jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Kevin Dedecker | Martin Drobek | A. Julbe
Source: Molecules (article, 2024-12-10)
Field: Chemistry — Inorganic Chemistry

Harnessing Halogenated Zeolitic Imidazolate Frameworks for Alcohol Vapor Adsorption This study explores Zeolitic Imidazolate Frameworks (ZIFs) as promising materials for adsorbing alcohol vapors, one of the main contributors to air quality deterioration and adverse health effects. Indeed, this sub-class of Metal-Organic Frameworks (MOFs) offers a promising alternative to conventional adsorbents like zeolites and activated carbons for air purification. Specifically, this investigation focuses on ZIF-8_Br, a brominated version of ZIF-8_CH<sub>3</sub>, to evaluate its ability to capture aliphatic alcohols at lower partial pressures. The adsorption properties have been investigated using both experimental and computational methods combining Density Functional Theory and Grand Canonical Monte Carlo simulations. The Ideal Adsorbed Solution Theory (IAST) has been used to assess the material selectivity in the presence of binary equimolar alcohol mixtures. Compared to ZIF-8_CH<sub>3</sub>, the brominated analog has been shown to feature a higher affinity for alcohols, a property that could be advantageously exploited in environmental remediation or in the development of membranes for alcohol vapor sensors. Zeolitic imidazolate framework ; Adsorption ; Metal-organic framework ; Alcohol ; Density functional theory ; Chemistry ; Imidazolate ; Selectivity ; Chemical engineering ; Organic chemistry ; Computational chemistry ; Catalysis Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Zeolite Catalysis and Synthesis
Authors: Mamiko Ninomiya | Cecilie Egholm | Daniel Breu | Onur Boyman | Jeffrey W. Bode
Source: ChemRxiv (preprint, 2024-03-26)
Field: Materials Science — Materials Chemistry

In vitro and in vivo Evaluation of Chemically Synthesized, Receptor-Biased Interleukin-4 and Photocaged Variants Interleukin-4 (IL-4) is a cytokine that plays a central role in type 2 immune responses and is involved in regulating pleiotropic actions in our body by engaging multiple different IL-4 receptor (IL-4R) complexes. Targeting the IL-4R system has a high potential for therapeutic intervention for allergic and autoimmune diseases. A challenge in developing this pleiotropic cytokine for clinical application is the construction of variants tailored for engagement with specific receptor IL-4R subunits, which are necessary for selective activation of specific signaling pathways to treat disease with minimum side effects. To establish a platform for preparation of tailored IL-4 variants, we developed a modular and flexible chemical synthesis of IL-4 and applied this approach to the preparation of (i) IL-4 variants that act as receptor antagonist due to presence of unnatural residues that block specific interactions, and (ii) photocaged and in vivo half-life extended IL-4 variants that can be conditionally activated using UV light, achieved by the incorporation of a photocaged Gln116 residue. We were able to show that these different cytokine variants elicit differential STAT5 or STAT6 phosphorylation in lymphocytes or neutrophils in vitro with just one amino acid substitution. Furthermore, we demonstrated that the photocaged IL-4 can be activated by UV light and effectively suppresses neutrophils in an inflammation model in vivo. Collectively, this work demonstrated the flexibility and applicability of chemical protein synthesis by allowing us to broaden the scope of protein variants that can be accessed for the preparation and evaluation of therapeutically valuable proteins. In vivo ; In vitro ; Chemistry ; Interleukin-1 receptor ; Receptor ; Interleukin ; Cell biology ; Computational biology ; Biology ; Biochemistry ; Immunology ; Cytokine ; Genetics Photochromic and Fluorescence Chemistry ; Polydiacetylene-based materials and applications ; Photopolymerization techniques and applications
Authors: Divya Pant | Sanyasi Sitha
Source: Journal of Molecular Modeling (article, 2024-07-26)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Enhanced molecular first hyperpolarizabilities with Reichardt’s type of zwitterions: a computational study on roles of various monocyclic aromatic bridges All computations were performed with Gaussian 09. Geometry optimizations and computations of fundamental properties were carried out with HF, B3LYP, CAM-B3LYP, and ωB97xD methodologies, with 6-31G(d,p) and aug-cc-pVDZ basis sets. For adiabatic excitations, computations were carried out using TDDFT and TDHF approaches. For the computations of the response properties (like the nonlinear optical responses), CPHF approach was used. Zwitterion ; Chemistry ; Computational chemistry ; Dipole ; Chromophore ; Molecule ; Organic chemistry Nonlinear Optical Materials Research ; Nonlinear Optical Materials Studies ; Photochromic and Fluorescence Chemistry
Authors: Varsha Prahaladan | Nagireddy Poluri | Marco Napoli | Connor Castro | Kerem Yildiz | Brea-Anna Berry-White | Ping Lü | David Salas‐de la Cruz | Xiao Hu
Source: International Journal of Molecular Sciences (review, 2024-12-11)
Field: Materials Science — Biomaterials

Protein and Polysaccharide Fibers via Air Jet Spinning: Emerging Techniques for Biomedical and Sustainable Applications Polymers play a critical role in the biomedical and sustainable materials fields, serving as key resources for both research and product development. While synthetic and natural polymers are both widely used, synthetic polymers have traditionally dominated due to their ability to meet the specific material requirements of most fiber fabrication methods. However, synthetic polymers are derived from non-renewable resources, and their production raises environmental and health concerns. Natural polymers, on the other hand, are derived from renewable biological sources and include a subset known as biopolymers, such as proteins and polysaccharides, which are produced by living organisms. These biopolymers are naturally abundant and offer benefits such as biodegradability and non-toxicity, making them especially suitable for biomedical and green applications. Recently, air jet spinning has emerged as a promising method for fabricating biopolymer fibers, valued for its simplicity, cost-effectiveness, and safety-advantages that stand out compared to the more conventional electrospinning process. This review examines the methods and mechanisms of air jet spinning, drawing on empirical studies and practical insights to highlight its advantages over traditional fiber production techniques. By assembling natural biopolymers into micro- and nanofibers, this novel fabrication method demonstrates strong potential for targeted applications, including tissue engineering, drug delivery, air filtration, food packaging, and biosensing, utilizing various protein and polysaccharide sources. Spinning ; Polysaccharide ; Jet (fluid) ; Biochemical engineering ; Polymer science ; Nanotechnology ; Chemistry ; Materials science ; Biochemistry ; Engineering ; Composite material ; Aerospace engineering Electrospun Nanofibers in Biomedical Applications ; Surface Modification and Superhydrophobicity ; Additive Manufacturing and 3D Printing Technologies
Authors: Ming‐Ming Wang | Kai Johnsson
Source: Chemical Science (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

Metal-free introduction of primary sulfonamide into electron-rich aromatics We report herein a direct and practical synthesis of arylsulfonamides from electron-rich aromatic compounds by using <i>in situ</i> generated <i>N</i>-sulfonylamine as the active electrophile. Substrates include derivatives of aniline, indole, pyrrole, furan, styrene and so on. The reaction proceeds under mild conditions and tolerates many sensitive functional groups such as alkyne, acetate, the trifluoromethoxy group or acetoxymethyl ester. Applications of this method for the construction of metal ion sensors and fluorogenic dye have been demonstrated, thus highlighting the potential of this method for probe development. Sulfonamide ; Primary (astronomy) ; Metal ; Chemistry ; Electron ; Combinatorial chemistry ; Photochemistry ; Organic chemistry ; Physics Sulfur-Based Synthesis Techniques ; Chemical Synthesis and Reactions ; Ionic liquids properties and applications
Authors: Mohammed Basil Abdulkareem | Zuhal Gbashi | Basheer A. Abdulhussein | Mahdi M. Hanoon | Abdul Amir H. Kadhum | Ahmed A. Al‐Amiery | Waleed Khalid Al‐Azzawi | A Resen | M Hanoon | R Salim | A Al-Amiery | L Shaker | A Kadhum | M Solomon | I Uzoma | J Olugbuyiro | O Ademosun | B Tiu | R Advincula | F Firas | S Ibrahim | M Farsak | H Kele | M Kele | A Alamiery | W Isahak | H Aljibori | H Al-Asadi | B Mahdi | M Abbass | M Mohsin | W Al-Azzawi | M Alkaabi | M Takriff | A Alamri | D Jeroundi | S Chakroune | H Elmsellem | E El Hadrami | A Ben-Tama | A Elyoussfi | A Dafali | C Douez | B Hafez | M Mahross | K Efil | T Seif El-Nasr | O Abbas | I Obot | D Macdonald | Z Gasem | M Filali | I Abdel-Rahman | A Harrach | B Hammouti | M Mokhtari | S Stiriba | M Julve | D Chauhan | M Mazumder | M Quraishi | K Ansari | S afak | B Duran | A Yurt | G Trkolu | A Alwazir | S Abdulhadi | H Sh | Majdi | A Mustafa | F Sayyid | N Betti | M Abdulazeez | Z Abdullahe | M Dawood | Z Handel | R Mahmood
Source: International Journal of Corrosion and Scale Inhibition (article, 2024-03-30)
Field: Materials Science — Materials Chemistry

Investigating the corrosion inhibitory properties of 1-benzyl-4- imidazolidinone on mild steel in hydrochloric acid: a thorough experimental and quantum chemical study This study investigates the inhibitory efficacy of 1-benzyl-4-imidazolidinone (BMI) in a 1 M hydrochloric acid (HCl) solution as a corrosion inhibitor for mild steel in aggressive environments. Varying the inhibitor concentration reveals notable inhibition efficiency, reaching 94.8% at 0.5 mM BMI in 1 M HCl. The research explores the impact of immersion periods and temperatures on BMI's inhibitory performance. Integrating experimental weight loss measurements with density functional theory (DFT) quantum chemical computations, the study uncovers the inhibitory mechanism. Experimental results demonstrate a significant reduction in the corrosion rate of mild steel with BMI, highlighting its potential as a highly efficient corrosion inhibitor. DFT calculations attribute BMI's inhibitory action to robust adsorption onto the mild steel surface, aligning with the Langmuir adsorption isotherm and suggesting the formation of a protective monolayer. This monolayer acts as a potent barrier, impeding access to active sites and retarding the corrosion process, contributing to the observed high inhibition efficiency. In conclusion, the research underscores BMI's remarkable inhibition efficiency in 1 M HCl for mild steel, considering varying inhibitor concentrations, immersion periods, and temperatures. Insights from experimental and theoretical approaches emphasize BMI's potential as an effective corrosion inhibitor, offering valuable contributions to practical corrosion protection methods, particularly beneficial for industries relying on mild steel components in corrosive environments. Corrosion ; Hydrochloric acid ; Quantum chemical ; Chemistry ; Materials science ; Organic chemistry ; Molecule Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: Yueyue Wang | Pu Ma | Jun Huang | Lifang Guo | Yu Wang | Huimin Zhai | Hao Ren
Source: Polymers (article, 2024-06-13)
Field: Materials Science — Biomaterials

Effect of Sheet Properties of Cellulosic Polyglycidyl Methacrylate-Grafted Fibers in a Cationic Polyacrylamide/SiO2/Anionic Polyacrylamide Retention Aid System As increasing fiber hydrophobicity can significantly improve the paper dewatering process, we found that replacing SBKP and HBKP with 0.5% superhydrophobic CPGMA can significantly improve the dewatering of paper sheets. Therefore, it can be concluded that if CPGMA has little effect on paper properties, it will have potential industrial value in the papermaking industry. Consequently, it is necessary to further study the effect of the CPGMAs@CPAM/SiO<sub>2</sub>/APAM system on paper properties. To evaluate the application potential of the system in the papermaking industry, we investigated the effects of CPGMAs, which replaced the fibers in the stocks, on the paper properties in the CPAM/SiO<sub>2</sub>/APAM system. The findings demonstrate that as the CPGMA replacement increased, the paper's tensile strength, bursting strength, tear resistance, and folding endurance all declined. The trend can be segmented into two phases: a rapid decrease for substitution amounts below 0.5% and a gradual decline for substitution amounts exceeding 0.5%. When replaced with a small amount of CPGMAs, there was a negligible effect on these properties. Second, the paper air permeability increased with the CPGMA substitution amount in the stock. Furthermore, the trend of paper air permeability can be divided into two stages-a rapid stage with a substitution amount of <0.5% and a slow stage with a substitution amount of >0.5%. A small amount of CPGMAs could distinctly improve the paper's air permeability. Third, CPGMAs, which replaced fibers in the stock, minutely affected the paper formation. A small amount of CPGMAs substantially boosted the efficacy of the process of paper manufacture and certain characteristics of the paper, and it had a negligible impact on the strength of paper. The CPGMAs@CPAM/SiO<sub>2</sub>/APAM technology has the potential to improve the retention and filtration performance of CPAM/SiO<sub>2</sub>/APAM. Polyacrylamide ; Cationic polymerization ; Cellulosic ethanol ; Methacrylate ; Polymer chemistry ; Polyacrylamide gel electrophoresis ; Cellulose ; Chemical engineering ; Materials science ; Chemistry ; Polymer ; Copolymer ; Composite material ; Organic chemistry Advanced Cellulose Research Studies ; biodegradable polymer synthesis and properties ; Electrospun Nanofibers in Biomedical Applications
Authors: Marı́a de la Mata | Alberto Sanz de León | Luisa M. Valencia-Liñán | Sergio I. Molina
Source: ACS Materials Au (article, 2024-05-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Plasmonic Characterization of 3D Printable Metal–Polymer Nanocomposites Plasmonic polymer nanocomposites (i.e., polymer matrices containing plasmonic nanostructures) are appealing candidates for the development of manifold technological devices relying on light-matter interactions, provided that they have inherent properties and processing capabilities. The smart development of plasmonic nanocomposites requires in-depth optical analyses proving the material performance, along with correlative studies guiding the synthesis of tailored materials. Importantly, plasmon resonances emerging from metal nanoparticles affect the macroscopic optical response of the nanocomposite, leading to far- and near-field perturbations useful to address the optical activity of the material. We analyze the plasmonic behavior of two nanocomposites suitable for 3D printing, based on acrylic resin matrices loaded with Au or Ag nanoparticles. We compare experimental and computed UV-vis macroscopic spectra (far-field) with single-particle electron energy loss spectroscopy (EELS) analyses (near-field). We extended the calculations of Au and Ag plasmon-related resonances over different environments and nanoparticle sizes. Discrepancies between UV-vis and EELS are dependent on the interplay between the metal considered, the surrounding media, and the size of the nanoparticles. The study allows comparing in detail the plasmonic performance of Au- and Ag-polymer nanocomposites, whose plasmonic response is better addressed, accounting for their intended applications (i.e., whether they rely on far- or near-field interactions). Characterization (materials science) ; Materials science ; Plasmon ; Nanocomposite ; Polymer ; Nanotechnology ; Metal ; Polymer science ; Composite material ; Optoelectronics ; Metallurgy Gold and Silver Nanoparticles Synthesis and Applications ; Nonlinear Optical Materials Studies ; Nanomaterials and Printing Technologies
Authors: Zheng Chen | Xu Han | Fangfang Sun | Yue Zhang | Zihang Huang | Tianyi Ma
Source: Materials (article, 2024-03-20)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Mn Cluster-Embedded N/F Co-Doped Carbon toward Mild Aqueous Supercapacitors Aqueous supercapacitors have occupied a significant position among various types of stationary energy storage equipment, while their widespread application is hindered by the relatively low energy density. Herein, N/F co-doped carbon materials activated by manganese clusters (NCM) are constructed by the straightforward experimental routine. Benefiting from the elevated conductivity structure at the microscopic level, the optimized NCM-0.5 electrodes exhibited a remarkable specific capacitance of 653 F g<sup>-1</sup> at 0.4 A g<sup>-1</sup> and exceptional cycling stability (97.39% capacity retention even after 40,000 cycles at the scanning rate of 100 mV s<sup>-1</sup>) in a neutral 5 M LiCl electrolyte. Moreover, we assembled an asymmetric device pairing with a VO<sub>x</sub> anode (NCM-0.5//VO<sub>x</sub>), which delivered a durable life span of 95% capacity retention over 30,000 cycles and an impressive energy density of 77.9 Wh kg<sup>-1</sup>. This study provides inspiration for transition metal element doping engineering in high-energy storage equipment. Supercapacitor ; Capacitance ; Anode ; Electrolyte ; Materials science ; Energy storage ; Aqueous solution ; Doping ; Conductivity ; Activated carbon ; Manganese ; Chemical engineering ; Cathode ; Carbon fibers ; Electrode ; Chemistry ; Composite material ; Optoelectronics ; Metallurgy ; Organic chemistry ; Physical chemistry ; Composite number ; Adsorption Supercapacitor Materials and Fabrication ; Advanced battery technologies research ; Electrocatalysts for Energy Conversion
Authors: Asmae Bousfiha | Oumaima Abidi | Louis Lemetayer | Navya Sood | Iogann Tolbatov | Fabien Barrois | Ahmad Daher | Hélène Cattey | Marie Cordier≈ | Muriel Hissler | Jean‐Cyrille Hierso | Paul Fleurat‐Lessard | Pierre‐Antoine Bouit | Julien Roger
Source: Dalton Transactions (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

Molecular engineering of 3-arylated tetrazo[1,2-<i>b</i>]indazoles: divergent synthesis and structure–property relationships The synthetic scope of 3-arylated tetrazo[1,2-<i>b</i>]indazoles is reported based on a Pd-catalyzed Liebeskind-Srogl cross-coupling reaction followed by an N-cyclisation process. The reactivity of the nitrogen atoms was used to further diversify these N-rich polyaromatic tetrazo[1,2-<i>b</i>]indazoles in a panel of reactions (protonation, selective oxidation, metallations). Selective <i>ortho</i>-C-H activation/functionalization on the heterocycle was also demonstrated with three transition metals (TM = Pd, Ir and Rh). The effects of all these molecular engineering strategies, particularly the N-modifications, on the optical and redox properties of the 3-arylated tetrazoindazoles were studied experimentally and theoretically. This study highlights the diversity of molecular structures and electronic properties offered by the tetrazo[1,2-<i>b</i>]indazole platform. Scope (computer science) ; Property (philosophy) ; Combinatorial chemistry ; Chemistry ; Stereochemistry ; Computer science ; Epistemology ; Programming language ; Philosophy Click Chemistry and Applications ; Synthesis and Characterization of Heterocyclic Compounds ; Organic Light-Emitting Diodes Research
Authors: Hee-Chang Jeon | Young‐Seong Kim
Source: Polymers (article, 2024-12-20)
Field: Materials Science — Biomaterials

Modulated Mechanical Properties of Epoxy-Based Hybrid Composites via Layer-by-Layer Assembly: An Experimental and Numerical Study In this study, epoxy-based composites were fabricated using a layer-by-layer assembly technique, and their mechanical properties were systematically evaluated. The inclusion of cellulose nanocrystals led to variations in the mechanical properties of the composites. These modified properties were assessed through tensile and flexural tests, with each layer cast to enhance strength. Due to the inherent characteristics of epoxy, a single specimen was fabricated through chemical bonding, even post-curing. This approach demonstrated that a three-layer structure, developed using the layer-by-layer method, exhibited improved elastic and flexural moduli compared to a single-layer composite. This improvement aligns with theoretical predictions, which suggest that stiffness increases when stiffer materials are positioned farther from the neutral axis in a layered structure. Furthermore, numerical analysis validated changes in stress distribution across each layer. Consequently, this method enables the production of composites with superior mechanical properties while minimizing the quantity of cellulose nanocrystals required. Epoxy ; Materials science ; Composite material ; Flexural strength ; Layer (electronics) ; Layer by layer ; Curing (chemistry) ; Ultimate tensile strength ; Composite number ; Flexural rigidity ; Flexural modulus ; Stiffness Advanced Cellulose Research Studies ; Natural Fiber Reinforced Composites ; Polymer composites and self-healing
Authors: Aswathy Thuruthil Raju | Seshadri Mohan | Thangavel Kalaivendhan | A. Mohammed Adhil
Source: International Journal of Polymer Science (article, 2024-01-01)
Field: Materials Science — Polymers and Plastics

Determination of Dynamic Mechanical Properties on Addition of Carbon Black‐Nanosilica Hybrid Fillers in NR‐SBR Blends with Special Reference to Power Transmission Belt Applications Next to tyres, power transmission belts are one of the most complicated rubber products which is having a constant increase for demand in the market. Due to this high demand along with the requirement to meet certain special operating conditions, it is necessary to improve the belt properties continuously. In the last few decades, nanotechnology evolved as a suitable method for enhancing the properties of various rubber products without impacting the environment. Nanofillers which are having unique morphology along with excellent properties help to reduce the dependency in petroleum products and in turn make the products more sustainable. Even though, studies related to the usage of nanotechnology in the power transmission belt division are very limited. So, in this study, the effect of nanosilica on the dynamic mechanical properties of the natural rubber‐ (NR‐) styrene butadiene rubber (SBR) blends is thoroughly studied with special reference to power transmission belt applications. The developed composites were analysed to ensure the rheological, mechanical, and morphological properties in comparison with the controlled samples. The nanosilica‐based belt properties were analysed in reference with regular carbon black‐filled belts, and a 15% improvement in belt life was obtained for newly developed belts. Carbon black ; Materials science ; Composite material ; Carbon fibers ; Transmission (telecommunications) ; Filler (materials) ; Composite number ; Natural rubber ; Computer science Polymer Nanocomposites and Properties ; Natural Fiber Reinforced Composites ; Fiber-reinforced polymer composites
Authors: Takayuki Higuchi | Nobuyoshi Koshida | Toshihiro Nakamura
Source: Journal of Applied Physics (article, 2024-03-04)
Field: Materials Science — Materials Chemistry

Low-temperature high-yield fabrication of colloidal Si quantum dots with <i>in situ</i> tunability for luminescence band from red to green temperature high-yield fabrication of colloidal Si quantum dots with in situ tunability for luminescence band from red to green Luminescence ; Fabrication ; Quantum dot ; Materials science ; In situ ; Quantum yield ; Yield (engineering) ; Colloid ; Optoelectronics ; Nanotechnology ; Photoluminescence ; Chemistry ; Optics ; Physical chemistry ; Physics ; Composite material ; Fluorescence Silicon Nanostructures and Photoluminescence ; Quantum Dots Synthesis And Properties ; Nanowire Synthesis and Applications