jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Mathias Krämer | Bar Favelukis | Ayman A. El‐Zoka | Maxim Sokol | Brian A. Rosen | Noam Eliaz | Se‐Ho Kim | Baptiste Gault
Source: Advanced Materials (article, 2023-08-23)
Field: Materials Science — Materials Chemistry

Near‐Atomic‐Scale Perspective on the Oxidation of Ti<sub>3</sub>C<sub>2</sub>T<sub><i>x</i></sub> MXenes: Insights from Atom Probe Tomography MXenes are a family of 2D transition metal carbides and nitrides with remarkable properties, bearing great potential for energy storage and catalysis applications. However, their oxidation behavior is not yet fully understood, and there are still open questions regarding the spatial distribution and precise quantification of surface terminations, intercalated ions, and possible uncontrolled impurities incorporated during synthesis and processing. Here, atom probe tomography (APT) analysis of as-synthesized Ti<sub>3</sub> C<sub>2</sub> T<sub>x</sub> MXenes reveals the presence of alkali (Li, Na) and halogen (Cl, F) elements as well as unetched Al. Following oxidation of the colloidal solution of MXenes, it is observed that the alkalis are enriched in TiO<sub>2</sub> nanowires. Although these elements are tolerated through the incorporation by wet chemical synthesis, they are often overlooked when the activity of these materials is considered, particularly during catalytic testing. This work demonstrates how the capability of APT to image these elements in 3D at the near-atomic scale can help to better understand the activity and degradation of MXenes, in order to guide their synthesis for superior functional properties. MXenes ; Materials science ; Atom probe ; Nitride ; Catalysis ; Nanotechnology ; Alkali metal ; Chemical physics ; Halogen ; Carbide ; Chemical engineering ; Inorganic chemistry ; Layer (electronics) ; Metallurgy ; Chemistry ; Organic chemistry MXene and MAX Phase Materials ; Ferroelectric and Negative Capacitance Devices ; Metal and Thin Film Mechanics
Authors: Callum R. Nicoll | Marta Massari | Marco W. Fraaije | María Laura Mascotti | Andrea Mattevi
Source: Current Opinion in Structural Biology (review, 2023-08-04)
Field: Materials Science — Materials Chemistry

Impact of ancestral sequence reconstruction on mechanistic and structural enzymology Ancestral sequence reconstruction (ASR) provides insight into the changes within a protein sequence across evolution. More specifically, it can illustrate how specific amino acid changes give rise to different phenotypes within a protein family. Over the last few decades it has established itself as a powerful technique for revealing molecular common denominators that govern enzyme function. Here, we describe the strength of ASR in unveiling catalytic mechanisms and emerging phenotypes for a range of different proteins, also highlighting biotechnological applications the methodology can provide. Sequence (biology) ; Computational biology ; Biology ; Phenotype ; Evolutionary biology ; Function (biology) ; Protein sequencing ; Protein function ; Protein family ; Sequence alignment ; Peptide sequence ; Genetics ; Gene Enzyme Structure and Function ; Microbial Metabolic Engineering and Bioproduction ; RNA and protein synthesis mechanisms
Authors: Maria Teresa Henriques Alves Ferreira | Eliana Soldado | Giovanni Borsoi | María Paula Mendes | Inês Flores‐Colen
Source: Applied Sciences (article, 2023-12-01)
Field: Materials Science — Materials Chemistry

Nanomaterials Applied in the Construction Sector: Environmental, Human Health, and Economic Indicators Over the past two decades, the application of nanostructured materials in construction, such as concrete, paint, coatings, glass, renders, plasters, thermal insulation, steel, and even sensors, has become increasingly prevalent. However, previous studies and reports have raised concerns about the ecotoxicity and long-term impact of nanomaterials on human health and the environment. National and international legislation and regulations are struggling to keep up with the rapid development of nanomaterials, taking into account their unique characteristics and essential requirements for application and commercialization. This paper, based on existing standards for conventional materials and bibliometric networks of papers focused on nanomaterials, conducts a critical review and proposes relevant indicators for the application of nanomaterials in the construction sector. These indicators should be mandatory and are divided into environmental, human health, and economic perspectives, providing a risk assessment framework for applying nanomaterial-based constructive solutions oriented to environmental, social, and economic sustainability. Commercialization ; Human health ; Sustainability ; Legislation ; Business ; Environmental planning ; Risk analysis (engineering) ; Environmental science ; Environmental health ; Political science Nanoparticles: synthesis and applications ; Healthcare and Environmental Waste Management
Authors: Jordi Vila | Miquel Solà | Thierry Achard | Stéphane Bellemin‐Laponnaz | Anna Pla‐Quintana | Anna Roglans
Source: ACS Catalysis (article, 2023-02-17)
Field: Chemistry — Organic Chemistry

Rh(I) Complexes with Hemilabile Thioether-Functionalized NHC Ligands as Catalysts for [2 + 2 + 2] Cycloaddition of 1,5-Bisallenes and Alkynes The [2 + 2 + 2] cycloaddition of 1,5-bisallenes and alkynes under the catalysis of Rh(I) with hemilabile thioether-functionalized N-heterocyclic carbene ligands is described. This protocol effectively provides an entry to different <i>trans</i>-5,6-fused bicyclic systems with two exocyclic double bonds in the cyclohexene ring. The process is totally chemoselective with the two internal double bonds of the 1,5-bisallenes being involved in the cycloaddition. The complete mechanism of this transformation as well as the preference for the <i>trans</i>-fusion over the <i>cis</i>-fusion has been rationalized by density functional theory calculations. The reaction follows a typical [2 + 2 + 2] cycloaddition mechanism. The oxidative addition takes place between the alkyne and one of the allenes and it is when the second allene is inserted into the rhodacyclopentene that the <i>trans</i>-fusion is generated. Remarkably, the hemilabile character of the sulfur atom in the N-heterocyclic carbene ligand modulates the electron density in key intermediates, facilitating the overall transformation. Cycloaddition ; Thioether ; Carbene ; Chemistry ; Catalysis ; Allene ; Stereochemistry ; Ligand (biochemistry) ; Alkyne ; Medicinal chemistry ; Cationic polymerization ; Organic chemistry Catalytic Alkyne Reactions ; N-Heterocyclic Carbenes in Organic and Inorganic Chemistry ; Synthetic Organic Chemistry Methods
Authors: Luiza A. Mercante | Kelcilene B. R. Teodoro | Danilo dos Santos | Francisco Vieira dos Santos | Camilo Arturo Suárez Ballesteros | Tian Ju | Gareth R. Williams | Daniel S. Côrrea
Source: Polymers (review, 2023-11-01)
Field: Materials Science — Biomaterials

Recent Progress in Stimuli-Responsive Antimicrobial Electrospun Nanofibers Electrospun nanofibrous membranes have garnered significant attention in antimicrobial applications, owing to their intricate three-dimensional network that confers an interconnected porous structure, high specific surface area, and tunable physicochemical properties, as well as their notable capacity for loading and sustained release of antimicrobial agents. Tailoring polymer or hybrid-based nanofibrous membranes with stimuli-responsive characteristics further enhances their versatility, enabling them to exhibit broad-spectrum or specific activity against diverse microorganisms. In this review, we elucidate the pivotal advancements achieved in the realm of stimuli-responsive antimicrobial electrospun nanofibers operating by light, temperature, pH, humidity, and electric field, among others. We provide a concise introduction to the strategies employed to design smart electrospun nanofibers with antimicrobial properties. The core section of our review spotlights recent progress in electrospun nanofiber-based systems triggered by single- and multi-stimuli. Within each stimulus category, we explore recent examples of nanofibers based on different polymers and antimicrobial agents. Finally, we delve into the constraints and future directions of stimuli-responsive nanofibrous materials, paving the way for their wider application spectrum and catalyzing progress toward industrial utilization. Nanofiber ; Electrospinning ; Nanotechnology ; Antimicrobial ; Materials science ; Membrane ; Polymer ; Chemistry ; Composite material Electrospun Nanofibers in Biomedical Applications ; Graphene and Nanomaterials Applications ; Advanced Sensor and Energy Harvesting Materials
Authors: Tingting Jiang | Jianpeng Zong | Yuhua Feng | Hongyu Chen
Source: Precision Chemistry (article, 2023-02-09)
Field: Materials Science — Materials Chemistry

Combining the Curvature and Ligand Effects for Regioselective Growth on Au Nano-bipyramids We demonstrate the regioselective growth of Au on Au nano-bipyramids, either with etching of the tips, uniform coating except the tips, or forming a single island on the axial tip or an island on the equatorial corner. Importantly, the regioselectivity not only arises from the local curvature, as suggested by the recent literature, but also critically depends on the extent of ligand coverage on the seed surface. It is important to consider the competitive growth together with the curvature-ligand interplay: when there are insufficient ligands, they bind preferentially to the sharp tip for high surface energy, so that the remaining growth materials are diverted elsewhere; when the bipyramid is fully covered by ligands, the growth then selectively occurs at the tips because of the larger gaps among the ligands there. Our results demonstrate the great potentials in the rational design and synthesis when constructing sophisticated hybrid structures for functional nanomaterials. Regioselectivity ; Ligand (biochemistry) ; Curvature ; Nanomaterials ; Etching (microfabrication) ; Nanotechnology ; Nano- ; Rational design ; Chemistry ; Materials science ; Coating ; Engraving ; Composite material ; Geometry ; Organic chemistry ; Catalysis ; Mathematics Quantum Dots Synthesis And Properties ; Molecular Junctions and Nanostructures ; Nanocluster Synthesis and Applications
Authors: Feng Gao | Lei Zhang | Libin Yang | Xuefei Zhou | Yalei Zhang
Source: Nanomaterials (article, 2023-01-09)
Field: Materials Science — Materials Chemistry

Structural Properties of Graphene Oxide Prepared from Graphite by Three Different Methods and the Effect on Removal of Cr(VI) from Aqueous Solution Herein, three types of graphene oxides (GOs, GO-M1, GO-M2 and GO-M3) have been successfully prepared from graphite by three different methods and utilized for the removal of Cr(VI) from aqueous solutions. Further, the effects of initial concentration and pH, adsorbent dosage, contact time and temperature on the adsorption performance of GOs were investigated by batch adsorption experiments. Furthermore, the adsorption mechanisms for Cr(VI) adsorption by GOs are mainly the redox reaction and electrostatic attraction, while there are also pore filling, ion exchange and complexation involved in these adsorption processes. The adsorption kinetic and isotherm data indicate that these adsorption processes of GOs on Cr(VI) are dominantly monolayer chemisorption and equilibrium can be reached in 30 min. The saturation adsorption capacities (Q<sub>m</sub>, 298.15 K) of GO-M1, GO-M2 and GO-M3 for Cr(VI) are estimated to be 3.5412 mg⋅g<sup>-1</sup>, 2.3631 mg⋅g<sup>-1</sup> and 7.0358 mg⋅g<sup>-1</sup>, respectively. Moreover, the adsorption thermodynamic study showed that these adsorption processes of Cr(VI) by the three types of GOs at 298.15 K to 323.15 K are endothermic, entropy-driven and thermodynamically spontaneous and feasible. Overall, these findings provided vital insights into the mechanism and application of Cr(VI) removal by GOs. Adsorption ; Aqueous solution ; Chemisorption ; Graphene ; Graphite ; Graphite oxide ; Oxide ; Monolayer ; Saturation (graph theory) ; Inorganic chemistry ; Chemistry ; Materials science ; Redox ; Chemical engineering ; Physical chemistry ; Organic chemistry ; Nanotechnology Graphene research and applications ; Adsorption and biosorption for pollutant removal ; Graphene and Nanomaterials Applications
Authors: Chinmayee Pattnaik | Ritisnigdha Mishra | Ashok Kumar Sahu | Laxmi Narayan Sahoo | Naba K. Sahoo | Sukanta Kumar Tripathy | Satyanarayan Sahoo
Source: Sensors & Diagnostics (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Green synthesis of glucose-capped stable silver nanoparticles: a cost-effective sensor for the selective detection of Hg<sup>2+</sup> ions in aqueous solutions We, herein, report green synthesis of glucose-capped stable silver nanoparticles using Ocimum sanctum (tulsi) leaf extract for selective detection of Hg 2+ ions in an aqueous solution. Aqueous solution ; Ocimum ; Chemistry ; Silver nanoparticle ; Nuclear chemistry ; Nanoparticle ; Ion ; Inorganic chemistry ; Nanotechnology ; Materials science ; Organic chemistry ; Botany Nanoparticles: synthesis and applications ; Electrochemical Analysis and Applications
Authors: Sitaramanjaneya Mouli Thalluri | Jhonatan Rodríguez‐Pereira | Raúl Zazpe | Bilal Bawab | Eva Kolíbalová | Luděk Jelínek | Jan M. Macák
Source: Small (article, 2023-04-17)
Field: Materials Science — Materials Chemistry

Enhanced CO Functionality on Carbon Papers Ensures Lowering Nucleation Delay of ALD for Ru towards Unprecedented Alkaline HER Activity The success in lowering the nucleation delay for Atomic Layer Deposition (ALD) of Ru on carbon surfaces is mitigated by constructive pretreatments resulting enhancement of CO functionality. Treatment of the carbon papers (CP) allowed Ru species deposition for minimum number of ALD cycles (25 cycles) with good conformality. The development of electrocatalysts from single atoms to nanoparticles (NPs) on conductive supports with low metal loadings, thus improving performance, is essential in electrocatalysis. For alkaline hydrogen evolution reaction, ALD decorated CPs with Ru exhibit low onset potentials of ≈4.7 mV versus reversable hydrogen electrode (RHE) (at 10 mA cm<sup>-2</sup> ) and a high turnover frequency of 1.92 H<sub>2</sub> s<sup>-1</sup> at 30 mV versus RHE. The Ru decorated CPs show comparable to higher catalytic activity than of Platinum (Pt) decorated CP also developed by ALD. The current representation of unfamiliar catalytic activities of Ru active centers developed by ALD, pave a bright and sustainable path for energy conversion reactions. Nucleation ; Carbon fibers ; Materials science ; Chemical engineering ; Nanotechnology ; Chemistry ; Composite material ; Organic chemistry ; Engineering Catalytic Processes in Materials Science ; Electrocatalysts for Energy Conversion ; Catalysis and Oxidation Reactions
Authors: Dylan A. Sherman | Mario Gutiérrez | Ian R. Griffiths | Samraj Mollick | Nader Amin | Abderrazzak Douhal | Jin‐Chong Tan
Source: Advanced Functional Materials (article, 2023-06-21)
Field: Chemistry — Inorganic Chemistry

Guest Entrapment in Metal‐Organic Nanosheets for Quantifiably Tuneable Luminescence Abstract Luminescent metal‐organic frameworks (LMOFs) are promising materials for nanophotonic applications due to their tuneable structure and programmability. Yet, the 3D nature of LMOFs creates challenges for stability, optical transparency, and device integration. Metal‐organic nanosheets (MONs) potentially overcome these limitations by combining the benefits of metal‐organic frameworks (MOFs) with an atomically thin morphology of large planar dimensions. Herein, the bottom‐up synthesis of few‐layer thin ZIF‐7‐III MONs via facile low‐energy salt‐templating is reported. Employing guest@MOF design, the fluorophores Rhodamine B and Fluorescein are intercalated into ZIF‐7 nanosheets (Z7‐NS) to form light emissive systems exhibiting intense and highly photostable fluorescence. Aggregation and Förster resonance energy transfer, enabled by the MON framework, are revealed as the mechanisms behind fluorescence. By varying guest concentration, these mechanisms provide predictable quantified control over emission chromaticity of a dual‐guest Z7‐NS material and the definition of an “emission chromaticity fingerprint” – a unique subset of the visible spectrum that a material can emit by fluorescence. Materials science ; Chromaticity ; Luminescence ; Fluorescence ; Nanotechnology ; Metal-organic framework ; Förster resonance energy transfer ; Optoelectronics ; Optics Metal-Organic Frameworks: Synthesis and Applications ; Nanoplatforms for cancer theranostics ; Magnetism in coordination complexes
Authors: Anne-Caroline Genix | Vera Bocharova | Bobby Carroll | Philippe Dieudonné-George | Edouard Chauveau | Alexei P. Sokolov | Julian Oberdisse
Source: ACS Applied Materials & Interfaces (article, 2023-01-26)
Field: Materials Science — Polymers and Plastics

How Tuning Interfaces Impacts the Dynamics and Structure of Polymer Nanocomposites Simultaneously Fundamental understanding of the macroscopic properties of polymer nanocomposites (PNCs) remains difficult due to the complex interplay of microscopic dynamics and structure, namely interfacial layer relaxations and three-dimensional nanoparticle (NP) arrangements. The effect of surface modification by alkyl methoxysilanes at different grafting densities has been studied in PNCs made of poly(2-vinylpyridine) and spherical 20 nm silica NPs. The segmental dynamics has been probed by broadband dielectric spectroscopy and the filler structure by small-angle X-ray scattering and reverse Monte Carlo simulations. By combining the particle configurations with the interfacial layer properties, it is shown how surface modification tunes the attractive polymer-particle interactions: bare NPs slow down the polymer interfacial layer dynamics over a thickness of ca. 5 nm, while grafting screens these interactions. Our analysis of interparticle spacings and segmental dynamics provides unprecedented insights into the effect of surface modification on the main characteristics of PNCs: particle interactions and polymer interfacial layers. Materials science ; Polymer ; Polymer nanocomposite ; Nanocomposite ; Surface modification ; Particle (ecology) ; Molecular dynamics ; Chemical physics ; Nanoparticle ; Dielectric ; Monte Carlo method ; Dissipative particle dynamics ; Grafting ; Scattering ; Nanotechnology ; Composite material ; Chemical engineering ; Optics ; Computational chemistry ; Optoelectronics Polymer Nanocomposites and Properties ; Dielectric materials and actuators ; Polymer Nanocomposite Synthesis and Irradiation
Authors: Gaurav Jhaa | Pattath D. Pancharatna | Musiri M. Balakrishnarajan
Source: ACS Omega (article, 2023-01-26)
Field: Materials Science — Materials Chemistry

Topological Impact of Delocalization on the Stability and Band Gap of Partially Oxidized Graphene Strategic perturbations on the graphene framework to inflict a tunable energy band gap promises intelligent electronics that are smaller, faster, flexible, and much more efficient than silicon. Despite different chemical schemes, a clear scalable strategy for micromanaging the band gap is lagging. Since conductivity arises from the delocalized π-electrons, chemical intuition suggests that selective saturation of some sp<sup>2</sup> carbons will allow strategic control over the band gap. However, the logical cognition of different 2D π-delocalization topologies is complex. Their impact on the thermodynamic stability and band gap remains unknown. Using partially oxidized graphene with its facile and reversible epoxides, we show that delocalization overwhelmingly influences the nature of the frontier bands. Organic electronic effects like hyperconjugation, conjugation, aromaticity, etc. can be used effectively to understand the impact of delocalization. By keeping a constant C<sub>4</sub>O stoichiometry, the relative stability of various π-delocalization topologies is directly assessed without resorting to resonance energy concepts. Our results demonstrate that >C=C< and aromatic sextets are the two fundamental blocks resulting in a large band gap in isolation. Extending the delocalization across these units will increase the stability at the expense of the band gap. The band gap is directly related to the extent of bond alternation within the π-framework, with forced single/double bonds causing the large gap. Furthermore, it also establishes the ground rules for the thermodynamic stability associated with the π-delocalization in 2D systems. We anticipate that our findings will provide the heuristic guidance for designing partially saturated graphene with the desired band gap and stability using chemical intuition. Delocalized electron ; Band gap ; Graphene ; Chemical physics ; Aromaticity ; Materials science ; Topology (electrical circuits) ; Computational chemistry ; Nanotechnology ; Chemistry ; Physics ; Quantum mechanics ; Optoelectronics ; Molecule ; Mathematics Graphene research and applications ; Molecular Junctions and Nanostructures ; Fullerene Chemistry and Applications
Authors: Hangyu Long | Huawen Hu | Kui Wen | Xuezhang Liu | Shuang Liu | Quan Zhang | Ting Chen
Source: Molecules (article, 2023-03-21)
Field: Materials Science — Materials Chemistry

Thickness Effects on Boron Doping and Electrochemical Properties of Boron-Doped Diamond Film As a significant parameter in tuning the structure and performance of the boron-doped diamond (BDD), the thickness was focused on the mediation of the boron doping level and electrochemical properties. BDD films with different thicknesses were deposited on silicon wafers by the hot filament chemical vapor deposition (HFCVD) method. The surface morphology and composition of the BDD films were characterized by SEM and Raman, respectively. It was found that an increase in the BDD film thickness resulted in larger grain size, a reduced grain boundary, and a higher boron doping level. The electrochemical performance of the electrode equipped with the BDD film was characterized by cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS) in potassium ferricyanide. The results revealed that the thicker films exhibited a smaller peak potential difference, a lower charge transfer resistance, and a higher electron transfer rate. It was believed that the BDD film thickness-driven improvements of boron doping and electrochemical properties were mainly due to the columnar growth mode of CVD polycrystalline diamond film, which led to larger grain size and a lower grain boundary density with increasing film thickness. Materials science ; Diamond ; Boron ; Chemical vapor deposition ; Raman spectroscopy ; Doping ; Silicon ; Cyclic voltammetry ; Grain boundary ; Dielectric spectroscopy ; Grain size ; Analytical Chemistry (journal) ; Wafer ; Electrochemistry ; Composite material ; Electrode ; Chemical engineering ; Nanotechnology ; Metallurgy ; Microstructure ; Optoelectronics ; Chemistry ; Optics Diamond and Carbon-based Materials Research ; Semiconductor materials and devices ; Force Microscopy Techniques and Applications