jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Da Li | Kelly Aubertin | Delphine Onidas | Philippe Nizard | Nordin Félidj | Florence Gazeau | Claire Mangeney | Yun Luo
Source: Wiley Interdisciplinary Reviews Nanomedicine and Nanobiotechnology (article, 2022-04-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Recent advances in non‐plasmonic surface‐enhanced Raman spectroscopy nanostructures for biomedical applications Abstract Surface‐enhanced Raman spectroscopy (SERS) is an emerging powerful vibrational technique offering unprecedented opportunities in biomedical science for the sensitive detection of biomarkers and the imaging and tracking of biological samples. Conventional SERS detection is based on the use of plasmonic substrates (e.g., Au and Ag nanostructures), which exhibit very high enhancement factors (EF = 10 10 –10 11 ) but suffers from serious limitations, including light‐induced local heating effect due to ohmic loss and expensive price. These drawbacks may limit detection accuracy and large‐scaled practical applications. In this review, we focus on alternative approaches based on plasmon‐free SERS detection on low‐cost nanostructures, such as carbons, oxides, chalcogenides, polymers, silicons, and so forth. The mechanism of non‐plasmonic SERS detection has been attributed to interfacial charge transfer between the substrate and the adsorbed molecules, with no photothermal side‐effects but usually less EF compared with plasmonic nanostructures. The strategies to improve Raman signal detection, through the tailoring of substrate composition, structure, and surface chemistry, is reviewed and discussed. The biomedical applications, for example, SERS cell characterization, biosensing, and bioimaging are also presented, highlighting the importance of substrate surface functionalization to achieve sensitive, accurate analysis, and excellent biocompatibility. This article is categorized under: Diagnostic Tools &gt; Diagnostic Nanodevices Diagnostic Tools &gt; Biosensing Diagnostic Tools &gt; In Vivo Nanodiagnostics and Imaging Surface-enhanced Raman spectroscopy ; Photothermal therapy ; Plasmon ; Substrate (aquarium) ; Raman spectroscopy ; Surface modification ; Nanostructure ; Surface plasmon resonance Gold and Silver Nanoparticles Synthesis and Applications ; Spectroscopy Techniques in Biomedical and Chemical Research ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Nongnuch Artrith | José Antonio Garrido Torres | Alexander Urban | Mark S. Hybertsen
Source: Physical Review Materials (article, 2022-03-23)
Field: Materials Science — Materials Chemistry

Data-driven approach to parameterize <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>SCAN</mml:mi><mml:mo>+</mml:mo><mml:mi>U</mml:mi></mml:math> for an accurate description of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mn>3</mml:mn><mml:mi>d</mml:mi></mml:mrow></mml:math> transition metal oxide thermochemistry Semilocal density-functional theory (DFT) methods exhibit significant errors for the phase diagrams of transition-metal oxides that are caused by an incorrect description of molecular oxygen and the large self-interaction error in materials with strongly localized electronic orbitals. Empirical and semiempirical corrections based on the $\mathrm{DFT}+U$ method can reduce these errors, but the parameterization and validation of the correction terms remains an on-going challenge. We develop a systematic methodology to determine the parameters and to statistically assess the results by considering interlinked thermochemical data across a set of transition metal compounds. We consider three interconnected levels of correction terms: (1) a constant oxygen binding correction, (2) Hubbard-$U$ correction, and (3) $\mathrm{DFT}/\mathrm{DFT}+U$ compatibility correction. The parameterization is expressed as a unified optimization problem. We demonstrate this approach for $3d$ transition metal oxides, considering a target set of binary and ternary oxides. With a total of 37 measured formation enthalpies taken from the literature, the dataset is augmented by the reaction energies of 1710 unique reactions that were derived from the formation energies by systematic enumeration. To ensure a balanced dataset across the available data, the reactions were grouped by their similarity using clustering and suitably weighted. The parameterization is validated using leave-one-out cross validation (CV), a standard technique for the validation of statistical models. We apply the methodology to the strongly constrained and appropriately normed (SCAN) density functional. Based on the CV score, the error of binary (ternary) oxide formation energies is reduced by 40% (75%) to 0.10 (0.03) eV/atom. A simplified correction scheme that does not involve $\mathrm{SCAN}/\mathrm{SCAN}+U$ compatibility terms still achieves an error reduction of 30% (25%). The method and tools demonstrated here can be applied to other classes of materials or to parameterize the corrections to optimize $\mathrm{DFT}+U$ performance for other target physical properties. Ternary operation ; Density functional theory ; Binary number ; Materials science ; Thermodynamics ; Physics ; Mathematics ; Computer science ; Quantum mechanics ; Arithmetic Machine Learning in Materials Science ; Advanced Chemical Physics Studies ; Thermal and Kinetic Analysis
Authors: Nasib Khan | Idrees Khan | Noor Zada | Muhammad Sadiq | Khalid Saeed
Source: Applied Water Science (article, 2022-04-10)
Field: Chemistry — Organic Chemistry

Utilization of cross-linked chitosan for cobalt adsorption and its reutilization as a photocatalyst for the photodegradation of methyl violet dye in aqueous medium Abstract Removal of heavy metals and dyes from wastewater has received great attention due to scarcity of clean water worldwide. Herein an approach was introduced to attain this goal by employing a single material. Chitosan films were prepared, cross-linked it and utilized for the adsorption of cobalt from aqueous medium. The cobalt adsorbed chitosan was then reutilized as a photocatalyst for the photodegradation of methyl violet dyes. The prepared chitosan, cross-linked chitosan and cobalt adsorbed cross-linked chitosan were characterized through scanning electron microscopy (SEM), energy-dispersive X-ray (EDX), thermogravimetric analysis (TGA) and Fourier transform infrared spectroscopy (FTIR). SEM and EDX confirmed the adsorption of cobalt on the cross-linked chitosan. TGA analysis proved the increase in thermal stability with cross-linking while FTIR confirmed the cross-linking of chitosan. Maximum cobalt adsorption of 144 mg/g occurs at 600 ppm salt concentration. The photodegradation study shows that the fresh cobalt adsorbed cross-linked chitosan degraded about 97.78% methyl violet dye within 180 min under UV light, while the recovered degraded about 86.97% within the same time. Efficient degradation was observed at low initial dye concentration and at 30 ppm about 92.16% dye degraded. Photodegradation ; Thermogravimetric analysis ; Chitosan ; Cobalt ; Adsorption ; Aqueous solution ; Fourier transform infrared spectroscopy ; Nuclear chemistry ; Methyl violet ; Photocatalysis ; Chemistry ; Materials science ; Inorganic chemistry ; Chemical engineering ; Organic chemistry ; Catalysis Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal ; Electrochemical Analysis and Applications
Authors: Аnna V. Ruseikina | Maxim V. Grigoriev | Leonid A. Solovyov | V. A. Chernyshev | Aleksandr S. Aleksandrovsky | А. С. Крылов | S. N. Krylova | N. P. Shestakov | Д. А. Великанов | Alexander A. Garmonov | Alexey V. Matigorov | Marcel A. Eberle | Thomas Schleid | Damir A. Safin
Source: International Journal of Molecular Sciences (article, 2022-10-18)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A Challenge toward Novel Quaternary Sulfides SrLnCuS3 (Ln = La, Nd, Tm): Unraveling Synthetic Pathways, Structures and Properties We report on the novel heterometallic quaternary sulfides SrLnCuS<sub>3</sub> (Ln = La, Nd, Tm), obtained as both single crystals and powdered samples. The structures of both the single crystal and powdered samples of SrLaCuS<sub>3</sub> and SrNdCuS<sub>3</sub> belong to the orthorhombic space group <i>Pnma</i> but are of different structural types, while both samples of SrTmCuS<sub>3</sub> crystallize in the orthorhombic space group <i>Cmcm</i> with the structural type KZrCuS<sub>3</sub>. Three-dimensional crystal structures of SrLaCuS<sub>3</sub> and SrNdCuS<sub>3</sub> are formed from the (Sr/Ln)S<sub>7</sub> capped trigonal prisms and CuS<sub>4</sub> tetrahedra. In SrLaCuS<sub>3</sub>, alternating 2D layers are stacked, while the main backbone of the structure of SrNdCuS<sub>3</sub> is a polymeric 3D framework [(Sr/Ln)S<sub>7</sub>]<sub>n</sub>, strengthened by 1D polymeric chains (CuS<sub>4</sub>)<sub>n</sub> with 1D channels, filled by the other Sr<sup>2+</sup>/Ln<sup>3+</sup> cations, which, in turn, form 1D dimeric ribbons. A 3D crystal structure of SrTmCuS<sub>3</sub> is constructed from the SrS<sub>6</sub> trigonal prisms, TmS<sub>6</sub> octahedra and CuS<sub>4</sub> tetrahedra. The latter two polyhedra are packed together into 2D layers, which are separated by 1D chains (SrS<sub>6</sub>)<sub>n</sub> and 1D free channels. In both crystal structures of SrLaCuS<sub>3</sub> obtained in this work, the crystallographic positions of strontium and lanthanum were partially mixed, while only in the structure of SrNdCuS<sub>3</sub>, solved from the powder X-ray diffraction data, were the crystallographic positions of strontium and neodymium partially mixed. Band gaps of SrLnCuS<sub>3</sub> (Ln = La, Nd, Tm) were found to be 1.86, 1.94 and 2.57 eV, respectively. Both SrNdCuS<sub>3</sub> and SrTmCuS<sub>3</sub> were found to be paramagnetic at 20-300 K, with the experimental magnetic characteristics being in good agreement with the corresponding calculated parameters. Crystallography ; Orthorhombic crystal system ; Octahedron ; Crystal structure ; Strontium ; Tetrahedron ; Materials science ; Powder diffraction ; Chemistry Iron-based superconductors research ; Advanced Condensed Matter Physics ; Magnetic and transport properties of perovskites and related materials
Authors: Sol Lee | Yangjin Lee | Liping Ding | Kihyun Lee | Feng Ding | Kwanpyo Kim
Source: ACS Nano (article, 2022-07-29)
Field: Materials Science — Materials Chemistry

Atomically Sharp, Closed Bilayer Phosphorene Edges by Self-Passivation Two-dimensional crystals' edge structures not only influence their overall properties but also dictate their formation due to edge-mediated synthesis and etching processes. Edges must be carefully examined because they often display complex, unexpected features at the atomic scale, such as reconstruction, functionalization, and uncontrolled contamination. Here, we examine atomic-scale edge structures and uncover reconstruction behavior in bilayer phosphorene. We use in situ transmission electron microscopy (TEM) of phosphorene/graphene specimens at elevated temperatures to minimize surface contamination and reduce e-beam damage, allowing us to observe intrinsic edge configurations. The bilayer zigzag (ZZ) edge was found to be the most stable edge configuration under e-beam irradiation. Through first-principles calculations and TEM image analysis under various tilting and defocus conditions, we find that bilayer ZZ edges undergo edge reconstruction and so acquire closed, self-passivated edge configurations. The extremely low formation energy of the closed bilayer ZZ edge and its high stability against e-beam irradiation are confirmed by first-principles calculations. Moreover, we fabricate bilayer phosphorene nanoribbons with atomically sharp closed ZZ edges. The identified bilayer ZZ edges will aid in the fundamental understanding of the synthesis, degradation, reconstruction, and applications of phosphorene and related structures. Phosphorene ; Bilayer ; Materials science ; Zigzag ; Enhanced Data Rates for GSM Evolution ; Chemical physics ; Etching (microfabrication) ; Nanotechnology ; Optoelectronics ; Condensed matter physics ; Band gap ; Membrane ; Chemistry ; Layer (electronics) ; Geometry ; Physics 2D Materials and Applications ; MXene and MAX Phase Materials ; Graphene research and applications
Authors: Jaspreet Kaur Grewal | Manpreet Kaur | Kousik Mandal | Virender K. Sharma
Source: Catalysts (article, 2022-09-27)
Field: Materials Science — Materials Chemistry

Carbon Quantum Dot-Titanium Doped Strontium Ferrite Nanocomposite: Visible Light Active Photocatalyst to Degrade Nitroaromatics The synthesis of carbon quantum dots (CQDs) from agricultural waste is a promising approach for waste valorization. In the present work, CQDs were synthesized using sugarcane bagasse as a carbon precursor. The nanocomposite of CQDs with trimetallic strontium–titanium ferrite was synthesized with an ultrasonication approach. The structural, magnetic and optical features of the synthesized nanocomposite and pristine NPs were studied using different analytical techniques. The TEM micrograph of the nanocomposite reveals the distribution of CQDs (8–10 nm) along with the agglomerated ferrite NPs. To validate the results, the photocatalytic efficiency of the nanocomposite, NPs and CQDs was comparatively studied for the photodegradation of nitroaromatic pollutants viz. p-nitrophenol, martius yellow and pendimethalin under visible-light irradiation. A nanocomposite having a 2:1 w:w ratio of CQDs and Sr0.4Ti0.6Fe2O4.6 displays an excellent photocatalytic performance, with the degradation efficiency ranging from 91.2 to 97.4%, as compared with 65.0–88.3% for pristine NPs and CQDs. These results were supported by band gap and photoluminescence analyses. The promising photocatalytic potential of the nanocomposite over the pristine CQDs and ferrite NPs could be ascribed to the increased specific-surface area (101.3 m2/g), lowering in band gap coupled with fluorescence-quenching which facilitated the transfer of photoinduced charge carriers. The impact of parameters affecting the photocatalytic process viz. pH, catalyst dose and contact time was also investigated. On the basis of quenching and gas chromatography-mass spectrometry (GC-MS) studies, plausible degradation pathways were proposed. The results highlight the broad potential of designing substituted ferrite-CQDs-based nanocomposites as reusable and visible-light-driven photocatalysts. Nanocomposite ; Photocatalysis ; Materials science ; Ferrite (magnet) ; Photodegradation ; Chemical engineering ; Visible spectrum ; Quenching (fluorescence) ; Photochemistry ; Nuclear chemistry ; Composite material ; Fluorescence ; Catalysis ; Organic chemistry ; Chemistry ; Optoelectronics Carbon and Quantum Dots Applications ; Advanced Photocatalysis Techniques ; Quantum Dots Synthesis And Properties
Authors: Anna A. Berseneva | Vladislav V. Klepov | Koushik Pal | Kelly Seeley | Daniel Koury | Joseph Schaeperkoetter | Joshua Wright | Scott T. Misture | Mercouri G. Kanatzidis | Chris Wolverton | Artem V. Gelis | Hans‐Conrad zur Loye
Source: Journal of the American Chemical Society (article, 2022-07-21)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Transuranium Sulfide via the Boron Chalcogen Mixture Method and Reversible Water Uptake in the NaCu<i>T</i>S<sub>3</sub> Family The behavior of 5f electrons in soft ligand environments makes actinides, and especially transuranium chalcogenides, an intriguing class of materials for fundamental studies. Due to the affinity of actinides for oxygen, however, it is a challenge to synthesize actinide chalcogenides using non-metallic reagents. Using the boron chalcogen mixture method, we achieved the synthesis of the transuranium sulfide NaCuNpS<sub>3</sub> starting from the oxide reagent, NpO<sub>2</sub>. Via the same synthetic route, the isostructural composition of NaCuUS<sub>3</sub> was synthesized and the material contrasted with NaCuNpS<sub>3</sub>. Single crystals of the U-analogue, NaCuUS<sub>3</sub>, were found to undergo an unexpected reversible hydration process to form NaCuUS<sub>3</sub>·<i>x</i>H<sub>2</sub>O (<i>x</i> ≈ 1.5). A large combination of techniques was used to fully characterize the structure, hydration process, and electronic structures, specifically a combination of single crystal, powder, high temperature powder X-ray diffraction, extended X-ray absorption fine structure, infrared, and inductively coupled plasma spectroscopies, thermogravimetric analysis, and density functional theory calculations. The outcome of these analyses enabled us to determine the composition of NaCuUS<sub>3</sub>·<i>x</i>H<sub>2</sub>O and obtain a structural model that demonstrated the retention of the local structure within the [CuUS<sub>3</sub>]<sup>-</sup> layers throughout the hydration-dehydration process. Band structure, density of states, and Bader charge calculations for NaCuUS<sub>3</sub>, NaCuUS<sub>3</sub>·<i>x</i>H<sub>2</sub>O, and NaCuNpS<sub>3</sub> along with X-ray absorption near edge structure, UV-vis-NIR, and work function measurements on <i>A</i>CuUS<sub>3</sub> (<i>A</i> = Na, K, and Rb) and NaCuUS<sub>3</sub>·<i>x</i>H<sub>2</sub>O samples were carried out to demonstrate that electronic properties arise from the [Cu<i>T</i>S<sub>3</sub>]<sup>-</sup> layers and show surprisingly little dependence on the interlayer distance. Chalcogen ; Chemistry ; Transuranium element ; Isostructural ; Density functional theory ; Actinide ; Sulfide ; Absorption (acoustics) ; Crystallography ; Electronic structure ; Inorganic chemistry ; Physical chemistry ; Crystal structure ; Computational chemistry ; Organic chemistry ; Materials science Crystal Structures and Properties ; Radioactive element chemistry and processing ; Iron-based superconductors research
Authors: Trent Barnard | Steven Tseng | James P. Darby | Albert P. Bartók | Anders Broo | Gabriele C. Sosso
Source: Molecular Systems Design & Engineering (article, 2022-11-03)
Field: Materials Science — Materials Chemistry

Leveraging genetic algorithms to maximise the predictive capabilities of the SOAP descriptor The smooth overlap of atomic positions (SOAP) descriptor represents an increasingly common approach to encode local atomic environments in a form readily digestible to machine learning algorithms. SOAP ; ENCODE ; Computer science ; Algorithm ; Artificial intelligence ; Genetic algorithm ; Machine learning ; Programming language ; Biology ; Genetics Machine Learning in Materials Science ; Computational Drug Discovery Methods ; X-ray Diffraction in Crystallography
Authors: Xinyi Wu | Yun Zhang | Jiahui Yu | Chengyun Zhang | Haoran Qiao | Yejian Wu | Xinqiao Wang | Zhipeng Wu | Hongliang Duan
Source: Scientific Reports (article, 2022-10-12)
Field: Materials Science — Materials Chemistry

Virtual data augmentation method for reaction prediction To improve the performance of data-driven reaction prediction models, we propose an intelligent strategy for predicting reaction products using available data and increasing the sample size using fake data augmentation. In this research, fake data sets were created and augmented with raw data for constructing virtual training models. Fake reaction datasets were created by replacing some functional groups, i.e., in the data analysis strategy, the fake data as compounds with modified functional groups to increase the amount of data for reaction prediction. This approach was tested on five different reactions, and the results show improvements over other relevant techniques with increased model predictivity. Furthermore, we evaluated this method in different models, confirming the generality of virtual data augmentation. In summary, virtual data augmentation can be used as an effective measure to solve the problem of insufficient data and significantly improve the performance of reaction prediction. Computer science ; Generality ; Raw data ; Data mining ; Sample (material) ; Measure (data warehouse) ; Machine learning ; Artificial intelligence Machine Learning in Materials Science ; Bioinformatics and Genomic Networks ; Gene expression and cancer classification
Authors: Shunnian Wu | W.P. Cathie Lee | Ping Wu
Source: Scientific Reports (article, 2022-02-21)
Field: Materials Science — Materials Chemistry

Origin of observed narrow bandgap of mica nanosheets Mica nanosheets possess peculiar feature of narrowed bandgap with the decrease of thickness but a conclusive theoretical understanding of the narrowing mechanisms is still under development. In this report, first-principles calculations were carried out to investigate the electronic band structure of mica nanosheets with the deposition of K<sub>2</sub>CO<sub>3</sub>. Bulk mica shows an indirect bandgap of 4.90 eV. Mica nanosheets show similar electronic structures to bulk mica with a gradually increased bandgap of 4.44 eV, 4.52 eV and 4.67 eV for 1-layer, 2-layers and 3-layers nanosheets, respectively, which is attributed to the lattice relaxation. K<sub>2</sub>CO<sub>3</sub> is found to have strong affinity towards mica nanosheets. The K<sub>2</sub>CO<sub>3</sub> deposited mica nanosheets showed an increased bandgap with the increase of thickness, consistent with experimental observations. The calculated bandgap of K<sub>2</sub>CO<sub>3</sub> deposited mica for 2-layers and 3-layers nanosheets are 2.60 eV and 2.75 eV, respectively, which are comparable with the corresponding experimental values of 2.5 eV and 3.0 eV. Our theoretical findings support the experimental evidence of surface contamination of mica by K<sub>2</sub>CO<sub>3</sub>, and provide new insight into the structure and properties of 2D mica. Mica ; Band gap ; Materials science ; Nanotechnology ; Deposition (geology) ; Optoelectronics ; Composite material 2D Materials and Applications ; Ga2O3 and related materials ; Gas Sensing Nanomaterials and Sensors
Authors: Estefanía González Solveyra | David H. Thompson | Igal Szleifer
Source: Polymers (article, 2022-02-14)
Field: Materials Science — Surfaces, Coatings and Films

Proteins Adsorbing onto Surface-Modified Nanoparticles: Effect of Surface Curvature, pH, and the Interplay of Polymers and Proteins Acid–Base Equilibrium Protein adsorption onto nanomaterials is a process of vital significance and it is commonly controlled by functionalizing their surface with polymers. The efficiency of this strategy depends on the design parameters of the nanoconstruct. Although significant amount of work has been carried out on planar surfaces modified with different types of polymers, studies investigating the role of surface curvature are not as abundant. Here, we present a comprehensive and systematic study of the protein adsorption process, analyzing the effect of curvature and morphology, the grafting of polymer mixtures, the type of monomer (neutral, acidic, basic), the proteins in solution, and the conditions of the solution. The theoretical approach we employed is based on a molecular theory that allows to explicitly consider the acid-base reactions of the amino acids in the proteins and the monomers on the surface. The calculations showed that surface curvature modulates the molecular organization in space, but key variables are the bulk pH and salt concentration (in the millimolar range). When grafting the NP with acidic or basic polymers, the surface coating could disfavor or promote adsorption, depending on the solution's conditions. When NPs are in contact with protein mixtures in solution, a nontrivial competitive adsorption process is observed. The calculations reflect the balance between molecular organization and chemical state of polymers and proteins, and how it is modulated by the curvature of the underlying surface. Adsorption ; Polymer ; Curvature ; Protein adsorption ; Chemical engineering ; Polymer adsorption ; Nanomaterials ; Materials science ; Nanoparticle ; Monomer ; Surface modification ; Chemistry ; Polymer chemistry ; Organic chemistry ; Nanotechnology Polymer Surface Interaction Studies ; 3D Printing in Biomedical Research ; Protein purification and stability