jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ilmir R. Gilfanov | Roman S. Pavelyev | Л. Е. Никитина | E.M. KOLESNIKOVA | Д.П. Герасимова | Lubov V. Frantsuzova | О. Т. Шипина | A. A. Alexandrov | E.A. SARBAZYAN | А. В. Герасимов
Source: Herald Of Technological University (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

SYNTHESIS OF BODIPY LUMINOPHORE CONJUGATES A study of cell morphology and biological processes in living systems is necessary for the development of ideas about physiological adaptation of multicellular organisms. It can be achieved through the preparation of new highly sensitive probes with a fluorescent label. In particular, they are bioconjugates combining fragments of a luminophore and a biologically active component via a spacer group. Dyes of the boron(III)dipyrromethenate (BODIPY) family are promising compounds as fluorophores. They are known for unique physicochemical properties and the ability for fine tuning through simple modification of a structure. On the other hand, monoterpene alcohols are promising agents as a biologically active component of a bioconjugate. They have a wide range of biological activities like antifungal, antioxidant, and membrane protective activity. In this regard, we assumed the combining fragments of BODIPY dyes and monoterpenoids in one molecule will promote the obtaining of compounds with new useful properties. As the result of the development of a synthetical method for preparation of the BODIPY conjugate with (+)-myrtenol, we obtained the conjugate with an independent significance. It does not contain a terpene fragment. This conjugate is the product of the reaction of meso-carboxysubstituted BODIPY with dicyclohexylurea, forming from the hydration of dicyclohexylcarboxydiimide. The last one is a well-known catalyst used in organic synthesis to produce amides, esters and anhydrides. The structure and the geometry of the isolated conjugate molecule were confirmed using 1H NMR spectroscopy and X-ray diffraction. Thus, we discovered the formation of the interaction product of meso-carboxysubstituted BODIPY with dicyclohexylcarboxydiimide in significant quantities. It is important since much attention is paid to the yield of the target compounds during development of fluorescently labeled probes as well as any practically important products. BODIPY ; Luminophore ; Conjugate ; Materials science ; Fluorescence ; Optoelectronics ; Mathematics ; Physics ; Luminescence Organoboron and organosilicon chemistry ; Luminescence and Fluorescent Materials ; Boron Compounds in Chemistry
Authors: Yingjing Zhang | Junye Shi | Donglin Han | Shanyu Zheng | Feihong Du | Qiang Li | Zhenhua Ma | Yezhan Lin | Yifan Zhao | Guodong Hou | Xin Chen | Tiannan Yang | Binbin Yu | Jiangping Chen | Kailiang Ren | Xiaoshi Qian
Source: SSRN Electronic Journal (preprint, 2024-01-01)
Field: Materials Science — Materials Chemistry

A Flexible, Thin-Film Electrocaloric Cooling Panel with Fine-Tuned Cooling Performances Electrocaloric effect ; Materials science ; Heat sink ; Ferroelectricity ; Optoelectronics ; Power density ; Power (physics) ; Active cooling ; Computer cooling ; Cooling capacity ; Cooling curve ; Operating temperature ; Water cooling ; Mechanical engineering ; Electrical engineering ; Thermal management of electronic devices and systems ; Thermodynamics ; Engineering Ferroelectric and Piezoelectric Materials ; Dielectric materials and actuators ; Advanced Sensor and Energy Harvesting Materials
Authors: Minjuan Cai | Huibin Qiu | Xiaoping Chen | Xudong Wang | Zhixiong Cai
Source: SSRN Electronic Journal (preprint, 2024-01-01)
Field: Materials Science — Materials Chemistry

Extension of Phosphorescence and Delayed Fluorescence Lifetime of Carbon Dots Using Substrate-Assisted Method Phosphorescence ; Extension (predicate logic) ; Fluorescence ; Substrate (aquarium) ; Carbon fibers ; Materials science ; Nanotechnology ; Optoelectronics ; Computer science ; Physics ; Optics ; Biology ; Composite material Carbon and Quantum Dots Applications ; Electrochemical sensors and biosensors ; Analytical chemistry methods development
Authors: Nada F. Alzaaqi | Tandabany Dinadayalane
Source: Proceedings of the World Congress on Recent Advances in Nanotechnology (article, 2024-04-01)
Field: Materials Science — Materials Chemistry

Density Functional Theory Study of 1,2-, 1,3- and 1,4-Dinitrogen Doping in Graphene The prompt development of carbon-based nanostructured materials has received a wide-spread interest due to their novel physico-chemical properties and applications [1].Modification of 2D graphene with heteroatom substitution is one of the efficient approaches to tuning its electronic and chemical properties.Nitrogen-doped graphene has stimulated lots of interest in manipulating the properties of graphene for applications in diverse research areas [2].Experimental and theoretical studies revealed that doping configuration of nitrogen dopants in graphene can significantly influence the material properties [3], [4], [5], [6].In this study, the finite-sized graphene model, C186H36, was considered to investigate double nitrogen doping within six-membered rings of graphene.Graphitic nitrogen atoms were employed due to their efficiency in fine-tuning the performance of oxygen reduction reaction (ORR) activity and opening of band gap.Three possibilities of dinitrogen doping are 1,2-, 1,3-and 1,4-substitutions, which may consider correspondingly as ortho-, meta-, and para-like substitutions.This comprehensive computational study presents the results of positional preference of double nitrogen doping in multiple non-equivalent six-membered rings.Our aim is to investigate the positional preference of the above-mentioned three different doping possibilities and to reveal any selectivity for doping of two nitrogen atoms within the rings.All structures were fully optimized using density functional theory (DFT) at B3LYP/6-31G(d) level.The energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) values for all the positional isomers were calculated at TPSSh/6-31G(d) level using B3LYP/6-31G(d) optimized geometries.Relative stabilities of these isomers generally follow the trend: 1,4-> 1,3-> 1,2substitution.Interestingly, the location of the ring plays a role in determining the relative stabilities of double nitrogen dopants.Our computational study predicts that the most stable isomers have two nitrogen atoms doped close to the zigzag edge.However, the nitrogen doping at the armchair edge provides the structures with high relative energy.The effect of nitrogen dopants in graphene on HOMO and LUMO energies and HOMO-LUMO energy gaps was analyzed.Our study indicates that the band gap can be opened by controlled nitrogen doping in the graphene model. Graphene ; Density functional theory ; Doping ; Materials science ; Graphene nanoribbons ; Chemical physics ; Computational chemistry ; Condensed matter physics ; Nanotechnology ; Chemistry ; Optoelectronics ; Physics Graphene research and applications ; Molecular Junctions and Nanostructures ; Organic Electronics and Photovoltaics
Authors: Maja Varga Pajtler | Ivan Kováč | Mateo Topalović | Igor Lukačević
Source: The Journal of Chemical Physics (article, 2024-12-16)
Field: Materials Science — Materials Chemistry

Magnetic ordering and half-metallicity in hydrogenated graphene-hBN nanoribbons Graphene (Gr) and hexagonal boron nitride (hBN) nanoribbons have shown significant potential for various applications owing to their unique electronic and magnetic properties. This study explored the effects of hydrogenation on the magnetic and electronic properties of Gr-hBN nanoribbons (Gr/BNNRs). The influence of hydrogenation of one or both edges, i.e., Gr edge and B or N edge, combined with different interface types, on the magnetic ordering and occurrence of half-metallicity in Gr/BNNRs was investigated using spin-polarized density functional theory. The findings reveal that hydrogenation induces ferromagnetism or ferrimagnetism, depending on the edge and interface configuration, and leads to half-metallicity in several configurations. These properties suggest Gr/BNNRs as promising materials for spintronic devices, where the ability to control magnetic ordering and electronic behavior via edge hydrogenation could be pivotal. The results highlight the potential for fine-tuning magnetic and electronic properties in Gr/BNNRs, paving the way for their application in advanced spin-based technologies. Spintronics ; Ferrimagnetism ; Materials science ; Condensed matter physics ; Ferromagnetism ; Graphene nanoribbons ; Magnetic moment ; Graphene ; Density functional theory ; Enhanced Data Rates for GSM Evolution ; Nanotechnology ; Spin (aerodynamics) ; Spin polarization ; Electronic structure ; Hexagonal boron nitride ; Magnetization ; Chemistry ; Computational chemistry ; Magnetic field ; Physics Graphene research and applications ; 2D Materials and Applications ; Advancements in Battery Materials
Authors: Ferry Anggoro Ardy Nugroho
Source: Jurnal Penelitian dan Pengkajian Ilmu Pendidikan e-Saintika (article, 2024-12-09)
Field: Materials Science — Materials Chemistry

Fabrication and Characterization of Supported Porous Au Nanoparticles Porous plasmonic nanoparticles offer unique advantages for sensing and catalysis due to their high surface-to-volume ratio and localized electromagnetic field enhancements at nanoscale pores, or “hotspots.” However, current fabrication techniques, which are based on colloidal synthesis, face challenges in achieving precise control over particle size, shape, and porosity. Here, we present a robust nanofabrication method to produce supported arrays of porous Au nanoparticles with excellent dimensional and compositional control. By combining lithographically patterned AuAg alloy nanoparticles and selective dealloying via nitric acid, we achieve particle porosity without compromising particle morphology. Specifically, the method allows fabrication of supported porous nanoparticles with tunable dimension and porosity. Our approach demonstrates precise control of nanoparticle porosity by varying the initial Ag content in the alloy. Optical characterization reveals a blueshift in the extinction peak with increasing porosity, attributed to the reduced effective refractive index from intraparticle voids. Notably, a tunable shift of up to 100 nm in the plasmonic peak is observed, demonstrating the potential for fine-tuning optical properties. This study highlights the versatility of the proposed method in fabricating well-defined porous plasmonic nanoparticles and their ability to modulate optical properties through porosity control. These findings not only expand the toolkit for designing advanced plasmonic materials but also open pathways for applications in plasmon-mediated sensing, catalysis, and photonic devices. Characterization (materials science) ; Fabrication ; Nanoparticle ; Materials science ; Nanotechnology ; Porosity ; Chemical engineering ; Engineering ; Composite material ; Medicine Nanoporous metals and alloys ; Nanomaterials for catalytic reactions ; Nanocluster Synthesis and Applications
Authors: Gregorio Pisaneschi | Tommaso Maria Brugo | Paolo Cosseddu | Giulia Scalet | Andrea Zucchelli
Source: SSRN Electronic Journal (preprint, 2024-01-01)
Field: Materials Science — Materials Chemistry

Enhanced Interface Adhesion in Shape Memory Alloy Hybrid Composites Via an Elastomeric Interface: An Experimental and Numerical Investigation Shape-memory alloy ; Interface (matter) ; Elastomer ; Materials science ; Composite material ; Adhesion ; Alloy Shape Memory Alloy Transformations ; Polymer composites and self-healing ; Cellular and Composite Structures
Authors: Elena Blundo | Marzia Cuccu | Federico Tuzi | Michele Re Fiorentin | Giorgio Pettinari | Atanu Patra | Salvatore Cianci | Z. R. Kudrynskyi | Marco Felici | Takashi Taniguchi | Kenji Watanabe | A. Patanè | Maurizia Palummo | A. Polimeni
Source: arXiv (Cornell University) (preprint, 2024-09-15)
Field: Materials Science — Materials Chemistry

Giant light emission enhancement in strain-engineered InSe/MS$_2$ (M=Mo,W) van der Waals heterostructures Two-dimensional crystals stack together through weak van der Waals (vdW) forces, offering unlimited possibilities to play with layer number, order and twist angle in vdW heterostructures (HSs). The realisation of high-performance optoelectronic devices, however, requires the achievement of specific band alignments, $k$-space matching between conduction band minima and valence band maxima, as well as efficient charge transfer between the constituent layers. Fine tuning mechanisms to design ideal HSs are lacking. Here, we show that layer-selective strain engineering can be exploited as an extra degree of freedom in vdW HSs to tailor their band alignment and optical properties. To that end, strain is selectively applied to MS$_2$ (M=Mo,W) monolayers in InSe/MS$_2$ HSs. This triggers a giant PL enhancement of the highly tuneable but weakly emitting InSe by one to three orders of magnitude. Resonant PL excitation measurements, supported by first-principle calculations, provide evidence of a strain-activated direct charge transfer from the MS$_2$ MLs toward InSe. This significant emission enhancement achieved for InSe widens its range of applications for optoelectronics. Strain (injury) ; Heterojunction ; van der Waals force ; Materials science ; Condensed matter physics ; Physics ; Optoelectronics ; Nanotechnology ; Quantum mechanics ; Molecule ; Biology 2D Materials and Applications ; Perovskite Materials and Applications ; Solid-state spectroscopy and crystallography
Authors: Gyanendra Singh | Roger Guzmán | Guilhem Saïz | Wu Zhou | Jaume Gàzquez | Jordi Fraxedas | Fereshteh Masoudinia | D. Winkler | T. Claeson | N. Bergeal | G. Herranz | Alexei Kalaboukhov
Source: arXiv (Cornell University) (preprint, 2024-01-25)
Field: Materials Science — Materials Chemistry

Stoichiometric control of electron mobility and 2D superconductivity at LaAlO$_3$-SrTiO$_3$ interfaces SrTiO$_3$-based conducting interfaces, which exhibit coexistence of gate-tunable 2D superconductivity and strong Rashba spin-orbit coupling (RSOC), are candidates to host topological superconductive phases. Yet, superconductivity is usually in the dirty limit, which tends to suppress nonconventional pairing and therefore challenges these expectations. Here we report on LaAlO$_3$/SrTiO$_3$ (LAO/STO) interfaces with remarkably large mobility and mean free paths comparable to the superconducting coherence length, approaching the clean limit for superconductivity. We further show that the carrier density, mobility, and formation of the superconducting condensate are controlled by the fine-tuning of La/Al chemical ratio in the LAO film. Interestingly, we find a region in the superconducting phase diagram where the critical temperature is not suppressed below the Lifshitz transition, at odds with previous experimental investigations. These findings point out the relevance of achieving a clean-limit regime to enhance the observation of unconventional pairing mechanisms in these systems Superconductivity ; Condensed matter physics ; Pairing ; Phase diagram ; Coupling (piping) ; Coherence length ; Electron ; Physics ; Limit (mathematics) ; Materials science ; Topology (electrical circuits) ; Phase (matter) ; Quantum mechanics Electronic and Structural Properties of Oxides ; Semiconductor materials and devices ; Advanced Materials Characterization Techniques
Authors: Kaihua Zhang | Xiaofeng Wang | Zhiruo Zhou | Jing Guo | Hao Liu | Yaxin Zhai | Yifan Yao | Kun Yang | Zebing Zeng
Source: Angewandte Chemie (article, 2024-10-18)
Field: Chemistry — Organic Chemistry

Facile Access to Phosphorus Ylide‐fused Heteroarenes Possessing Tunable Optoelectronic Properties and High Nonlinear Optical Performances Abstract We report here a novel family of ylidic P‐heteroarenes ( P1 – P6 ), structurally featuring unique phosphonium cyclopentadienylide (P−Cp)‐fused π‐skeletons and synthetically prepared via an unexpected one‐pot [2+3]/[3+3] phospha‐annulation reaction. While the facile and modular synthesis allows the fine‐tuning of their optical absorptions and redox properties, single‐crystallographic and theoretical analysis of these P‐heteroarenes further reveal that the fusion of P−Cp moiety leads to substantial intramolecular charge‐separated features with high ylidic character values of up to 84 %. Benefitted from such dipolar structures, these P‐heteroarenes not only allows stepwise electrophilic substitution reaction for further structural π‐expansions, but also exhibit excellent nonlinear optical (NLO) responses and optical limiting (OL) performances comparable to or exceed those of C 60 . As a model compound, the persistent radical‐anion salt of P5a was also prepared through chemical reduction, thus offering valuable insights into the electronic structures of reduced P‐ylidic species. Our work not only established a highly efficient synthetic method toward new P‐heteroarenes, but also provide fundamental understanding of those fused‐ring ylidic P‐heterocycles with promising NLO/OL applications. Ylide ; Nonlinear optical ; Optoelectronics ; Phosphorus ; Materials science ; Black phosphorus ; Nonlinear system ; Chemistry ; Photochemistry ; Physics ; Stereochemistry Synthesis and biological activity ; Synthesis of heterocyclic compounds ; Multicomponent Synthesis of Heterocycles
Authors: Yuping Shi | Katharina Landfester | Stephen Morris
Source: arXiv (Cornell University) (preprint, 2024-04-30)
Field: Chemistry — Organic Chemistry

Fine-tuning the Microstructure and Photophysical Characteristics of Fluorescent Conjugated Copolymers Using Photoalignment and Liquid-crystalline Ordering Replicating the microstructure and near-unity excitation energy transfer efficiency in natural light-harvesting complexes (LHCs) remains a major challenge for synthetic energy-harvesting devices. Biological photosynthesis can spontaneously regulate the active ensembles of involved energy absorbing and funnelling chlorophyll-containing proteins in response to fluctuating sunlight. Here we utilize liquid crystalline (LC) ordering to fine-tune the polymer packing and photophysical properties in liquid crystalline conjugated polymer (LCCP) films for LHC biomimicry and optimizing photoluminescence quantum efficiency (PLQE). We show that the long-range orientational ordering present in a LC phase of poly(9,9-dioctylfluorene-co-benzothiadiazole) (F8BT) stabilizes a small fraction of randomly-oriented F8BT nanocrystals dispersed in an amorphous matrix of disordered F8BT chains, hence resembling a self-doped host-guest system whereby excitation energy funnelling and PLQE are reinforced significantly by three-dimensional donor-to-acceptor Forster resonance energy transfer (FRET) and dominant intrachain emission in the nano-crystalline acceptor. Furthermore, the photoalignment of nematic F8BT layers is combined to fabricate long-sought large-area-extended monodomains which exhibit &gt;60% crystallinity and ~20 nm-long interchain packing order, whilst also promoting linearly polarized emission, a new band-edge absorption species, and an extra emissive interchain excited state. Our micro-PL spectral results support the feasibility of making use of self-doped F8BT nematic films for bio-mimicry of certain structural basis and light-harvesting properties of naturally occurring LHCs. Fluorescence ; Conjugated system ; Microstructure ; Copolymer ; Materials science ; Liquid crystalline ; Photochemistry ; Optoelectronics ; Chemical engineering ; Optics ; Composite material ; Liquid crystal ; Polymer ; Chemistry ; Physics ; Engineering Advanced Polymer Synthesis and Characterization ; Polymer composites and self-healing ; Polymer Nanocomposites and Properties
Authors: Paramjeet Kaur | Shakra Jabeen | Prashant Kumar | Kawaljeet Singh Samra
Source: Functional Materials Letters (article, 2024-10-30)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Structural optimization of CO3O4 nanoparticles for enhanced energy-storage application This study explores the synthesis of Co 3 O 4 nanoparticles via hydrothermal reactions of varying durations, aiming to optimize their structural and morphological characteristics for enhanced electrochemical performance. This paper reveals that prolonged hydrothermal reaction durations result in larger crystallite sizes, microporous morphologies, and enhanced electroactive surface areas, all contributing to improved charge storage capabilities. Moreover, the fine-tuned Co 3 O 4 nanoparticles-based electrode exhibits an impressive charge storage capacity of 936 C/g at 1 A/g. The hybrid device Co 3 O 4 @nickelfoam (NF)//graphite-mixed-activated-carbon (G-AC)@NF demonstrates an outstanding energy density of 71.35 Wh/kg at 750 W/kg and retains 78% of initial capacity after 5000 cycles, inferring its noteworthy cyclic stability. The results underscore the significance of optimizing synthesis processes by varying the reaction duration and highlight the candidacy of Co 3 O 4 -based electrodes in advancing energy storage technologies. Materials science ; Microporous material ; Nanoparticle ; Energy storage ; Crystallite ; Chemical engineering ; Hydrothermal circulation ; Electrode ; Electrochemistry ; Carbon fibers ; Nanotechnology ; Supercapacitor ; Composite material ; Power (physics) ; Composite number Supercapacitor Materials and Fabrication ; Advanced battery technologies research ; Advancements in Battery Materials
Authors: Yuanyuan Li | Weiwei Yang | Haohong Song | Lihua Zhang | Junyan Zhang | Felipe Polo‐Garzon | Haodong Wang | Harry M. Meyer | De‐en Jiang | Zili Wu
Source: Research Square (preprint, 2024-05-02)
Field: Materials Science — Materials Chemistry

Tuning Pd-Pd Atomic Distance on Ceria for Efficient Methane Combustion Methane ; Catalysis ; Anaerobic oxidation of methane ; Metal ; Chemistry ; Adsorption ; Redox ; Inorganic chemistry ; Materials science ; Physical chemistry ; Organic chemistry Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Electrocatalysts for Energy Conversion
Authors: Salomé Forel | Yamaldi Midiladji Bakary | Catherine Marichy | Han Li | Wim Wenseleers | Benjamin S. Flavel | Sofie Cambré | Cerdric Desroches
Source: ECS Meeting Abstracts (article, 2024-08-09)
Field: Materials Science — Materials Chemistry

(Invited) Advance in Single-Wall Carbon Nanotubes Filling Single-wall carbon nanotubes (SWCNTs) are renowned for their outstanding charge carrier mobility, optical, thermal, and mechanical properties. Combining these characteristics with their nanometer-scale diameter renders them highly promising for developing (opto)-electronic devices, where the challenge lies in achieving miniaturization without compromising performance. In addition to their intrinsic characteristics, SWCNTs feature a hollow core that can be filled with various molecules 1 , resulting in unique one-dimensional hybrids that integrate the properties of the nanotube with those of the encapsulated molecule. This study emphasizes recent advancements, particularly the extensive chirality-sorting 2 of these hybrids and a novel methodology utilizing vapor phase infiltration and tailored synthesis strategies to create new fillers. These approaches aim to enhance control over the filling process for finer tuning of the SWCNT doping level or their photosensitization/reactivity capabilities under visible light. References [1] S. Cambré et al. Small, 2021 17, 2102585 [2] S. Forel et al. Nanoscale, 2022, 14, 8385 Carbon nanotube ; Nanotechnology ; Miniaturization ; Materials science ; Nanoscopic scale ; Nanometre ; Composite material Carbon Nanotubes in Composites ; Polydiacetylene-based materials and applications ; Fullerene Chemistry and Applications