jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Hong Liu | Haiyuan Zou | Mei Wang | Hongliang Dong | Dan Wang | Fan Li | Hao Dai | Tao Song | Shuting Wei | Yongfei Ji | Chenguang Wang | Lele Duan
Source: Small (article, 2022-09-26)
Field: Chemistry — Inorganic Chemistry

Single‐Site Heterogeneous Organometallic Ir Catalysts Embedded on Graphdiyne: Structural Manipulation Beyond the Carbon Support Accurate control over the coordination circumstances of single-atom catalysts (SACs) is decisive to their intrinsic activity. Here, two single-site heterogeneous organometallic catalysts (SHOCs), Cp*Ir-L/GDY (L = OH<sup>-</sup> and Cl<sup>-</sup> ; Cp* = pentamethylcyclopentadienyl), with the fine-tuned local coordination and electronic structure of Ir sites, are constructed by anchoring Cp*Ir complexes on graphdiyne (GDY) matrix via a one-pot procedure. The spectroscopic studies and theoretical calculations indicate that the Ir atoms in Cp*Ir-Cl/GDY and Cp*Ir-OH/GDY have a much higher oxidation state than Ir in the SAC Ir/GDY. As a proof-of-principle demonstration, the GDY-supported SHOCs are used for formic acid dehydrogenation, which display a fivefold enhancement of catalytic activity compared with SAC Ir/GDY. The kinetic isotope effect and in situ Fourier-transform infrared studies reveal that the rate-limiting step is the β-hydride elimination process, and Cp* on the Ir site accelerates the β-hydride elimination reaction. The GDY-supported SHOCs integrate the merits of both SACs and molecular catalysts, wherein the isolated Ir anchored on GDY echoes with SACs' behavior, and the Cp* ligand enables precise structural and electronic regulation like molecular catalysts. The scheme of SHOCs adds a degree of freedom in accurate regulation of the local structure, the electronic property, and therefore the catalytic performance of single-atom catalysts. Catalysis ; Hydride ; Dehydrogenation ; Chemistry ; Iridium ; Infrared spectroscopy ; Organometallic chemistry ; Infrared ; Ligand (biochemistry) ; Crystallography ; Photochemistry ; Organic chemistry ; Metal Asymmetric Hydrogenation and Catalysis ; Electrocatalysts for Energy Conversion ; Carbon dioxide utilization in catalysis
Authors: Han Umana-Kossio | Trung Dac Nguyen | Jeremy Wang | Mónica Olvera de la Cruz | John M. Torkelson
Source: Macromolecules (article, 2022-07-25)
Field: Materials Science — Polymers and Plastics

Unusual Glass Transition Breadths of Ionomers: Effects of Thermal Treatment and Charge-Carrying Side Chains Effective control over the thermal behavior and mechanical strength of polymeric materials has been highly sought for decades and continues to this day, particularly with the urgent demand for highly durable energy storage devices and soft electronics, to name a few. Here, we report a simple yet versatile approach to fine-tune the glass transition range of a family of ionomers via their side-chain structure and charge fraction. We analyze ionomers of poly(3-sulfopropyl methacrylate-ran-methyl methacrylate) that are synthesized by conventional free-radical polymerization. Using derivative heat flow curves from differential scanning calorimetry, we find that above a critical low charge-carrying side-chain fraction (fq), the glass transition temperature shifts to higher values and the glass transition breadth increases significantly in response to thermal treatment. After several thermal cycles, values of glass transition breadth as high as 90–104 °C were obtained, and the evolution from one glass transition regime to two distinct, contiguous glass transition regimes was evident. Quenched molecular dynamics simulations elucidate the roles of several key design parameters of the ionomers near the glass transition, specifically the importance of the charge-carrying polymer side chains. Analysis of energetics and structural relaxation dynamics reveals the effects of strong ionic correlations in a low dielectric constant medium and the side-chain mobility on the transition from liquid to supercooled liquid. As fq increases beyond a critical value and is accompanied by thermal treatment, the local ionic concentrations are more heterogeneous, and the distribution of the ionic cluster sizes becomes broader at the transition point. The resulting enhanced degree of compositional and dynamic heterogeneity leads to a shift in the supercooled liquid transition toward higher temperatures. Glass transition ; Differential scanning calorimetry ; Materials science ; Ionic bonding ; Supercooling ; Side chain ; Chemical physics ; Polymer ; Polymer chemistry ; Methacrylate ; Dielectric ; Chemistry ; Thermodynamics ; Polymerization ; Composite material ; Organic chemistry ; Ion ; Physics Polymer composites and self-healing ; Advanced Sensor and Energy Harvesting Materials ; Dielectric materials and actuators
Authors: Jibin Antony | Sulalit Bandyopadhyay | Jia Yang | Magnus Rønning
Source: Photochemical & Photobiological Sciences (article, 2022-12-12)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Optimizing the shape anisotropy of gold nanoparticles for enhanced light harvesting and photocatalytic applications Hybrid nanoparticles (NP) of bismutite nanodisks (BSC ND) with gold nanoparticles (Au NP) of different aspect ratios (AR), such as spheres, rods and etched rods were synthesized via a facile sonochemical method. To better control the shapes of Au NP deposited on the substrate, these were pre-synthesized prior to the deposition using a modified seed mediated growth method by altering the pH and supersaturation of the growth solution. The shift in the peak position and shape of the localized surface plasmon resonance (LSPR) absorption band associated with fine-tuning of the shape of Au NP, led to enhanced light harvesting capabilities of the hybrid. Introducing shape anisotropy in the NP brought about narrowing of bandgap and lowering of PL intensity in the hybrids, suggesting better electronic contact of the NP with BSC, and effective suppression of recombination effects. Hybrids of BSC with Au nanorods showed 14% improved degradation of methylene blue (MB) dye compared to the hybrids with nanospheres. With this study, we provide a novel promising strategy to maximize the light harvesting capacity of semiconductors by tailoring the AR of Au NP, for improved solar to chemical energy conversion. Photocatalysis ; Colloidal gold ; Materials science ; Nanoparticle ; Anisotropy ; Nanotechnology ; Optoelectronics ; Chemical engineering ; Chemistry ; Optics ; Catalysis ; Physics ; Engineering ; Organic chemistry Gold and Silver Nanoparticles Synthesis and Applications ; Copper-based nanomaterials and applications ; Quantum Dots Synthesis And Properties
Authors: Ioanna Ioannou | A. Delimitis | Yaniv Gelbstein | Theodora Kyratsi
Source: Inorganics (article, 2022-04-13)
Field: Materials Science — Materials Chemistry

Reduction of Hf via Hf/Zr Substitution in Mechanically Alloyed (Hf,Ti)CoSb Half-Heusler Solid Solutions (Hf,Zr,Ti)Co(Sb,Sn) Solid solutions were prepared by mechanical-alloying followed by hot-press method as an attempt to reduce Hf concentration and therefore the material’s cost without negatively affecting the thermoelectric performance. To this end, two different methods were applied: (a) Hf substitution with its lighter and cheaper homologue Zr; and (b) fine tuning of carrier concentration by the substitution of Sb with Sn. The isoelectronic substitution of Hf with Zr was investigated in Hf0.6-xZrxTi0.4CoSb0.8Sn0.2 solid solutions and resulted in lower power factors and ZTs. However, the low thermal conductivity of Hf0.4Zr0.2Ti0.4CoSb0.8Sn0.2 contributed in achieving a relatively good ZT~0.67 at 970 K. The effect of charge carrier concentration was investigated by preparing Hf0.4Zr0.2Ti0.4CoSb1-ySny (y = 0.15–0.25) compounds. Hf0.4Zr0.2Ti0.4CoSb0.83Sn0.17 composition prepared by six hours milling reached the highest ZT of 0.77 at 960 K. Materials science ; Substitution (logic) ; Solid solution ; Thermoelectric effect ; Thermal conductivity ; Thermoelectric materials ; Analytical Chemistry (journal) ; Chemical engineering ; Metallurgy ; Composite material ; Thermodynamics ; Chemistry ; Organic chemistry Advanced Thermoelectric Materials and Devices ; Heusler alloys: electronic and magnetic properties ; MXene and MAX Phase Materials
Authors: Jian-Rui Chen | Yan-Qi Luo | Shan He | Hao‐Long Zhou | Xiao‐Chun Huang
Source: Inorganic Chemistry (article, 2022-06-29)
Field: Chemistry — Inorganic Chemistry

Ligand Tailoring Strategy of a Metal–Organic Framework for Optimizing Methane Storage Working Capacities Methane, as the main component of natural gas, shale gas, and marsh gas, is regarded as an ideal clean energy to replace traditional fossil fuels and reduce carbon emissions. Porous materials with superior methane storage capacities are the key to the wide application of adsorbed natural gas technology in vehicle transportation. In this work, we applied a ligand tailoring strategy to a metal-organic framework (NOTT-101) to fine-tune its pore geometry, which was well characterized by gas and dye sorption measurements. High-pressure methane sorption isotherms revealed that the methane storage performance of the modified NOTT-101 can be effectively improved by decreasing the unusable uptake at 5 bar and increasing the total uptake under high pressures, achieving a substantially high volumetric methane storage working capacity of 190 cm<sup>3</sup> (STP) cm<sup>-3</sup> at 298 K and 5-80 bar. Methane ; Chemistry ; Sorption ; Natural gas ; Adsorption ; Metal-organic framework ; Bar (unit) ; Carbon fibers ; Chemical engineering ; Fossil fuel ; Waste management ; Environmental chemistry ; Organic chemistry ; Composite material ; Materials science ; Composite number Metal-Organic Frameworks: Synthesis and Applications ; Hydrocarbon exploration and reservoir analysis ; Enhanced Oil Recovery Techniques
Authors: Dhanasekaran Vikraman | Sajjad Hussain | Syed Hassan Abbas Jaffery | Hailiang Liu | K. Karuppasamy | Anandhavelu Sanmugam | Jongwan Jung | Hyun‐Seok Kim
Source: Solar RRL (article, 2022-10-27)
Field: Materials Science — Materials Chemistry

Tuning the Layered Thickness of MoTe<sub>2</sub> Thin Film for Dye‐Sensitized Solar Cells, UV and Visible Spectrum Photodetectors, and Hydrogen Evolution Reaction Atomically thick van der Waals (VdW)‐bonded layered transition metal dichalcogenide (TMD) structures have influenced the investigation of novel phenomena for modern electronics and energy devices immensely. Herein, the fabrication of atomically thick tunable mollybednum ditelluride thin films on substrates through a chemical bath methodology is shown for the first time. The proposed methodology can be used to fine tune the atomic layer thickness of MoTe 2 with highly modified surface characteristics, which is a greatly interesting feature for multifunctional nanodevice fabrication. Microscopic images confirm the atomic layer thickness‐tuned MoTe 2 . Furthermore, a photodetector assembled using few‐layer‐thick (S4) MoTe 2 shows a high photoresponsivity of 3.21 A W −1 under ultraviolet light and an excellent detectivity of 5.4 × 10 11 Jones, and a dye‐sensitized solar cell constructed using a photocathode made from S4 MoTe 2 atomic layers shows a high power conversion efficiency of 8.44%, which is much greater than that of many other layered TMD structures. In addition, synthesized S4 MoTe 2 atomic layers exhibit excellent hydrogen evolution characteristics in alkaline and acidic media. The resulting outcomes obviously establish the advantages of developed layered thick MoTe 2 to produce the outstanding interface characteristics between the vdW‐bonded atomic layers to achieve outstanding energy and semiconductor devices. Nanodevice ; Materials science ; Photodetector ; Optoelectronics ; Fabrication ; Semiconductor ; Layer (electronics) ; Atomic layer deposition ; Thin film ; Photocathode ; van der Waals force ; Nanotechnology ; Energy conversion efficiency ; Chemistry ; Molecule 2D Materials and Applications ; Advanced Photocatalysis Techniques ; Quantum Dots Synthesis And Properties
Authors: Ezer Castillo | Jackson Zhang | Nikolay Dimitrov
Source: MRS Bulletin (article, 2022-08-02)
Field: Materials Science — Materials Chemistry

All-electrochemical synthesis of tunable fine-structured nanoporous copper films Nanoporous ; Materials science ; Alloy ; Copper ; Microelectronics ; Electrochemistry ; Porosity ; Chemical engineering ; Nanoscopic scale ; Ternary operation ; Catalysis ; Thermal diffusivity ; Specific surface area ; Nanotechnology ; Electrode ; Metallurgy ; Composite material ; Physical chemistry ; Chemistry ; Organic chemistry ; Computer science Nanoporous metals and alloys ; Electrocatalysts for Energy Conversion ; Supercapacitor Materials and Fabrication
Authors: Suchart Limkatanyu | Worathep Sae‐Long | Hamid M. Sedighi | Jaroon Rungamornrat | Piti Sukontasukkul | Thanongsak Imjai | Hexin Zhang
Source: Nanomaterials (article, 2022-05-19)
Field: Materials Science — Materials Chemistry

Static and Free Vibration Analyses of Single-Walled Carbon Nanotube (SWCNT)–Substrate Medium Systems This paper proposes a novel nanobar-substrate medium model for static and free vibration analyses of single-walled carbon nanotube (SWCNT) systems embedded in the elastic substrate medium. The modified strain-gradient elasticity theory is utilized to account for the material small-scale effect, while the Gurtin-Murdoch surface theory is employed to represent the surface energy effect. The Winkler foundation model is assigned to consider the interactive mechanism between the nanobar and its surrounding substrate medium. Hamilton's principle is used to consistently derive the system governing equation, initial conditions, and classical as well as non-classical boundary conditions. Two numerical simulations are employed to demonstrate the essence of the material small-scale effect, the surface energy effect, and the surrounding substrate medium on static and free vibration responses of single-walled carbon nanotube (SWCNT)-substrate medium systems. The simulation results show that the material small-scale effect, the surface energy effect, and the interaction between the substrate and the structure led to a system-stiffness enhancement both in static and free vibration analyses. Carbon nanotube ; Materials science ; Vibration ; Substrate (aquarium) ; Composite material ; Boundary value problem ; Stiffness ; Surface energy ; Elasticity (physics) ; Physics ; Acoustics Nonlocal and gradient elasticity in micro/nano structures ; Composite Structure Analysis and Optimization ; Thermoelastic and Magnetoelastic Phenomena
Authors: Hemali Rathnayake | Sheeba Dawood | Gayani Pathiraja | Kelvin Adrah | Olubunmi O. Ayodele
Source: Sustainable Chemistry (article, 2022-05-05)
Field: Chemistry — Inorganic Chemistry

Green Synthesis of De Novo Bioinspired Porous Iron-Tannate Microstructures with Amphoteric Surface Properties Bioinspired porous microstructures of iron-tannate (Fe(III)-TA) coordination polymer framework were synthesized by catenating natural tannic acid with iron(II), using a scalable aqueous synthesis method in ambient conditions. The chemical composition, morphology, physiochemical properties, and colloidal stability of microstructures were elucidated. The surface area (SBET) and the desorption pore volume were measured to be 70.47 m2/g and 0. 44 cm3/g, respectively, and the porous structure was confirmed with an average pore dimension of ~27 nm. Microstructures were thermally stable up to 180 °C, with an initial weight loss of 13.7% at 180 °C. They exhibited high chemical stability with pH-responsive amphoteric properties in aqueous media at pH levels ranging from 2 to 12. Supporting their amphoteric sorption, microstructures exhibited rapid removal of Pb+2 from water, with 99% removal efficiency, yielding a maximum sorption capacity of 166.66 mg/g. Amphoteric microstructures of bioinspired metal–phenolate coordination polymers remain largely unexplored. Additionally, natural polyphenols have seldomly been used as polytopic linkers to construct both porous and pH-responsive amphoteric coordination polymer frameworks with a robust structure in both acidic and basic media. Thus, this de novo porous microstructure of Fe(III)-TA and its physiochemical surface properties have opened new avenues to design thermally and chemically stable, eco-friendly, low-cost amphoteric sorbents with multifunctionality for adsorption, ion exchange, separation, storage, and sensing of both anions and cations present in heterogeneous media. Chemical engineering ; Microstructure ; Adsorption ; Aqueous solution ; Sorption ; Porosity ; Polymer ; Materials science ; Colloid ; Chemical stability ; Chemistry ; Organic chemistry ; Composite material Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Chemical Synthesis and Characterization
Authors: Hong Ki Kim | Jong‐Yeong Jung | Gyumin Kang | Mu‐Hyun Baik | Eun‐Young Choi
Source: npj Computational Materials (article, 2022-05-24)
Field: Chemistry — Inorganic Chemistry

Installing a molecular truss beam stabilizes MOF structures Abstract Enhancing the stability and durability of metal-organic frameworks (MOFs) is vital for practical applications because many promising MOF materials suffer from phase transitions and/or structural decompositions with humidity being a particularly damaging condition. In mechanical engineering, the frame of buildings and furniture can be stabilized significantly by installing a truss beam. Employing the same principle, we functionalized the organic component of MOF-5 to contain a carbazole moiety that can act as a molecular truss beam by reaching across the corner and forming a stable π–π interaction with a phenyl group on the edge position of the MOF-skeleton. This structural support enhanced the stability of the MOF substantially, allowing the designed MOF to maintain compositional integrity under steam conditions at 90 °C for ~5 days. The unmodified MOF-5 shows clear signs of structural collapse after ~1 h. Truss ; Moiety ; Materials science ; Durability ; Beam (structure) ; Structural stability ; Metal-organic framework ; Structural engineering ; Structural integrity ; Structural material ; Chemical engineering ; Composite material ; Chemistry ; Engineering ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Magnetism in coordination complexes ; Machine Learning in Materials Science
Authors: GANESH J. SARAF | KISHOR KUMAR B. BURADE | INDRAJEET. D GONJARI | AVINASH H. HOSMANI | Arti Achut Pawar
Source: International Journal of Current Pharmaceutical Research (review, 2022-09-15)
Field: Chemistry — Physical and Theoretical Chemistry

A REVIEW ON ADVANCES IN PHARMACEUTICAL CO-CRYSTAL PREPARATION ROUTES, INTELLECTUAL PROPERTY PERSPECTIVE AND REGULATORY ASPECTS As in recent years, due to the pervasiveness of poorly soluble APIs that demonstrates poor and erratic bioavailability, pharmaceutical cocrystal’s applicability to tailor the physicochemical properties has gained attention. Pharmaceutical cocrystal has been an exciting field of interest to researchers as this encouraged several regulatory bodies to create regulatory standards, which led to the approval of these crystals for marketing in various nations. With the upsurge in the growth of pharmaceutical cocrystals, the major concern is over the intellectual property perspective and regulatory status of cocrystals. With the new guidelines from the United States Food and Drug Administration (USFDA) and European Medicines Agency (EMA), the manufacturing and characterization of cocrystal have become less complicated. In this article, various preparation routes are mentioned along with this intellectual property perspective and regulatory perspective, including regulatory guidelines, which give an idea of whether cocrystals meet the criteria for patent eligibility and how they would change the current state of the pharmaceutical industry. Here, we also reviewed some recently approved patients on pharmaceutical crystals, which provided benefits over poor physicochemical property of drug substances and also enhanced the therapeutic effectiveness of that drugs. Cocrystal ; Intellectual property ; Business ; Agency (philosophy) ; Pharmaceutical industry ; Regulatory agency ; Pharmaceutical sciences ; Perspective (graphical) ; Drug ; Pharmacology ; Nanotechnology ; Medicine ; Political science ; Chemistry ; Law ; Public administration ; Materials science ; Computer science ; Organic chemistry Crystallography and molecular interactions ; Crystallization and Solubility Studies ; Computational Drug Discovery Methods
Authors: Riccardo Pedrazzani | Emanuele Pinosa | Giulio Bertuzzi | Magda Monari | Samuel Lauzon | Thierry Ollevier | Marco Bandini
Source: Chemical Communications (article, 2022-01-01)
Field: Chemistry — Organic Chemistry

Convenient synthesis of tricyclic N(1)–C(2)-fused oxazino-indolones <i>via</i> [Au(<scp>i</scp>)] catalyzed hydrocarboxylation of allenes A new [Au(I)] catalyzed intramolecular hydrocarboxylation of allenes is presented as a valuable synthetic route to oxazino-indolones. The use of 3,5-(CF<sub>3</sub>)<sub>2</sub>-C<sub>6</sub>H<sub>3</sub>-ImPyAuSbF<sub>6</sub> as the optimal catalyst (5 mol%) was necessary to guarantee (i) wide tolerance of functional groups, (ii) mild reaction conditions (r.t., 16 h), and (iii) high yields (up to 90%). Preliminary attempts towards an enantioselective version (81 : 19 er) are also documented by means of a new family of chiral <i>C</i><sub>1</sub>-symmetric ImPyAuCl complexes. Tricyclic ; Chemistry ; Catalysis ; Combinatorial chemistry ; Stereochemistry ; Organic chemistry Catalytic C–H Functionalization Methods ; Catalytic Alkyne Reactions ; Carbon dioxide utilization in catalysis
Authors: Anna K. Matyukhina | Ekaterina N. Zorina‐Tikhonova | Alexander S. Goloveshkin | Konstantin A. Babeshkin | Nikolay N. Efimov | Mikhail A. Kiskin | И.Л. Еременко
Source: Molecules (article, 2022-10-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Field-Induced Slow Magnetic Relaxation in CoII Cyclopropane-1,1-dicarboxylates New Co<sup>II</sup> substituted malonate field-induced molecular magnets {[Rb<sub>6</sub>Co<sub>3</sub>(cpdc)<sub>6</sub>(H<sub>2</sub>O)<sub>12</sub>]∙6H<sub>2</sub>O}<i><sub>n</sub></i> (<b>1</b>) and [Cs<sub>2</sub>Co(cpdc)<sub>2</sub>(H<sub>2</sub>O)<sub>6</sub>]<i><sub>n</sub></i> (<b>2</b>) (where cpdc<sup>2-</sup> stands for cyclopropane-1,1-dicarboxylic acid dianions) were synthesized. Both compounds contain mononuclear bischelate fragments {Co<sup>II</sup>(cpdc)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>}<sup>2</sup><sup>-</sup> where the quasi-octahedral cobalt environment (CoO<sub>6</sub>) is complemented by water molecules in apical positions. The alkali metal atoms play the role of connectors between the bischelate fragments to form 3D and 2D polymeric structures for <b>1</b> and <b>2</b>, respectively. Analysis of dc magnetic data using the parametric Griffith Hamiltonian for high-spin Co<sup>II</sup> supported by <i>ab initio</i> calculations revealed that both compounds have an easy axis of magnetic anisotropy. Compounds <b>1</b> and <b>2</b> exhibit slow magnetic relaxation under an external magnetic field (H<i><sub>DC</sub></i> = 1000 and 1500 Oe, respectively). Ab initio ; Crystallography ; Chemistry ; Cyclopropane ; Cobalt ; Magnetic moment ; Malonate ; Octahedron ; Magnetic anisotropy ; Ab initio quantum chemistry methods ; Molecule ; Magnetization ; Computational chemistry ; Magnetic field ; Condensed matter physics ; Inorganic chemistry ; Crystal structure ; Physics ; Organic chemistry Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Advanced NMR Techniques and Applications