jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Haosheng Liang | Xiangyu Tong | Yuanyuan Min | Yingying Wang | Xiaohu Wu | Yiqun Zheng
Source: Inorganic Chemistry (article, 2024-10-03)
Field: Materials Science — Materials Chemistry

Improving Catalytic Performance via the Synergy of Tensile Lattice Strain and Plasmonic Enhancement in Defective AuPd@Pd Short Nanowires The synthesis of bimetallic nanocatalysts with strained crystal lattices has attracted considerable interest. This is because, beyond the electronic structure modifications realized through elemental doping, the strain effect offers an extra mechanism to fine-tune the electronic structures, thereby possibly improving the catalytic performances. We present a method for constructing defective AuPd@Pd short nanowires, achieved through a controlled galvanic replacement reaction between short AuCu nanowires and Pd precursors. Advanced structural analyses using spherical aberration-corrected transmission electron microscopy (AC-TEM) validated the expanded crystal lattice on the nanowire surface and also demonstrated pronounced plasmonic absorption in the UV-vis region. Leveraging both plasmonic absorption and strain effects, the AuPd@Pd short nanowires displayed a higher apparent rate constant compared to Pd nanoparticles. Integrating molecular dynamic simulations with density functional theory calculations revealed that the tensile strain on AuPd@Pd short nanowires benefited the catalytic activity by elevating the d-band center, thereby intensifying the adsorption of <i>p</i>-nitrophenol. The current research introduces a unique method for synthesizing noble metal nanocrystals with specific dimensions and elucidates the rational development of high-performance plasmonic nanocatalysts through synergistic exploitation of the beneficial strain effect. Chemistry ; Nanowire ; Catalysis ; Tensile strain ; Plasmon ; Strain (injury) ; Lattice (music) ; Ultimate tensile strength ; Nanotechnology ; Nanoparticle ; Chemical engineering ; Optoelectronics ; Composite material ; Organic chemistry ; Physics Copper-based nanomaterials and applications ; Electrocatalysts for Energy Conversion ; Nanomaterials for catalytic reactions
Authors: Mengmeng Chu | Ru Wang | Seungyong Han | Muhammad Quddamah Khokhar | Rafi Ur Rahman | Vinh Ai Dao | Duy Phong Pham | Lefu Yang | Junsin Yi
Source: Journal of Physics and Chemistry of Solids (article, 2024-06-12)
Field: Materials Science — Materials Chemistry

The optimization of Palladium–Silver/Zirconia alloy catalyst structure for methane combustion Palladium ; Methane ; Catalysis ; Alloy ; Cubic zirconia ; Combustion ; Materials science ; Catalytic combustion ; Inorganic chemistry ; Chemical engineering ; Chemistry ; Metallurgy ; Physical chemistry ; Organic chemistry ; Engineering Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Catalysts for Methane Reforming
Authors: Benjamin Kovács | Tamás Földes | Márk Szabó | Éva Dorkó | Bianka Kótai | Gergely Laczkó | Tamás Holczbauer | Attila Domján | Imre Pápai | Tibor Soós
Source: ChemRxiv (preprint, 2024-01-23)
Field: Chemistry — Organic Chemistry

Single-Center, but Multipotent Lewis acids: Illuminating the Multiple Lewis Acidity of Triaryl-Boranes via Atropisomeric Dative Adducts We report the illumination of the exotic and peculiar molecular phenomenon of single-centered, but multiple Lewis acidity for triaryl boranes with fine-tuned steric effects and appropriate symmetry design. The existence of this unique molecular property was indirectly confirmed by the formation of B(sp3)–N(sp3) atropisomeric piperidine–borane adducts using state-of-the-art NMR techniques in combination with computational methods. Additional 19F EXSY experiments also revealed that these sterically strained piperidine–borane adducts display conformational interconversions, which take place via dis-sociative rather than rotameric mechanism. Boranes ; Lewis acids and bases ; Adduct ; Chemistry ; Stereochemistry ; Organic chemistry ; Catalysis Organoboron and organosilicon chemistry ; Advanced NMR Techniques and Applications ; Boron Compounds in Chemistry
Authors: Meng-Ting Hung | Cheng-Wei Huang
Source: ACS Applied Polymer Materials (article, 2024-07-10)
Field: Materials Science — Materials Chemistry

Hydrogen Bonding-Mediated Supramolecular Blend for the Fabrication of Amplitude-Controllable Surface Relief Gratings The exploration of polymer materials bearing hydrogen bonding motifs in side chains has uncovered promising avenues for developing efficient surface relief grating (SRG) with heightened stability. To broaden the applicability of these materials across diverse SRG production needs, a versatile and adaptable design methodology is imperative. This study attempts to elucidate supramolecular materials’ potential by presenting a series of complexes comprising “photoinert” polymer and “photoactive” small molecules. We have successfully synthesized polymethacrylate derivatives featuring thymine side chains P(iBMA-co-MA-T) and azobenzene derivatives with melamine (AZO-N-M) through meticulous investigation. Our findings reveal that incorporating multipoint hydrogen bonding supramolecular functional groups onto the polymer side chains significantly enhances thermal properties, as evidenced by notable increases in thermal degradation temperatures and Tg values. Furthermore, incorporating P(iBMA-co-MA-T) with AZO-N-M through noncovalent interactions effectively impedes AZO-N-M’s crystallization, further enhancing the material’s characteristics. Differential scanning calorimetry analysis underscores minor phase changes upon blending at different ratios, facilitating the identification of optimal homogeneous ratios for supramolecular materials. By fine-tuning the blending ratio, a hybrid system capable of forming SRGs with tunable amplitudes has been achieved, offering practical solutions to meet diverse SRG amplitude requirements while reducing the reliance on dyes. This study not only addresses current gaps in the field but also underscores the potential of mixed materials linked by multipoint hydrogen bonding for SRG fabrication, paving the way for further exploration and advancements in supramolecular materials. Fabrication ; Materials science ; Supramolecular chemistry ; Hydrogen bond ; Amplitude ; Nanotechnology ; Optoelectronics ; Optics ; Crystallography ; Chemistry ; Molecule ; Crystal structure ; Organic chemistry ; Physics Silicone and Siloxane Chemistry ; Surface Modification and Superhydrophobicity ; Dendrimers and Hyperbranched Polymers
Authors: Barak Ratzker | Bar Favelukis | Mark Baranov | Yugal Rathod | Avia Greenberg | Or Messer | Dor Aaron Goldstein | Alexander Upcher | Vladimir Ezersky | Nitzan Maman | Ido Biran | Varun Natu | Maxim Sokol
Source: ChemRxiv (preprint, 2024-04-21)
Field: Materials Science — Materials Chemistry

Synthesis of Ti1-xWx Solid Solution MAX Phases and Derived MXenes for Sodium-Ion Battery Anodes One of the distinguishing features of MAX phases and their MXene derivatives is their remarkable chemical diversity. This diversity, coupled with the two-dimensional nature of MXenes, positions them as outstanding candidates for a wide range of electrochemical applications. In this study, we report the synthesis of M site T1-xWx solid solution MAX phases, specifically (Ti1-xWx)2AlC and (Ti1-xWx)3AlC2. The 211-type phase exhibited a disordered solid solution, whereas the 312-type phase displayed a more ordered structure, resembling an o-MAX arrangement, with W atoms preferentially occupying the outer planes. This specific ordering in the 312-type MAX phase is attributed to the unique electronic structure and atomic radius of W, indicating that these characteristics are crucial for the preferential occupation of the outer planes. Moreover, corresponding solid-solution MXenes, Ti2.4W0.6C2Tz and Ti1.6W0.4CTz, were synthesized via selective etching of MAX powder precursors containing 20% W. These MXenes were evaluated as sodium-ion battery anodes, with Ti1.6W0.4CTz showing exceptional capacity, outperforming existing multilayer MXene chemistries. This work not only demonstrates the successful integration of W in meaningful quantities into a double transition metal solid solution MAX phase, but also paves the way for the development of cost-effective MXenes containing W. Such advancements significantly widen their application spectrum by fine-tuning their physical, electronic, mechanical, electrochemical, and catalytic properties. MXenes ; Sodium-ion battery ; Sodium ; Anode ; Ion ; Battery (electricity) ; Materials science ; Solid solution ; Chemistry ; Physics ; Nanotechnology ; Thermodynamics ; Physical chemistry ; Metallurgy ; Electrode ; Power (physics) MXene and MAX Phase Materials ; Ferroelectric and Negative Capacitance Devices ; Advanced Memory and Neural Computing
Authors: Théo Duarte De Assuncao | Aurélie Broussier | Jérôme Plain | Julien Proust
Source: ACS Applied Optical Materials (article, 2024-09-18)
Field: Materials Science — Materials Chemistry

Unveiling the Photoluminescence of Carbon Quantum Dots with Controlled Cyan or Green Emission: Synthesis and Photophysics Investigation Carbon quantum dots were fabricated for the first time from di-2-pyridiylketone, resulting in fluorescent nanoparticles that exhibited dual green and blue emission. We fine-tuned the synthesis method and conducted comprehensive analyses of the structure and photophysical properties. Comparing the fluorescence properties obtained under different synthesis conditions revealed their growth patterns. By combining XPS, FTIR, and Raman spectroscopy characterization with fluorescence spectroscopy at different pH conditions, we were able to confirm previous observations about the contribution of −COOH, −C═O, and N and S content in carbon dots surface state photoluminescence. In doing so, we can present how their composition affects the photophysical properties of our carbon dots. Cyan ; Photoluminescence ; Quantum dot ; Carbon quantum dots ; Materials science ; Optoelectronics ; Carbon fibers ; Photochemistry ; Nanotechnology ; Chemistry ; Physics ; Optics ; Composite material Carbon and Quantum Dots Applications ; Nanocluster Synthesis and Applications ; Quantum Dots Synthesis And Properties
Authors: Dokyoung Kim | Myung Hwan Park | Min Kim | Hae-In Kim | Dopil Kim | Jun Yeong Kim | Sangho Lee | Won‐Geun Yang | Dongwook Kim | Ki Tae Kim
Source: Synthesis (article, 2024-10-07)
Field: Chemistry — Organic Chemistry

Synthesis and Derivatization of Diaminobenzene Fluorophores with Amine Protecting Groups Abstract Introducing two electron-donating groups and two electron-withdrawing groups together in symmetrical positions on the benzene ring is a fundamental way to synthesize and prepare single-benzene-based fluorophores (SBBFs). Their photophysical properties are adjusted through the electronic and structural properties of the functional groups. Reported herein is the functionalization of diaminobenzene derivatives with various amine protecting groups, including amides, urea, carbamates, and sulfonamides. Both absorption and emission properties of the obtained SBBF molecules were carefully investigated. Sequential and unsymmetric diamine protections were also explored with diaminobenzene derivatives for fine-tuning of the molecular properties. Chemistry ; Amine gas treating ; Derivatization ; Benzene ; Diamine ; Ring (chemistry) ; Molecule ; Fluorescence ; Combinatorial chemistry ; Polar effect ; Organic chemistry Synthesis and Biological Evaluation ; Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research
Authors: Shangda Li | Yanzhao Hao | Hong‐Yi Bian | Fei Wang | Jian Zhang
Source: SSRN Electronic Journal (preprint, 2024-01-01)
Field: Chemistry — Organic Chemistry

Construction of Energetic Metal-Organic Frameworks Based on 5-Aminotetrazole Metal-organic framework ; Chemistry ; Environmental science ; Organic chemistry Synthesis of Tetrazole Derivatives
Authors: Rui Wang | Bo Qian | Yuchuan Xu | Di Zhao | Qiqi Chen | Yifei Wei | Cankun Zhang | WanZhen Liang | Yun‐Bao Jiang | Hui‐Jun Zhang | Jianbin Lin
Source: Angewandte Chemie (article, 2024-11-23)
Field: Materials Science — Materials Chemistry

Self‐Assembled Bent Perylenediimides Abstract The properties of π‐functional materials are predominantly influenced by both their molecular structures and interactions between π‐systems. Recent advancements have focused on modifying the geometry or topology of π‐molecules from planar to nonplanar conformations to tailor molecular properties. However, the interactions among nonplanar π‐molecules remain largely unexplored, likely due to the significant reduction in contact surfaces arising from their curved structures. Herein, we investigated the electro‐optical properties and π‐stacking behaviors of a series of bent perylenediimides ( B‐PDI s) with gradual changes in bending angles, achieved by altering the lengths of linear alkyl chains connecting the two nitrogen positions of each PDI. Curvature‐dependent self‐assembly of these bent PDIs is observed, which is primarily driven by dipole‐dipole interactions rather than dispersion forces. More importantly, fine‐tuning intermolecular coupling through bending enables excited‐state symmetry‐breaking charge separation in [n]B‐PDI s (n = 16, 12) in the crystalline solid state. Bent molecular geometry ; Stacking ; Intermolecular force ; Chemical physics ; Molecule ; Dipole ; Crystallography ; Chemistry ; Molecular physics ; Molecular geometry ; Bending ; Excited state ; Curvature ; Materials science ; Atomic physics ; Physics ; Geometry Luminescence and Fluorescent Materials ; Perovskite Materials and Applications ; Organic Electronics and Photovoltaics
Authors: Shaoxian Li | Kumar Varoon Agrawal
Source: Carbon (article, 2024-02-03)
Field: Materials Science — Materials Chemistry

Nanolithography of the nanocorral structure of chemisorbed oxygen atoms on the graphitic lattice Controlled atomic patterning is an attractive tool to fine tune properties of graphitic lattice. Several O-functionalized derivatives of graphitic lattice have been widely studied, e.g., graphene oxide, reduced graphene oxide, and functionalized carbon nanotubes. A controlled patterning of chemisorbed O atom is highly desired to fine tune physical and chemical properties, e.g., band gap, conductivity, hydrophilicity, reactivity, etc. However, patterning of chemisorbed O on the graphitic lattice at the nanometer scale has not been reported. In this study, using scanning tunneling microscopy (STM), we manipulate chemisorbed O (epoxy) on the graphitic lattice, on demand, on the desired atom, on an atom-by-atom basis. We show that chemisorbed O can be desorbed when an energy exceeding the energy barrier for desorption (∼1.3 eV) is supplied as the bias voltage for imaging. This resulted in pristine, defect-free, and clean graphitic lattice at the site of desorption. Nanometer-scale patterns with resolution of oxygen-free regions surrounded by oxygen-rich regions could be achieved by scanning a pre-defined area. A distinct imaging effects was observed with low and high bias voltage-based scanning which is attributed to the local density of states of the O-functionalized graphitic lattice. Overall, the novel atomic-oxygen nanolithography of graphitic surface opens pathways for studying physicochemical properties of the functional groups in nanometer-scale confinement. Graphene ; Materials science ; Scanning tunneling microscope ; Oxide ; Nanolithography ; Nanotechnology ; Desorption ; Nanometre ; Chemical physics ; Adsorption ; Chemistry ; Physical chemistry ; Fabrication ; Composite material Graphene research and applications ; Surface Chemistry and Catalysis ; Surface and Thin Film Phenomena
Authors: Shuya Nakata | Y. Mori | Shigenori Tanaka
Source: Journal of Chemical Information and Modeling (article, 2024-10-16)
Field: Materials Science — Materials Chemistry

Navigating Ultralarge Virtual Chemical Spaces with Product-of-Experts Chemical Language Models Ultralarge virtual chemical spaces have emerged as a valuable resource for drug discovery, providing access to billions of make-on-demand compounds with high synthetic success rates. Chemical language models can potentially accelerate the exploration of these vast spaces through direct compound generation. However, existing models are not designed to navigate specific virtual chemical spaces and often overlook synthetic accessibility. To address this gap, we introduce product-of-experts (PoE) chemical language models, a modular and scalable approach to navigating ultralarge virtual chemical spaces. This method allows for controlled compound generation within a desired chemical space by combining a <i>prior</i> model pretrained on the target space with <i>expert</i> and <i>anti-expert</i> models fine-tuned using external property-specific data sets. We demonstrate that the PoE chemical language model can generate compounds with desirable properties, such as those that favorably dock to dopamine receptor D2 (DRD2) and are predicted to cross the blood-brain barrier (BBB), while ensuring that the majority of generated compounds are present within the target chemical space. Our results highlight the potential of chemical language models for navigating ultralarge virtual chemical spaces, and we anticipate that this study will motivate further research in this direction. The source code and data are freely available at https://github.com/shuyana/poeclm. Product (mathematics) ; Computer science ; Mathematics Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Biomedical Text Mining and Ontologies
Authors: Jinhyeong Kim | Seungjun Kim | Seung Kun Choi | Sanghee Yang | Myungwoong Kim
Source: ACS Applied Polymer Materials (article, 2024-06-03)
Field: Chemistry — Organic Chemistry

Regulating Cationic Polymerization of Difunctional Epoxy Resin through Structural Variations of the Thermal Initiator The cationic polymerization of epoxides facilitates the rapid cross-linking of epoxy resins, increasing their effectiveness for packaging and adhesive applications and efficiency of their manufacturing. However, the reaction conditions, such as temperature, should be adjusted, and the polymerization behaviors should be modulated to meet the demands for resin products and, consequently, broaden the application of epoxy resins. This study investigated the influence of structural variations in sulfonium-type initiators on thermal cationic polymerization. We prepared 47 different thermally activatable initiators by combining four designed sulfonium-type cations with varying aromatic ring substituents and 13 anions categorized by their central charge-bearing atoms. We evaluated the polymerization and cross-linking activities of the initiators with bis[4-(glycidyloxy)phenyl]methane. The structural variations of the anions had a larger influence on polymerization than that of the cations. Specifically, polymerization required higher thermal energy and reaction temperatures with stronger ionic interactions between the anion and cation. The delocalization of negative or positive charges by the substituted groups on both ions and steric hindrance affected the ionic interactions. Finally, various initiators facilitated fine-tuning of the initiation temperature to 53–139 °C for epoxy resin production. The thermal behaviors were analyzed using differential scanning calorimetry, including the kick-off temperature, peak temperature, and reaction enthalpy. Therefore, we elucidated cationic polymerization based on the chemical structure of the initiator, which can be used to achieve a high-performance, on-demand curable epoxy-based system. Cationic polymerization ; Polymerization ; Sulfonium ; Epoxy ; Polymer chemistry ; Chemistry ; Differential scanning calorimetry ; Ionic polymerization ; Ring-opening polymerization ; Polymer ; Materials science ; Radical polymerization ; Organic chemistry Photopolymerization techniques and applications ; Epoxy Resin Curing Processes ; Synthesis and properties of polymers
Authors: Damien Tresallet | H.P. Van Landeghem | Brian Langelier | Hatem S. Zurob | Florent Krajcarz | C. Tassin | Jean‐Denis Mithieux | M. Véron
Source: Materials Today Communications (article, 2024-04-12)
Field: Materials Science — Metals and Alloys

Microstructural evolution of super duplex stainless steel during final annealing: The importance of the grain structure Flat duplex stainless steel acquires its characteristic banded microstructure during its processing sequence, which ends with a final annealing step aimed at fine tuning the phase ratio to equal parts ferrite and austenite. Besides phase fraction, the grain structures, shapes and morphologies of both phases evolve too during this final step. In the present, it was shown that recrystallization is mostly complete at the end of heating and phase equilibration shortly after. As a consequence, chemical and elastic driving forces are rapidly depleted while the sizes and shapes of phases keep evolving, driven solely by capillarity. Using quantitative measurements that enable decorrelation of coarsening and globularization, it is shown therein that the grain structure of the material as well as the annealing temperature play a crucial role in the intensity of those two phenomena. A high grain boundary density enhances the kinetics of both. A higher annealing temperature, which leads to faster mass transport, favors the increase of the characteristic sizes of the microstructure over its morphological evolution. Materials science ; Microstructure ; Annealing (glass) ; Recrystallization (geology) ; Austenite ; Grain boundary ; Grain size ; Duplex (building) ; Metallurgy ; Composite material Hydrogen embrittlement and corrosion behaviors in metals ; Microstructure and Mechanical Properties of Steels ; Corrosion Behavior and Inhibition
Authors: S. Peruncheralathan | Manojkumar Janni | Annaram Thirupathi | Subhashini V. Subramaniam
Source: Synthesis (article, 2024-07-04)
Field: Chemistry — Organic Chemistry

Palladium-Catalyzed Domino Heteroarylation of Thioamides: A Simple Route to Benzothieno[2,3-b]quinolones Abstract Domino reactions are essential for advancing organic synthesis. This study introduces novel thioamide-based precursors for a palladium-catalyzed selective domino heteroarylation process. The method efficiently produces benzothieno[2,3-b]quinolones with yields ranging from moderate to very good. By employing aryl chlorides, the efficiency of the domino hetero-annulation process is comparable to that of aryl bromides. Executing a one-pot, two-step reaction also delivered a single domino product with high selectivity. The strategy involved fine-tuning substituent reactivity, utilizing electron-rich arenes, and forming metallocycles with nucleophilic sulfur, consistently yielding a single product. The proposed mechanism is corroborated by mechanistic studies. Chemistry ; Domino ; Palladium ; Catalysis ; Combinatorial chemistry ; Simple (philosophy) ; Organic chemistry Synthesis and Characterization of Heterocyclic Compounds ; Synthesis and biological activity ; Synthesis of heterocyclic compounds