxide ; Computer science ; Environmental science ; Chemistry ; Nuclear chemistry ; Materials science ; Physics ; Adsorption ; Nuclear physics Nuclear Materials and Properties ; Radioactive element chemistry and processing ; Groundwater flow and contamination studies
Authors: Lijun Xu | Qiang Tong | Bing Hu
Source: RSC Advances (article, 2024-01-01)
Field: Chemistry — Inorganic Chemistry

Silicotungstate@ZIF-67 as an effective catalyst for an extraction and oxidative desulfurization system Through a simple room-temperature process, different amounts of Keggin-type quaternary ammonium silicotungstate were successfully encapsulated into the metal-organic framework (MOF) material ZIF-67. The catalysts were characterized using Fourier transform infrared (FT-IR) spectroscopy, X-ray powder diffraction (XRD), scanning electron microscopy (SEM), and BET analysis. An extraction and catalytic oxidation desulfurization system was studied using H<sub>2</sub>O<sub>2</sub> as an oxidant and a deep eutectic solvent (DES) as an extractant. Using the 43.06%-SiW<sub>12</sub>@ZIF-67 composite under optimal reaction conditions, DBT present in a model oil could be deeply and effectively removed. The catalyst was reused 6 times, and the desulfurization rate still exceeded 90%. Finally, a possible desulfurization mechanism is proposed. Flue-gas desulfurization ; Catalysis ; Chemistry ; Extraction (chemistry) ; Oxidative phosphorylation ; Ammonium ; Metal-organic framework ; Inorganic chemistry ; Chemical engineering ; Organic chemistry ; Engineering ; Adsorption Metal-Organic Frameworks: Synthesis and Applications ; Chemical Synthesis and Reactions ; Catalysis and Hydrodesulfurization Studies
Authors: Duy Hoang Nguyen | Sung Hun Kim | Joon Sue Lee | Dong Su Lee | Hong Seok Lee
Source: Scientific Reports (article, 2024-06-17)
Field: Materials Science — Materials Chemistry

Reaction-dependent optical behavior and theoretical perspectives of colloidal ZnSe quantum dots Colloidal quantum dots (QDs) are attracting research interest because of their unique optical properties that result from the quantum confinement effect. ZnSe QDs, which are II-VI semiconductors, offer a wide direct bandgap (2.7 eV), making them promising for applications such as light-emitting diodes, photodetectors, and biomedical labeling. In the present work, colloidal ZnSe (QDs) were synthesized by the hot-injection method with a Zn:Se ratio of 1:1. The optical properties of ZnSe QDs obtained at different reaction times were investigated by spectrophotometric UV-vis absorption and emission measurements. The as-synthesized ZnSe QDs exhibit blue excitonic emission, and no defect emission was detected. Transmission electron micrographs indicated that the QDs have a spherical morphology with dimensions ranging from 3.69 to 4.53 nm. In particular, the Brus model was applied to demonstrate a correlation between the QD sizes and the optical bandgaps obtained from Tauc plots. Quantum dot ; Materials science ; Absorption (acoustics) ; Semiconductor ; Optoelectronics ; Band gap ; Colloid ; Photoluminescence ; Light-emitting diode ; Photodetector ; Diode ; Blueshift ; Transmission electron microscopy ; Nanotechnology ; Chemistry ; Physical chemistry Quantum Dots Synthesis And Properties ; Chalcogenide Semiconductor Thin Films ; Nanocluster Synthesis and Applications
Authors: Adiba Adiba | Mo Ahamad Khan | Tufail Ahmad
Source: Heliyon (article, 2024-07-18)
Field: Materials Science — Polymers and Plastics

Unveiling the potential of NiO–ZnCo2O4 nano-composites: Electrical, optical, electrochemical and antibacterial investigation Zinc Cobaltite (ZCO) and Nickel Oxide (NiO) nanoparticles (NPs) were synthesized using a sol-gel technique, and their composites with different weight ratios were prepared using a straightforward sonication method. The NiO and ZCO NPs had small crystallite size of 10 nm and 18 nm, respectively. According to the ultraviolet-visible (UV-Vis) spectra, pure NiO and ZCO NPs exhibited band gaps of ∼3.5 eV and 3.3 eV. Antibacterial activity against gram-positive (<i>Staphylococcus aureus</i>) and gram-negative (<i>Escherichia coli</i>) bacterial strains was also tested for the composite counterpart and its equivalents. Compared to pure NPs, the composite of 30 % ZCO-NiO (NZ3) had higher antibacterial activity with zone of inhibition of ∼13 mm against <i>E. coli</i>. The electrical and electrochemical properties were also explored and it was found that the composite of 50 % ZCO-NiO (NZ5) shows high specific capacitance of 188 F/g. Non-blocking I/O ; Materials science ; Crystallite ; Cobaltite ; Composite number ; Antibacterial activity ; Nickel oxide ; Nanoparticle ; Electrochemistry ; Zinc ; Nuclear chemistry ; Composite material ; Chemical engineering ; Nanotechnology ; Nickel ; Metallurgy ; Chemistry ; Organic chemistry ; Electrode ; Physical chemistry Transition Metal Oxide Nanomaterials ; Gas Sensing Nanomaterials and Sensors ; Conducting polymers and applications
Authors: Napat Kaewtrakulchai | Nippit Samattakarn | Sirayu Chanpee | Pornsawan Assawasaengrat | Kanit Manatura | Sutthipoj Wongrerkdee | Apiluck Eiad‐ua
Source: Heliyon (article, 2024-06-01)
Field: Chemistry — Organic Chemistry

Solid shrimp waste derived nanoporous carbon as an alternative bio-sorbent for oxytetracycline removal from aquaculture wastewater Recently, it has been critical to effectively remove oxytetracycline (OTC) from aquaculture wastewater before releasing into the environment. The adsorption process is recognized as an efficient pathway for removing OTC since it is a simple, stable, and cost-effective method. This study aims to develop nanoporous carbon entirely from shrimp waste (SW) via hydrothermal carbonization assisted with KOH activation. Existing KOH significantly increases the porosity of SW nanoporous carbon. The optimal SW porous carbon was obtained using 5 wt.% KOH for activation, which had the largest surface area of 679.51 m2/g with the total pore volume of 0.458 cm3/g. Moreover, the SW porous carbon with the highest porosity was selected for the OTC adsorption. The Langmuir isotherm model and the pseudo-second-order kinetic model match the experimental data, implying that the adsorption mechanism is mono-layered adsorption due to micropores by chemisorption interaction. The adsorption capacity significantly improved by increasing the dosage of SW nanoporous carbon. The SW nanoporous carbon adsorption for OTC is primarily regulated by pore filling affected by hydrogen bonding, and π-π* interaction also plays a significant role. The SW nanoporous carbon showed an efficient OTC adsorption after 5 regeneration cycles. This work demonstrates biomass waste recycling and emphasizes the potential of aquatic food processing waste-derived nanoporous carbon for antibiotic adsorption. Adsorption ; Chemical engineering ; Nanoporous ; Wastewater ; Specific surface area ; Carbon fibers ; Materials science ; Carbonization ; Langmuir ; Pulp and paper industry ; Chemistry ; Environmental chemistry ; Environmental engineering ; Organic chemistry ; Environmental science ; Nanotechnology ; Composite material ; Catalysis Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal ; Carbon and Quantum Dots Applications
Authors: Camila Aparecida Zimmermann | Koffi Novignon Amouzou | Dipankar Sengupta | Aashutosh Kumar | Nicole R. Demarquette | Bora Ung
Source: Frontiers of Optoelectronics (article, 2024-07-15)
Field: Materials Science — Materials Chemistry

Novel elastomeric spiropyran-doped poly(dimethylsiloxane) optical waveguide for UV sensing Novel poly(dimethylsiloxane) (PDMS) doped with two different spiropyran derivatives (SP) were investigated as potential candidates for the preparation of elastomeric waveguides with UV-dependent optical properties. First, free-standing films were prepared and evaluated with respect to their photochromic response to UV irradiation. Kinetics, reversibility as well as photofatigue and refractive index of the SP-doped PDMS samples were assessed. Second, SP-doped PDMS waveguides were fabricated and tested as UV sensors by monitoring changes in the transmitted optical power of a visible laser (633 nm). UV sensing was successfully demonstrated by doping PDMS using one spiropyran derivative whose propagation loss was measured as 1.04 dB/cm at 633 nm, and sensitivity estimated at 115% change in transmitted optical power per unit change in UV dose. The decay and recovery time constants were measured at 42 and 107 s, respectively, with an average UV saturation dose of 0.4 J/cm<sup>2</sup>. The prepared waveguides exhibited a reversible and consistent response even under bending. The sensor parameters can be tailored by varying the waveguide length up to 21 cm, and are affected by white light and temperatures up to 70 ℃. This work is relevant to elastomeric optics, smart optical materials, and polymer optical waveguide sensors. Spiropyran ; Materials science ; Waveguide ; Elastomer ; Refractive index ; Irradiation ; Optoelectronics ; Doping ; Optical power ; Ultraviolet ; Optics ; Photochromism ; Laser ; Composite material ; Nanotechnology Photochromic and Fluorescence Chemistry ; Polydiacetylene-based materials and applications ; Neurobiology and Insect Physiology Research