jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Mileickson de Assis Pires | Claudio de Carvalho | Tiago André Denck Colman
Source: Journal of the Serbian Chemical Society (article, 2023-09-25)
Field: Chemistry — Inorganic Chemistry

Exploring the properties of uranyl nicotinate: Synthesis, characterization, and thermal analysis This study reports the successful synthesis and characterization of a uranyl nicotinate compound, UO2(C6H4NO2)2?0.25H2O. The compound was synthesized using a metal 1:2 ligand ratio and water as the solvent. The average yield of the compound was 67 %. Thermogravimetric analysis revealed multiple stages of mass loss, including dehydration, nitrogen decomposition and UO2 2+ reduction. Fourier-transform infrared spectroscopy confirmed the coordination of the carboxylate group in the compound. Field emission gun scanning electron microscope analysis showed the particles with a regular oval shape. Energy-dispersive X-ray spectroscopy provided semi-quantitative data on the elemental composition of the compound. The major elements identified were uranium, carbon, oxygen and nitrogen. These results contribute to understanding the compound?s synthesis, thermal behaviour, molecular composition, particle morphology and elemental composition. Further research can build upon these findings to explore potential applications and develop new compounds with tailored properties. Uranyl ; Thermogravimetric analysis ; Elemental analysis ; Chemistry ; Thermal decomposition ; Carboxylate ; Thermal analysis ; Fourier transform infrared spectroscopy ; Decomposition ; Infrared spectroscopy ; Nuclear chemistry ; Inorganic chemistry ; Chemical engineering ; Organic chemistry ; Thermal Radioactive element chemistry and processing ; Thermal and Kinetic Analysis ; Chemical Thermodynamics and Molecular Structure
Authors: Ádám Prekob | Viktória Hajdu | Zsolt Fejes | Ferenc Kristály | Béla Viskolcz | László Vanyorek
Source: International Journal of Molecular Sciences (article, 2023-07-30)
Field: Chemistry — Inorganic Chemistry

Preparation and Testing of a Palladium-Decorated Nitrogen-Doped Carbon Foam Catalyst for the Hydrogenation of Benzophenone Catalytic activity of a palladium catalyst with a porous carbon support was prepared and tested for benzophenone hydrogenation. The selectivity and yields toward the two possible reaction products (benzhydrol and diphenylmethane) can be directed by the applied solvent. It was found that in isopropanol, the prepared support was selective towards diphenylmethane with high conversion (99% selectivity and 99% benzophenone conversion on 323 K after 240 min). This selectivity might be explained by the presence of the incorporated structural nitrogens in the support. Benzophenone ; Diphenylmethane ; Selectivity ; Catalysis ; Palladium ; Chemistry ; Solvent ; Carbon fibers ; Organic chemistry ; Materials science Asymmetric Hydrogenation and Catalysis ; Nanomaterials for catalytic reactions ; Catalysis for Biomass Conversion
Authors: Viana Q. Nguyen | Garry E. Smith | Adam Okerlund | Christopher D. Warner
Source: Biophysical Journal (article, 2023-02-01)
Field: Materials Science — Surfaces, Coatings and Films

Acidic pH impact on BSA domains I &amp; II adsorption to a silica dioxide surface Chemistry ; Adsorption ; Surface charge ; Bovine serum albumin ; Protonation ; Intermolecular force ; Molecular dynamics ; Protein adsorption ; Hydrogen bond ; Biophysics ; Inorganic chemistry ; Crystallography ; Ion ; Molecule ; Chromatography ; Computational chemistry ; Physical chemistry ; Organic chemistry Polymer Surface Interaction Studies ; Advanced Biosensing Techniques and Applications ; Monoclonal and Polyclonal Antibodies Research
Authors: Mark Khevin L. De Guzman | April Jieren R. Muska
Source: International Journal for Research in Applied Science and Engineering Technology (article, 2023-09-08)
Field: Materials Science — Biomaterials

Comparative Study of Starch-Based Bioplastic from Banana (Musa acuminata) peel (SBB) Incorporated with Commercialized and Extracted Chitin Abstract: The study produced extracted Chitin from Asian Green Mussel (Perna viridis) and Golden Apple Snail (Pomacea canaliculate) shells using two-way chemical extraction process; deproteinization and demineralization. The extracted and commercialized Chitin were characterized through Fourier Transform Infrared (FTIR) Spectroscopy to determine and compare the functional groups present. Starch-based bioplastics were produced using banana peel starch (BPS) incorporated with commercialized chitin and chosen chitin extract which is from AGM. The bioplastics were tested for its morphology through Scanning Electron Microscopy (SEM), physical property through air test, chemical properties through biodegradability test, chemical reactivity test, water vapor transmission rate (WVTR) test, water absorption test and flammability test, and mechanical property through tensile strength test. Four treatments were carried out using 1%, 2%, 3%, and 4% by weight chitin addition. The control SBB does not contain any chitin. All treatments were prepared using constant amount of BPS, PVA solution and glycerol. Based from the results, chitin addition improves the strong acid resistance, water-barrier properties, and tensile strength of the SBB. It was found out that the best treatment was T3 of AGM which has a WVTR of 73.9868 g/m2 , dissolved in water in an average of 6.1783 days, and has a tensile strength of 64286.3777 Pa Bioplastic ; Chitin ; Ultimate tensile strength ; Fourier transform infrared spectroscopy ; Absorption of water ; Starch ; Materials science ; Polysaccharide ; Biodegradation ; Nuclear chemistry ; Extraction (chemistry) ; Chemistry ; Chemical engineering ; Food science ; Composite material ; Chitosan ; Chromatography ; Waste management ; Organic chemistry Nanocomposite Films for Food Packaging ; biodegradable polymer synthesis and properties ; Occupational Health and Safety Management
Authors: Shima Rezaie | Azahara Luna‐Triguero
Source: arXiv (Cornell University) (preprint, 2023-12-07)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Rational Doping Strategy of Porous Materials for Hydrogen Storage: CNTs study case Identifying a nanostructure suitable for hydrogen storage presents a promising avenue for the secure and cost-effective utilization of hydrogen as a green energy source. This study introduces a systematic approach for selecting optimal doping on porous materials, emphasizing the intricate interplay between doping with the material's structure and the interaction between doping and hydrogen. Our proposed approach serves as a framework for evaluating and predicting the performance of doped materials. To validate the efficacy of our strategy, we conduct a comprehensive investigation in carbon nanotubes (CNTs). Applying our criteria, we systematically screen several dopants in CNTs. The results highlight Cu-doped CNTs as promising candidates for hydrogen storage applications. Focusing on Cu-doped CNTs, we analyze binding energy, charge transfer, partial density of states (PDOS), and desorption temperature to assess the performance of modified CNTs. Additionally, we explore the feasibility of doped CNTs featuring various sizes of copper clusters and the effect on the release temperature, i.e., complete regeneration. The findings indicate that incorporating 5 to 6% copper impurity onto CNT surfaces renders these nanostructures highly applicable for reversible hydrogen storage near ambient conditions. Hydrogen storage ; Materials science ; Doping ; Carbon nanotube ; Nanotechnology ; Dopant ; Nanostructure ; Hydrogen ; Energy storage ; Porosity ; Copper ; Chemical engineering ; Composite material ; Optoelectronics ; Chemistry ; Metallurgy ; Organic chemistry Supercapacitor Materials and Fabrication ; Hydrogen Storage and Materials ; Electrocatalysts for Energy Conversion
Authors: Zhicheng Zong | Shichen Deng | Yangjun Qin | Xiao Wan | Jiahong Zhan | Dengke Ma | Nuo Yang
Source: arXiv (Cornell University) (preprint, 2023-05-31)
Field: Materials Science — Materials Chemistry

Enhancing interfacial thermal conductance of Si/PVDF by strengthening atomic couplings The thermal transport across inorganic/organic interfaces attracts interest for both academic and industry due to its widely applications in flexible electronics etc. Here, the interfacial thermal conductance of inorganic/organic interfaces consisting of silicon and polyvinylidene fluoride is systematically investigated by molecular dynamics simulations. Interestingly, it is demonstrated that a modified silicon surface with hydroxyl groups can drastically enhance the conductance by 698%. These results are elucidated based on interfacial couplings and lattice dynamics insights. This study not only provides feasible strategies to effectively modulate the interfacial thermal conductance of inorganic/organic interfaces but also deepens the understanding of the fundamental physics underlying phonon transport across interfaces. Polyvinylidene fluoride ; Conductance ; Materials science ; Silicon ; Thermal conductivity ; Phonon ; Thermal ; Chemical physics ; Nanotechnology ; Polymer ; Electronics ; Optoelectronics ; Condensed matter physics ; Chemistry ; Composite material ; Physical chemistry ; Physics ; Thermodynamics Thermal properties of materials ; Advanced Thermoelectric Materials and Devices ; Thermal Radiation and Cooling Technologies
Authors: Panpan Chen | Tian Hang
Source:  (preprint, 2023-07-22)
Field: Materials Science — Polymers and Plastics

Getting Membrane with Membrane Approach: 3D Polypyrrole Nanotube Array Membranes and Their Applications Conductive polymers, owing to their excellent properties such as good conductivity and chemical stability, have been extensively studied for various applications, especially in the fields of energy and environmental science. Three-dimensional (3D) conductive polymer structures, containing interconnected and continuous networks with high specific surface areas, are encouraging platforms with superior performance. Despite the rapid advances in nanofabrication technology, achieving conductive polymer superstructures with ordered features remains challenging, such as in aligned nanochannels. Herein, we report a facile and efficient template synthesis method to fabricate 3D polypyrrole membrane structures. Using flexible, track-etched polycarbonate membranes as the template, polypyrrole nanotube arrays can be synthesized by chemical polymerization with tunable length and diameter. Free-standing, 3D nanotube array membranes with vertically aligned channels and continuous connecting layers were obtained simply by template removal. This “getting membrane with membrane” approach is also scalable and low-cost. We further demonstrated that the delicate membrane structures can be used in various applications, including adsorbents, solar steaming materials, gas sensors, and supercapacitors. It exhibited quick and excellent adsorption performance for Cr(VI) ions; can be directly served as a solar interfacial evaporator without surface modification and substrate support; showed extraordinary sensing response toward NH3, displayed great potential for energy storage materials with satisfactory electrochemical performance. Our work provides a feasible way to fabricate polypyrrole superstructures and expands the applications of 3D conductive polymer materials. Polypyrrole ; Materials science ; Membrane ; Nanotechnology ; Conductive polymer ; Polymerization ; Polymer ; Supercapacitor ; Carbon nanotube ; Chemical engineering ; Electrochemistry ; Electrode ; Composite material ; Chemistry Conducting polymers and applications ; Supercapacitor Materials and Fabrication ; Advanced Sensor and Energy Harvesting Materials
Authors: Maxime A. Bonnin | Claus Feldmann
Source: Dalton Transactions (article, 2023-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Oxychloridoselenites(<scp>iv</scp>) with cubane-derived anions and stepwise chlorine-to-oxygen exchange The novel oxychloridoselenites(IV) [BMIm][Se<sub>3</sub>Cl<sub>13</sub>] (1), [BMIm][Se<sub>4</sub>Cl<sub>15</sub>O] (2), [BMIm]<sub>2</sub>[Se<sub>4</sub>Cl<sub>14</sub>O<sub>2</sub>] (3), [BMPyr]<sub>2</sub>[Se<sub>4</sub>Cl<sub>14</sub>O<sub>2</sub>] (4), [BMPyr]<sub>2</sub>[Se<sub>6</sub>Cl<sub>18</sub>O<sub>4</sub>] (5), [BMIm]<sub>2</sub>[SeCl<sub>4</sub>O] (6), [BMPyr]<sub>2</sub>[Se<sub>2</sub>Cl<sub>6</sub>O<sub>2</sub>] (7), and [BMPyr]<sub>2</sub>[Se<sub>6</sub>Cl<sub>14</sub>O<sub>6</sub>] (8) are prepared by ionic-liquid-based synthesis. Accordingly, SeCl<sub>4</sub>, SeO<sub>2</sub> (1-6), and/or SeOCl<sub>2</sub> (7,8) as the starting materials are reacted in [BMIm]Cl or [BMPyr]Cl as ionic liquid (BMIm: 1-butyl-3-methylimidazolium, BMPyr: 1-butyl-1-methylpyrrolidinium; partially with AlCl<sub>3</sub> in addition). Generally, the composition and structure of title compounds can be derived from the tetrameric, heterocubane-type (SeCl<sub>4</sub>)<sub>4</sub> as the initial building unit. Thus, chlorine is successively exchanged by oxygen from 1 to 8. Moreover, the four edge-sharing (SeCl<sub>6</sub>) octahedra in (SeCl<sub>4</sub>)<sub>4</sub> are increasingly dismantled, ending with a [SeCl<sub>4</sub>O]<sup>2-</sup> anion as a single pseudo-octahedron in 6. Based on the weakly coordinating ionic liquid, it is possible to selectively obtain the different species <i>via</i> synthesis near room temperature (20-80 °C). The oxychloridoselenite anions [Se<sub>4</sub>Cl<sub>15</sub>O]<sup>-</sup>, [Se<sub>4</sub>Cl<sub>14</sub>O<sub>2</sub>]<sup>2-</sup>, [Se<sub>6</sub>Cl<sub>18</sub>O<sub>4</sub>]<sup>2-</sup>, and [Se<sub>6</sub>Cl<sub>14</sub>O<sub>6</sub>]<sup>2-</sup> are obtained for the first time. The title compounds are characterized by X-ray structure analysis based on single crystals and powders as well as by infrared spectroscopy and thermal analysis. Ionic liquid ; Octahedron ; Chemistry ; Chlorine ; Oxygen ; Infrared spectroscopy ; Inorganic chemistry ; Ion exchange ; Ion ; Crystallography ; Oxygen atom ; Medicinal chemistry ; Molecule ; Crystal structure ; Catalysis ; Organic chemistry Crystal Structures and Properties ; Organometallic Compounds Synthesis and Characterization ; Ionic liquids properties and applications
Authors: Joelle Mergola-Greef | Bruce F. Milne
Source: arXiv (Cornell University) (preprint, 2023-02-25)
Field: Materials Science — Materials Chemistry

First-principles study of electronic and optical properties in 1-D oligomeric derivatives of telomestatin Real-space self-interaction corrected (time-dependent) density functional theory has been used to investigate the ground-state electronic structure and optical absorption profiles of a series of linear oligomers inspired by the natural product telomestatin. Length-dependent development of plasmonic excitations in the UV region is seen in the neutral species which is augmented by polaron-type absorption in the IR when the chains are doped with an additional electron/hole. Combined with a lack of absorption in the visible region this suggests these oligomers as good candidates for applications such as transparent antennae in dye-sensitised solar energy collection materials. Density functional theory ; Absorption (acoustics) ; Polaron ; Electronic structure ; Absorption spectroscopy ; Doping ; Materials science ; Chemical physics ; Chemistry ; Optoelectronics ; Molecular physics ; Electron ; Physics ; Computational chemistry ; Optics Photochromic and Fluorescence Chemistry ; Gold and Silver Nanoparticles Synthesis and Applications ; Photonic Crystals and Applications
Authors: Ottavia Bellotto | Erica Scarel | Giovanni Pierri | Petr Rozhin | Slavko Kralj | Maurizio Polentarutti | Antonella Bandiera | Barbara Rossi | Consiglia Tedesco | Silvia Marchesan
Source: ChemRxiv (preprint, 2023-12-27)
Field: Materials Science — Biomaterials

Supramolecular hydrogel biomaterials and water-channels of differing diameters from dipeptide isomers Dipeptides stereoisomers and regioisomers composed of norleucine (Nle) and phenylalanine (Phe) self-assemble into hydrogels in physiological conditions that are suitable for cell culture. The supramolecular behavior, however, differs as the packing modes comprise amphipathic layers, or water channels, whose diameter is defined by either four or six dipeptide molecules. A variety of spectroscopy, microscopy, and synchrotron-radiation based techniques unveil fine details of intermolecular interactions that pinpoint the relationship between chemical structure and ability to form supramolecular architectures that define soft biomaterials. Self-healing hydrogels ; Supramolecular chemistry ; Dipeptide ; Intermolecular force ; Amphiphile ; Chemistry ; Molecule ; Nanotechnology ; Materials science ; Organic chemistry ; Amino acid ; Copolymer ; Biochemistry ; Polymer Supramolecular Self-Assembly in Materials ; Polydiacetylene-based materials and applications ; Chemical Synthesis and Analysis
Authors: Jesús Cases Díaz | Mónica Giménez‐Marqués
Source: ChemRxiv (preprint, 2023-08-31)
Field: Materials Science — Materials Chemistry

Alternative synthetic routes for the encapsulation of proteins: overcoming the elusive mineralization of HKUST-1 in water Alternative synthetic procedures to obtain protein@HKUST-1 composites from protein@Cu-BTC dense composites are reported. pH dependent dense phase precursors are first obtained and their biocompatible transformations into HKUST-1 are characterized. Encapsulation efficiency is affected by the nature of the protein, and can be modulated by the sequential or simultaneous addition of the MOF precursors. Encapsulation (networking) ; Biocompatible material ; Mineralization (soil science) ; Chemical engineering ; Chemistry ; Nanotechnology ; Materials science ; Biomedical engineering ; Computer science ; Organic chemistry ; Engineering Corrosion Behavior and Inhibition ; Peptidase Inhibition and Analysis ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Anubhav Goswami | Romin Gogoi | Arpita Panda | Aakash Chandresh Sheth | Garima Jindal
Source: ChemRxiv (preprint, 2023-05-30)
Field: Chemistry — Organic Chemistry

The Role of Xantphos in forming an Elusive dirhodium-η1-allyl Intermediate in a Rh(II)-Catalyzed Allylic Alkylation: A Combined Computational and Experimental Study The use of dirhodium tetracarboxylate catalysts in multicomponent reactions involving allylic alkylation has been a formidable challenge to synthetic chemists. A unique strategy by means of catalyst structure modification in the presence of an external ligand, Xantphos, has recently enabled their efficient use in one-pot reactions involving carbene insertion into X–H bonds followed by allylic alkylation. However, the origin of the novel reactivity and the mechanism of such reactions remain unclear. Herein, we report a combined computational and experimental mechanistic study to shed light on the ligand-enabled catalyst structure modification and its implication in catalysis. This unique reactivity is enabled by the dissociation of an octanoate bridge driven by κ2-Xantphos ligation to the dirhodium core of the catalyst. This in turn allows for a hitherto unknown oxidative addition with the Rh(II) catalyst resulting in a dirhodium-η1-allyl species. For the first time, we confirm the presence of such a species in solution through in situ NMR and cyclic voltammetry experiments in line with DFT calculations. Alongside, we study the role of the base and solvent in generating the nucleophilic partner that can trap the electrophilic allylic species. This study is expected to guide future catalyst design, including chiral variants, for exploring newer modes of reactivity and selectivity using dirhodium catalysis. Xantphos ; Tsuji–Trost reaction ; Chemistry ; Nucleophile ; Allylic rearrangement ; Catalysis ; Electrophile ; Reactivity (psychology) ; Carbene ; Alkylation ; Combinatorial chemistry ; Medicinal chemistry ; Palladium ; Organic chemistry Cyclopropane Reaction Mechanisms ; Catalytic C–H Functionalization Methods ; Asymmetric Hydrogenation and Catalysis
Authors: Uros Todorovic | R. Martín Romero | Lucile Anthore‐Dalion
Source: ChemRxiv (preprint, 2023-04-21)
Field: Chemistry — Inorganic Chemistry

Activation of N–O σ Bonds with Transition Metals: a Versatile Platform for Organic Synthesis and C–N Bonds Formation N–O σ bonds containing compounds are versatile substrates for organic synthesis in presence of transition metal catalysis. Their ability to react through both ionic (oxidative addition, formation of metallanitrene, nucleophilic substitution) and radical pathways (single electron transfer, homolytic bond scission) have triggered the development of a large scope of synthetic methodologies, in particular towards the synthesis of nitrogen containing compounds. In this review, we discuss the different mode of activation of N–O bonds in presence of transition metal catalysts, emphasizing the experimental and computational mechanistic proofs in the literature to help designing new synthetic pathways. Homolysis ; Transition metal ; Organic synthesis ; Chemistry ; Catalysis ; Bond cleavage ; Combinatorial chemistry ; Nucleophile ; Ionic bonding ; Reductive elimination ; Radical ; Organic chemistry ; Ion Asymmetric Hydrogenation and Catalysis ; Catalytic C–H Functionalization Methods ; Asymmetric Synthesis and Catalysis
Authors: Peter Banks | Gabriele D’Avino | Guillaume Schweicher | Jeff Armstrong | Chrisitian Ruzie | Jong Won Chung | Chizuru Sawabe | Jeong‐Il Park | Toshihiro Okamoto | Jun Takeya | Henning Sirringhaus | Michael T. Ruggiero
Source: ChemRxiv (preprint, 2023-04-04)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Untangling the Fundamental Electronic Origins of Non-Local Electron-Phonon Coupling in Organic Semiconductors Organic semiconductors with distinct molecular properties and large carrier mobilities are constantly developed in attempt to produce highly-efficient electronic materials. Recently, designer molecules with unique structural modifications have been expressly developed to suppress molecular motions in the solid state that arise from low-energy phonon modes, which uniquely limit carrier mobilities through electron-phonon coupling. However, such low-frequency vibrational dynamics often involve complex molecular dynamics, making comprehension of the underlying electronic origins of electron-phonon coupling difficult. In this work, we first generate a mode-resolved picture of electron-phonon coupling in a series of materials that were specifically designed to suppress detrimental vibrational effects. From this foundation, we develop a method based on the crystalline orbital Hamiltonian population analyses to resolve the origins -- down to the single atomic-orbital scale -- of surprisingly large electron-phonon coupling constants of particular vibrations, explicitly detailing the manner in which the intermolecular wavefunction overlap is perturbed. Overall, this approach provides a comprehensive explanation into the unexpected effects of less-commonly studied molecular vibrations, revealing new aspects of molecular design that should be considered for creating improved organic semiconducting materials. Phonon ; Semiconductor ; Chemical physics ; Molecular solid ; Hamiltonian (control theory) ; Organic semiconductor ; Molecular vibration ; Electron ; Coupling (piping) ; Intermolecular force ; Condensed matter physics ; Molecular orbital ; Chemistry ; Materials science ; Physics ; Molecule ; Quantum mechanics Organic and Molecular Conductors Research ; Perovskite Materials and Applications ; Organic Electronics and Photovoltaics