jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Xu Ma | Yucen Han | Yan‐Song Zhang | Yong Geng | Apala Majumdar | Jan P. F. Lagerwall
Source: Nature Communications (article, 2024-02-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Tunable templating of photonic microparticles via liquid crystal order-guided adsorption of amphiphilic polymers in emulsions Multiple emulsions are usually stabilized by amphiphilic molecules that combine the chemical characteristics of the different phases in contact. When one phase is a liquid crystal (LC), the choice of stabilizer also determines its configuration, but conventional wisdom assumes that the orientational order of the LC has no impact on the stabilizer. Here we show that, for the case of amphiphilic polymer stabilizers, this impact can be considerable. The mode of interaction between stabilizer and LC changes if the latter is heated close to its isotropic state, initiating a feedback loop that reverberates on the LC in form of a complete structural rearrangement. We utilize this phenomenon to dynamically tune the configuration of cholesteric LC shells from one with radial helix and spherically symmetric Bragg diffraction to a focal conic domain configuration with highly complex optics. Moreover, we template photonic microparticles from the LC shells by photopolymerizing them into solids, retaining any selected LC-derived structure. Our study places LC emulsions in a new light, calling for a reevaluation of the behavior of stabilizer molecules in contact with long-range ordered phases, while also enabling highly interesting photonic elements with application opportunities across vast fields. Liquid crystal ; Materials science ; Amphiphile ; Polymer ; Stabilizer (aeronautics) ; Chemical physics ; Phase (matter) ; Isotropy ; Molecule ; Photonic crystal ; Helix (gastropod) ; Nanotechnology ; Chemical engineering ; Optics ; Chemistry ; Optoelectronics ; Organic chemistry ; Physics ; Copolymer ; Composite material Liquid Crystal Research Advancements ; Pickering emulsions and particle stabilization ; Photonic Crystals and Applications
Authors: Hsueh-Sheng Tseng | Thanapon Puangniyom | Chi-Yuan Chang | Jayakrishnan Aerathupalathu Janardhanan | Hsiao‐hua Yu | Wen‐Chang Chen | Chu‐Chen Chueh | Yu‐Sheng Hsiao
Source: Chemical Engineering Journal (article, 2024-03-16)
Field: Materials Science — Polymers and Plastics

Strategically tailoring ethylene glycol side chains with bridged-carbonyl ester in polythiophene-based organic electrochemical transistors for bioelectronics Bioelectronics ; Polythiophene ; Ethylene glycol ; Side chain ; Electrochemistry ; Materials science ; Transistor ; Polymer chemistry ; Chemistry ; Organic chemistry ; Combinatorial chemistry ; Nanotechnology ; Conductive polymer ; Polymer ; Biosensor ; Electrode ; Physical chemistry ; Electrical engineering Conducting polymers and applications ; Analytical Chemistry and Sensors ; Electrochemical sensors and biosensors
Authors: Johannes Wega | Kefeng Zhang | Jérôme Lacour | Eric Vauthey
Source: The Journal of Physical Chemistry Letters (article, 2024-03-05)
Field: Chemistry — Physical and Theoretical Chemistry

Controlling Symmetry-Breaking Charge Separation in Pyrene Bichromophores So far, symmetry-breaking charge separation (SB-CS) has been observed with a limited number of chromophores and is usually inhibited by the formation of an excimer. We show here that thanks to fine-tuning of the interchromophore coupling via structural control, SB-CS can be operative with pyrene, despite its high propensity to form an excimer. This is realized with a bichromophoric system consisting of two pyrenes attached to a crown ether macrocycle, which can bind cations of different sizes. By combining stationary and time-resolved spectroscopy together with molecular dynamics simulations, we demonstrate that the excited-state dynamics can be totally changed depending on the binding cation. Whereas strong coupling leads to rapid excimer formation, too weak coupling results in noninteracting chromophores. However, intermediate coupling, achieved upon binding of Mg2+, allows for SB-CS to be operative. Excimer ; Chromophore ; Excited state ; Coupling (piping) ; Pyrene ; Chemical physics ; Charge (physics) ; Symmetry breaking ; Photochemistry ; Chemistry ; Crown ether ; Symmetry (geometry) ; Crystallography ; Molecular physics ; Computational chemistry ; Materials science ; Fluorescence ; Atomic physics ; Ion ; Physics ; Optics ; Organic chemistry ; Quantum mechanics Photochemistry and Electron Transfer Studies ; Spectroscopy and Quantum Chemical Studies ; Porphyrin and Phthalocyanine Chemistry
Authors: Zimo Chen | Cheng Zhao | Ninghan Wei | Junge Yun | Rencheng Chu | Zheng Han | Xin Feng | Zhangfa Tong | Zhihang Chen
Source: Journal of Hazardous Materials (article, 2024-06-27)
Field: Materials Science — Materials Chemistry

New insights and reaction mechanisms in the design of catalysts for the synergistic removal of NO and VOCs from coke oven flue gas: Dual regulation of oxidative properties and acidic sites Flue gas ; Coke oven ; Chemistry ; Waste management ; Catalysis ; Environmental chemistry ; Flue ; Coke ; Chemical engineering ; Organic chemistry ; Engineering Catalytic Processes in Materials Science ; Industrial Gas Emission Control ; Catalysis and Oxidation Reactions
Authors: Yanan Chong | Tingyu Chen | Biao Zhou | Yifei Li | Wei‐Hsiang Huang | Chi‐Liang Chen | Jiake Wei | Keyou Yan | Yongcai Qiu | Guangxu Chen | Daiqi Ye
Source: ACS Catalysis (article, 2024-04-24)
Field: Materials Science — Materials Chemistry

Multistep Quenching of a Rust-Derived Catalyst for Enhanced Volatile Organic Compound Catalytic Oxidation The advancement of cost-effective Pt catalysts for volatile organic compound (VOC) combustion holds significant importance. Enhancing the adsorption and activation of O2 and VOCs on catalysts is vital for VOC oxidation reaction. In this study, we utilized a two-step quenching method to alter iron rust, resulting in the deposition of Pt species on a Sn-doped Fe2O3 sample (Ptq/Snq:Fe2O3). Experiments and theoretical calculations revealed that both the two-step quenching process and the Sn dopants would induce the generation of oxygen vacancies, improving the adsorption and mobility of oxygen species on Ptq/Snq:Fe2O3. Also, the Sn doping would enhance the interaction between the Fe2O3 support and Pt to modulate the Pt’s electronic structure, promoting the adsorption of toluene and the desorption of product CO. Thus, the developed Ptq/Snq:Fe2O3 exhibited boosted toluene/acetone oxidation activity, achieving 90% mineralization rate for toluene at 215 °C and acetone at 228 °C, respectively. In situ diffuse reflectance infrared Fourier transform spectroscopy showcased that the oxygen vacancy and Pt species with a modulated electronic structure synergistically heightened the activation of acetone/toluene, accelerated ring breakage of toluene, and brought about thorough oxidation of acetone on Ptq/Snq:Fe2O3. This research could offer a potential avenue for fine-tuning the structure of active sites crucial for catalytic processes. Catalysis ; Toluene ; Acetone ; Chemistry ; Adsorption ; Quenching (fluorescence) ; Photochemistry ; Inorganic chemistry ; Organic chemistry Catalytic Processes in Materials Science ; Electrocatalysts for Energy Conversion ; Catalysis and Oxidation Reactions
Authors: F. Irine Maria Bincy | S. Oviya | Raju Suresh Kumar | P. Kanappan | Ikhyun Kim | S. A. Martin Britto Dhas
Source: Journal of Materials Science (article, 2024-04-01)
Field: Materials Science — Materials Chemistry

Acoustic shock wave-induced reversible phase transition (rhombohedral to hexagonal) of bismuth telluride Materials science ; Bismuth telluride ; Trigonal crystal system ; Hexagonal crystal system ; Phase transition ; Bismuth ; Telluride ; Solid mechanics ; Phase (matter) ; Condensed matter physics ; Shock (circulatory) ; Hexagonal phase ; Crystallography ; Composite material ; Metallurgy ; Crystal structure ; Thermoelectric materials Phase-change materials and chalcogenides ; Topological Materials and Phenomena ; 2D Materials and Applications
Authors: Z. Y. Khattari
Source: Optical Materials (article, 2024-03-12)
Field: Materials Science — Materials Chemistry

Optimization optical and radiation shielding properties via controlling the Hirshfeld topological constraints: A case study of carbonate-based crystals Electromagnetic shielding ; Effective atomic number ; Band gap ; Attenuation ; Materials science ; Crystal (programming language) ; Charge density ; Radiation ; Atomic physics ; Molecular physics ; Topology (electrical circuits) ; Optoelectronics ; Optics ; Physics ; Composite material Radiation Shielding Materials Analysis ; Nuclear materials and radiation effects ; X-ray Diffraction in Crystallography
Authors: Ferran Esteve | Tanguy Rieu | Jean‐Maríe Lehn
Source: Chemical Science (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Key structural features to favour imines over hydrates in water: pyridoxal phosphate as a muse Imination reactions in water represent a challenge not only because of the high propensity of imines to be hydrolysed but also as a result of the competing hydrate formation through H<sub>2</sub>O addition to the aldehyde. In the present work we report a successful approach that allows for favouring imitation reactions while silencing hydrate formation. Such remarkable reactivity and selectivity can be attained by fine-tuning the electronic and steric structural features of the <i>ortho</i>-substituents of the carbonyl groups. It resulted from studying the structure-reactivity relationships in a series of condensation reactions between different amines and aldehydes, comparing the results to the ones obtained in the presence of the biologically-relevant pyridoxal phosphate (PLP). The key role of negatively-charged and sterically-crowding units (<i>i.e.</i>, sulfonate groups) in disfavouring hydrate formation was corroborated by DFT and steric-hindrance calculations. Furthermore, the best-performing aldehyde leads to higher imine yields, selectivity and stability than those of PLP itself, allowing for the inhibition of a PLP-dependent enzyme (transaminase) through dynamic aldimine exchange. These results will increase the applicability of imine-based dynamic covalent chemistry (DCvC) under physiological conditions and will pave the way for the design of new carbonyl derivatives that might be used in the dynamic modification of biomolecules. Hydrate ; Chemistry ; Pyridoxal 5-Phosphate ; Key (lock) ; Pyridoxal ; Sulfonate ; Phosphate ; Iminium ; Organic chemistry ; Computer science ; Sodium ; Ion Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Supramolecular Chemistry and Complexes
Authors: Rania H.A. Emam | Ibrahim E.T. El-Sayed | Jiayu Xin | Xingmei Lü | Nour F. Attia
Source: Industrial Crops and Products (article, 2024-05-17)
Field: Materials Science — Polymers and Plastics

Innovative coating of cotton textile fabrics for integrating outstanding flame hazard safety, UV protection, tensile strength strengthening and antibacterial properties Ultimate tensile strength ; Materials science ; Fire retardant ; Composite material ; Husk ; Coating ; Nanocomposite ; Textile Flame retardant materials and properties ; Electromagnetic wave absorption materials ; Polymer Nanocomposites and Properties
Authors: Ganesh T. Chavan | Namita A. Ahir | Rahul S. Ingole | Chan‐Wook Jeon | Jinsung An
Source: Journal of Energy Storage (article, 2024-05-29)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Morphological engineering of quaternary mixed metal sulfide CuMnZnS electrodes for high-performance hybrid energy storage device Quaternary ; Energy storage ; Sulfide ; Materials science ; Electrode ; Metal ; Process engineering ; Metallurgy ; Chemistry ; Engineering ; Geology ; Thermodynamics ; Physics Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; Advanced battery technologies research
Authors: Xibao Cai | Houtim Lai | Alex X. Wang | Longyue Wang | Wei Liu | Yijun Wang | Zixu Wang | Dongsheng Cao | Xiangxiang Zeng
Source: Methods (article, 2024-01-17)
Field: Materials Science — Materials Chemistry

Comprehensive evaluation of molecule property prediction with ChatGPT Computer science ; Property (philosophy) ; Testbed ; Sampling (signal processing) ; Range (aeronautics) ; Quality (philosophy) ; Applicability domain ; Data mining ; Machine learning ; Risk analysis (engineering) ; Data science ; Artificial intelligence ; Quantitative structure–activity relationship ; Engineering ; Medicine Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Software Engineering Research
Authors: Linh Duy Thai | Jochen A. Kammerer | Hatice Mutlu | Christopher Barner‐Kowollik
Source: Chemical Science (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Photo- and halochromism of spiropyran-based main-chain polymers Advanced functional polymeric materials based on spiropyrans (SPs) feature multi-stimuli responsive characteristics, such as a change in color with exposure to light (photochromism) or acids (halochromism). The inclusion of stimuli-responsive molecules in general - and SPs in particular - as main-chain repeating units is a scarcely explored macromolecular architecture compared to side chain responsive polymers. Herein, we establish the effects of substitution patterns on SPs within a homopolymer main-chain synthesized <i>via</i> head-to-tail Acyclic Diene METathesis (ADMET) polymerization. We unambiguously demonstrate that varying the location of the ester group (-<b>O</b>COR) on the chromophore, which is essential to incorporate the SPs in the polymer backbone, determines the photo- and halochromism of the resulting polymers. While one polymer shows effective photochromism and resistance towards acids, the opposite - weak photochromism and effective response to acid - is observed for an isomeric polymer, simply by changing the position of the ester-linker relative to the benzopyran oxygen on the chromene unit. Our strategy represents a simple approach to manipulate the stimuli-response of main-chain SP bearing polymers and highlights the critical importance of isomeric molecular constitution on main-chain stimuli-sensitive polymers as emerging materials. Photochromism ; Spiropyran ; Polymer ; Polymerization ; Chromophore ; Photoisomerization ; Chemistry ; Molecular switch ; Side chain ; Photochemistry ; Molecule ; Polymer chemistry ; Materials science ; Macromolecule ; Organic chemistry ; Isomerization Photochromic and Fluorescence Chemistry ; Photoreceptor and optogenetics research ; Polydiacetylene-based materials and applications
Authors: Miao Yang | Kongzhao Su | Daqiang Yuan
Source: Chemical Communications (review, 2024-01-01)
Field: Materials Science — Materials Chemistry

Construction of stable porous organic cages: from the perspective of chemical bonds Porous organic cages (POCs) are constructed from purely organic synthons by covalent linkages with intrinsic cavities and have shown potential applications in many areas. However, the majority of POC synthesis methods reported thus far have relied on dynamically reversible imine linkages, which can be metastable and unstable under humid or harsh chemical conditions. This instability significantly hampers their research prospects and practical applications. Consequently, strategies to enhance the chemical stability of POCs by modifying imine bonds and developing robust covalent linkages are imperative for realizing the full potential of these materials. In this review, we aim to highlight recent advancements in synthesizing chemical-stable POCs through these approaches and their associated applications. Additionally, we propose further strategies for creating stable POCs and discuss future opportunities for practical applications. Imine ; Synthon ; Covalent bond ; Chemical stability ; Nanotechnology ; Materials science ; Chemistry ; Biochemical engineering ; Combinatorial chemistry ; Organic chemistry ; Engineering ; Catalysis Covalent Organic Framework Applications ; Supramolecular Chemistry and Complexes ; Luminescence and Fluorescent Materials
Authors: Junhui Liu | Shuai Hua | Jingwen Chen | Shixia Chen | Zhenyu Zhou | Jun Wang | Shuguang Deng
Source: Chem & Bio Engineering (article, 2024-01-26)
Field: Chemistry — Inorganic Chemistry

Sulfate-Pillared Adsorbent for Efficient Acetylene Separation from Carbon Dioxide and Ethylene The effective separation of acetylene (C<sub>2</sub>H<sub>2</sub>) from carbon dioxide (CO<sub>2</sub>) and ethylene (C<sub>2</sub>H<sub>4</sub>) presents considerable challenges in the petrochemical industry. In this work, we report a novel sulfate-pillared (SO<sub>4</sub> <sup>2-</sup>) ultra-microporous material, denoted as SOFOUR-DPDS-Ni (SOFOUR = SO<sub>4</sub> <sup>2-</sup>, 4-DPDS = 4,4'-dipyridyldisulfide), for efficient C<sub>2</sub>H<sub>2</sub> capture from both CO<sub>2</sub> and C<sub>2</sub>H<sub>4</sub>. The sulfate pillars play a crucial role in inducing robust negative electrostatic potentials within the intralayer cavities and interlayer channels, thereby facilitating the selective recognition of C<sub>2</sub>H<sub>2</sub>. As a result, SOFOUR-DPDS-Ni demonstrates a remarkable C<sub>2</sub>H<sub>2</sub> adsorption capacity of 1.60 mmol g<sup>-1</sup> at 0.01 bar, an exceptional selectivity of 174 for the 50/50 C<sub>2</sub>H<sub>2</sub>/CO<sub>2</sub> mixture, and a high selectivity of 65 for the 1/99 C<sub>2</sub>H<sub>2</sub>/C<sub>2</sub>H<sub>4</sub> mixture. These impressive metrics position SOFOUR-DPDS-Ni as a promising adsorbent for benchmark C<sub>2</sub>H<sub>2</sub> separations. Dynamic breakthrough experiments validate its outstanding performance in separating C<sub>2</sub>H<sub>2</sub> from both the CO<sub>2</sub> and C<sub>2</sub>H<sub>4</sub> mixtures. Computational simulations reveal the strong interactions between C<sub>2</sub>H<sub>2</sub> and sulfate pillars, shedding light on the underlying mechanisms driving the adsorption process. Acetylene ; Ethylene ; Adsorption ; Selectivity ; Carbon dioxide ; Petrochemical ; Sulfate ; Microporous material ; Materials science ; Chemical engineering ; Chemistry ; Organic chemistry ; Composite material ; Catalysis Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Carbon Dioxide Capture Technologies
Authors: Yuanyuan Jin | Tian Ke | Guihong Xu | Jinjian Li | Zhixin Jiang | Rongrong Fan | Zhiguo Zhang | Zongbi Bao | Qilong Ren | Qiwei Yang
Source: ACS Central Science (article, 2024-09-20)
Field: Chemistry — Inorganic Chemistry

Ultra-High Purity and Productivity Separation of CO<sub>2</sub> and C<sub>2</sub>H<sub>2</sub> from CH<sub>4</sub> in Rigid Layered Ultramicroporous Material Efficiently obtaining both high-purity gas-phase and adsorbed-phase products in a single physisorption process presents the challenge of simultaneously achieving high selectivity and uptake and rapid diffusion in adsorbents. With a focus on natural gas purification and high-purity acetylene production, we report for the first time that the synergistic ligand/anion binding mode and multiple diffusion pathways in a robust 2D layered ultramicroporous framework (ZUL-100) enable unprecedented carbon dioxide/methane and acetylene/methane separation performance. Taking advantage of its rich anion, functional ligand ,and rigid 3D interpenetrated ultramicroporous channels, ZUL-100 achieved record IAST selectivities for equimolar carbon dioxide/methane (3.2 × 10<sup>5</sup>) and acetylene/methane (1.7 × 10<sup>10</sup>) mixtures, accompanied by record dynamic uptakes of carbon dioxide (3.10 mmol/g) and acetylene (4.79 mmol/g), respectively. The strong affinity and fast mass transfer of carbon dioxide and acetylene on ZUL-100 were systematically elucidated by a combination of in situ FTIR, single-crystal XRD, kinetic tests, and DFT-D adsorption/diffusion modeling. In particular, high-purity (≥99.999%) methane and carbon dioxide (acetylene) can both be obtained on ZUL-100 through a single adsorption-desorption cycle, with exceptional productivity (2.81-4.22 mmol/g of methane, 2.96 mmol/g of carbon dioxide, and 4.31 mmol/g of acetylene) and high yield (95.5% for carbon dioxide and 90.0% for acetylene). Materials science ; Chemical engineering ; Chemistry ; Nanotechnology Metal-Organic Frameworks: Synthesis and Applications ; Carbon Dioxide Capture Technologies ; Membrane Separation and Gas Transport
Authors: Yong-Liang Su | Wei Xiong | Liang Yue | McKinley K. Paul | K. Otte | John Bacsa | H. Jerry Qi | Will R. Gutekunst
Source: Journal of the American Chemical Society (article, 2024-06-21)
Field: Materials Science — Biomaterials

Michael Addition–Elimination Ring-Opening Polymerization A cyclic thioenone system capable of controlled ring-opening polymerization (ROP) is presented that leverages a reversible Michael addition-elimination (MAE) mechanism. The cyclic thioenone monomers are easy to access and modify and for the first time incorporate the dynamic reversibility of MAE with chain-growth polymerization. This strategy features mild polymerization conditions, tunable functionalities, controlled molecular weights (<i>M</i><sub>n</sub>), and narrow dispersities. The obtained polythioenones exhibit excellent optical transparency and good mechanical properties and can be depolymerized to recover the original monomers. Density functional theory (DFT) calculations of model reactions offer insights into the role of monomer conformation in the polymerization process, as well as explaining divergent reactivity observed in seven-membered thiepane (<b>TP</b>) and eight-membered thiocane (<b>TC</b>) ring systems. Collectively, these findings demonstrate the feasibility of MAE mechanisms in ring-opening polymerization and provide important guidelines toward future monomer designs. Chemistry ; Ring (chemistry) ; Polymerization ; Polymer chemistry ; Organic chemistry ; Polymer biodegradable polymer synthesis and properties ; Advanced Polymer Synthesis and Characterization ; Synthetic Organic Chemistry Methods