jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Gabriela Grzybek | Magdalena Greluk | Piotr Patulski | Paweł Stelmachowski | Karolina A. Tarach | Grzegorz Słowik | Marek Rotko | Susana Valencia | Fernando Rey | Kinga Góra‐Marek
Source: Chemical Engineering Journal (article, 2023-05-09)
Field: Materials Science — Materials Chemistry

Adjustment of the ZSM-5 zeolite support towards the efficient hydrogen production by ethanol steam reforming on cobalt catalysts The world is on track for replacing fossil fuels with alternative energy carriers. In the face of the ongoing global energy transformation, the focus is on hydrogen. Its production in the ethanol steam reforming (ESR) process with the use of a substrate from bio-sources deserves special attention. The ESR process requires a catalyst, which should be selective and resistant to the deactivation processes. We have taken a challenge to develop the cobalt catalyst based on the ZSM-5 zeolite support. We synthesized a series of catalysts based on zeolite with increasing Si/Al ratios (32, 750, ∞ that is Al-free zeolite) and different zeolite morphology. The substantial difference in their performance we discussed based on the multifaceted physicochemical characterization and unique operando UV–Vis and FT-IR spectroscopy studies in the ESR conditions. We have checked the effect of potassium introduction to the Co|ZSM-5 catalyst. The increase in ethanol conversion and decrease in selectivity to undesired C2H4 product with the decrease of the Al content, and further competitive activity and stability of the Al-free catalyst we discussed in terms of the zeolite acidity and its impact on the cobalt phase oxidation state. The advantage of nanometric zeolite over the micrometric one, we attributed to much better dispersion of cobalt active phase over its surface. Thus, the adjustment of zeolite support properties allows us to get the extraordinary ESR catalyst. Our results overthrow the existing paradigm of low activity and stability of zeolite-based ESR catalysts, opening the way to the development of competitive catalysts that give real hope for implementation. Zeolite ; Catalysis ; Cobalt ; Steam reforming ; Chemical engineering ; Selectivity ; Hydrogen production ; Materials science ; Fischer–Tropsch process ; Hydrogen ; Chemistry ; Dispersion (optics) ; Inorganic chemistry ; Substrate (aquarium) ; Organic chemistry Catalytic Processes in Materials Science ; Catalysts for Methane Reforming ; Electrocatalysts for Energy Conversion
Authors: Changbao Gong | Denghao Wang | Huimin Zhao
Source: Small (article, 2023-08-23)
Field: Materials Science — Materials Chemistry

Biomimetic Metal‐Pyrimidine Nanoflowers: Enzyme Immobilization Platforms with Boosted Activity For the enzyme immobilization platform, enhancing enzyme activity retention while improving enzyme stability remains a challenge for sensitive sensing analysis. Herein, an in situ biomimetic immobilized enzyme carrier (metal-pyrimidine nanoflowers, MPNFs) synthesized by the coordination of DNA base derivative (2-aminopyrimidine) with Zn<sup>2+</sup> in the aqueous phase at room temperature is developed. The biocompatibility of 2-aminopyrimidine and the hydrophilicity and green synthetic conditions of MPNFs allows the immobilized enzymes to retain above 91.2% catalytic activity. On this basis, a cascade catalytic platform is constructed by simultaneously immobilizing acetylcholinesterase (AChE), choline oxidase (CHO), and horseradish peroxidase (HRP) in MPNFs (AChE/CHO/HRP@MPNFs) for organophosphorus pesticides (OPs) colorimetric biosensing detection. The assay could specifically detect parathion-methyl within 13 min with a wider linear range (0.1-1000.0 nm) and a lower limit of detection (LOD) (0.032 nm). The remarkable stability of the immobilized enzymes is also achieved under harsh environments, room temperature storage, and recycling. Furthermore, a portable and cost-effective biosensing platform is developed by integrating AChE/CHO/HRP@MPNFs with a smartphone-assisted paper device for the on-site detection of OPs. Overall, the high catalytic activity retention and the enhanced detection performance demonstrate that MPNF is a robust carrier in enzyme immobilization and holds great promise in biosensing and other field applications. Biomimetic synthesis ; Nanotechnology ; Metal ; Immobilized enzyme ; Pyrimidine ; Materials science ; Enzyme ; Combinatorial chemistry ; Chemistry ; Chemical engineering ; Organic chemistry ; Biochemistry ; Engineering Advanced Nanomaterials in Catalysis ; Enzyme Catalysis and Immobilization ; Electrochemical sensors and biosensors
Authors: Gerardo Salinas | Cara Lozon | Alexander Kuhn
Source: Current Opinion in Electrochemistry (article, 2023-01-31)
Field: Chemistry — Physical and Theoretical Chemistry

Unconventional applications of the magnetohydrodynamic effect in electrochemical systems Magnetohydrodynamic drive ; Magnetohydrodynamics ; Electromagnetism ; Lorentz force ; Convection ; Mechanics ; Physics ; Electrochemistry ; Magnetic field ; Theoretical physics ; Classical mechanics ; Electrode Electrostatics and Colloid Interactions ; Nanopore and Nanochannel Transport Studies ; Advanced Thermodynamics and Statistical Mechanics
Authors: Jeahoo Kwon | Alessandro Ruda | Hugo F. Azurmendi | Jasmin Zarb | Marcos D. Battistel | Liang‐Sheng Liao | Ari Asnani | France‐Isabelle Auzanneau | Göran Widmalm | Darón I. Freedberg
Source: Journal of the American Chemical Society (article, 2023-04-26)
Field: Chemistry — Organic Chemistry

Glycan Stability and Flexibility: Thermodynamic and Kinetic Characterization of Nonconventional Hydrogen Bonding in Lewis Antigens We provide evidence for CH-based nonconventional hydrogen bonds (H-bonds) for 10 Lewis antigens and two of their rhamnose analogues. We also characterize the thermodynamics and kinetics of the H-bonds in these molecules and present a plausible explanation for the presence of nonconventional H-bonds in Lewis antigens. Using an alternative method to simultaneously fit a series of temperature-dependent fast exchange nuclear magnetic resonance (NMR) spectra, we determined that the H-bonded conformation is favored by ∼1 kcal/mol over the non-H-bonded conformation. Additionally, a comparison of temperature-dependent <sup>13</sup>C linewidths in various Lewis antigens and the two rhamnose analogues reveals H-bonds between the carbonyl oxygen of the <i>N</i>-acetyl group of <i>N</i>-acetylglucosamine and the OH2 group of galactose/fucose. The data presented herein provide insight into the contribution of nonconventional H-bonding to molecular structure and could therefore be used for the rational design of therapeutics. Chemistry ; Hydrogen bond ; Lewis acids and bases ; Molecule ; Rhamnose ; Catalysis ; Computational chemistry ; Stereochemistry ; Crystallography ; Organic chemistry ; Galactose Carbohydrate Chemistry and Synthesis ; Glycosylation and Glycoproteins Research ; Enzyme Structure and Function
Authors: Monika Sharma | Pulickel M. Ajayan | Pritam Deb
Source: Advanced Materials Interfaces (article, 2023-03-04)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Quantum Energy Storage in 2D Heterointerfaces Abstract To address the global energy and environmental crisis, advanced energy storage systems with their superior electrochemical performances have been growing exponentially. The electrochemical properties of the selected electrode materials have a direct impact on the performance of these energy storage technologies. 2D structures are considered promising materials for energy storage systems because of their unique and outstanding electrochemical characteristics. Therefore, hybridization of 2D nanosheets with other low‐dimensional materials can improve storage capacity by modulating and exploiting the synergy between the same. This comprehensive review highlights energy storage devices, their mechanisms, and key problems, with a focus on electrodes made of new generation 2D hybrids. Following that, the strategies that enable face‐to‐point, face‐to‐line, and face‐to‐face heterointerfaces are discussed in details. In addition, a design approach is provided for synergistically coupling 2D with other quantum materials for designing efficient and long‐lasting storage systems. It is anticipated that this review article will serve as helpful motivation for developing excellent energy storage devices with improved electrochemical capability. Energy storage ; Materials science ; Nanotechnology ; Electrochemical energy storage ; Computer data storage ; Electrochemical energy conversion ; Face (sociological concept) ; Computer science ; Electrochemistry ; Electrode ; Supercapacitor ; Computer hardware Supercapacitor Materials and Fabrication ; Conducting polymers and applications ; Advancements in Battery Materials
Authors: Sanaz C. Habibi | Gabe Nagy
Source: Analytical Chemistry (article, 2023-05-10)
Field: Chemistry — Spectroscopy

General Method to Obtain Collision Cross-Section Values in Multipass High-Resolution Cyclic Ion Mobility Separations In recent years, ion mobility spectrometry-mass spectrometry (IMS-MS) has advanced the field of omics-based research, especially with the development of high-resolution platforms; however, these separations have generally been qualitative in nature. The rotationally averaged ion neutral collision cross section (CCS) is one of the only quantitative metrics available for aiding in characterizing biomolecules in IMS-MS. However, determining the CCS of an ion for multipass IMS systems, such as in cyclic ion mobility-mass spectrometry (cIMS-MS) and structures for lossless ion manipulations, has been challenging due to the lack of methods available for calculating CCS when more than a single pass is required for separation as well as the laborious nature of requiring calibrants and unknown compounds to be subjected to identical number of passes, which may not be possible in certain instances because of peak splitting, high levels of diffusion, etc. Herein, we present a general method that uses average ion velocities for calculating CCS values in cIMS-MS-based separations. Initially, we developed calibration curves using common CCS calibrants [i.e., tetra-alkylammonium salts, polyalanine, and hexakis(fluoroalkoxy)phosphazines] at different traveling wave (TW) conditions and the calculated cIMS CCS values were within ∼1% error or less compared to previously established drift tube IMS CCS measurements. Since it has been established that glycans can split into their α/β anomers, we utilized this method for two glycan species, 2α-mannobiose and melibiose. Both glycans were analyzed at the same TW conditions as the calibrants, and we observed anomer splitting at pathlengths of 20 m for 2α-mannobiose and 40 m for melibiose and thus assigned two unique CCS values for each glycan, which is the first time this has ever been done. We have demonstrated that the use of average ion velocities is a robust approach for obtaining CCS values with good agreement to CCS measurements from the previous literature and anticipate that this methodology can be applied to any IMS-MS platform that utilizes multipass separations. Our future work aims to incorporate this methodology for the development of a high-resolution CCS database to aid in the characterization of human milk oligosaccharides. Ion-mobility spectrometry ; Chemistry ; Mass spectrometry ; Ion ; Analytical Chemistry (journal) ; Resolution (logic) ; Collision ; Drift tube ; Ion-mobility spectrometry–mass spectrometry ; Chromatography ; Tandem mass spectrometry ; Selected reaction monitoring Mass Spectrometry Techniques and Applications ; Analytical Chemistry and Chromatography ; Metabolomics and Mass Spectrometry Studies
Authors: Wei Deng | Shan‐Nan Du | Ze‐Yu Ruan | Xiao‐Jun Zhao | Yan‐Cong Chen | Jun‐Liang Liu | Ming‐Liang Tong
Source: Aggregate (article, 2023-10-09)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Aggregation‐induced suppression of quantum tunneling by manipulating intermolecular arrangements of magnetic dipoles Abstract The relaxation time under zero field reflects the memory retention capabilities of single‐molecule magnets (SMMs) when used as storage devices. Intermolecular magnetic dipole interaction is ubiquitous in aggregates of magnetic molecules and can greatly influence relaxation times. However, such interaction is often considered harmful and challenging to manipulate in molecular solids, especially for high‐performance lanthanide single‐ion magnets (SIMs). By an elaborately designed combination of ion pairing and hydrogen bonding, we have synthesized two pseudo‐ D 5 h SIMs with supramolecular arrangements of magnetic dipoles in staggered and side‐by‐side patterns, the latter of which exhibits a 10 4 ‐fold slower zero‐field relaxation time at 2 K. Intriguingly, the side‐by‐side complex exhibits a significantly accelerated magnetic relaxation upon diamagnetic dilution, contrary to the general trend observed in the staggered complex. This strongly reveals the presence of aggregation‐induced suppression of quantum tunneling in a side‐by‐side arrangement, which has not been observed in mononuclear SMMs. By leveraging ion‐pairing aggregation and converting to a side‐by‐side pattern, this study successfully demonstrates an approach to transform a harmful intermolecular dipole interaction into a beneficial one, achieving a τ QTM of 980 s ranking among the best‐performance SMMs. Diamagnetism ; Intermolecular force ; Chemical physics ; Dipole ; Relaxation (psychology) ; Pairing ; Chemistry ; Supramolecular chemistry ; Quantum tunnelling ; Molecule ; Condensed matter physics ; Nanotechnology ; Materials science ; Magnetic field ; Physics ; Quantum mechanics Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Electron Spin Resonance Studies
Authors: Daniela Silva | Nathalie Barroca | Susana C. Pinto | Ângela Semitela | Bárbara M. de Sousa | Patrícia A.D. Martins | Luís Nero | Iratxe Madarieta | Nerea García‐Urkía | Francisco-Javier Fernández-San-Argimiro | Andrea García‐Lizarribar | Olatz Murua | Beatriz Olalde | Igor Bdikin | Sandra I. Vieira | Paula A. A. P. Marques
Source: Chemical Engineering Journal (article, 2023-07-22)
Field: Materials Science — Biomaterials

Decellularized extracellular matrix-based 3D nanofibrous scaffolds functionalized with polydopamine-reduced graphene oxide for neural tissue engineering One of the exciting prospects of using decellularized extracellular matrices (ECM) lies in their biochemical profile of preserved components, many of which are regeneration-permissive. Herein, a decellularized ECM from adipose tissue (adECM) was explored to design a scaffolding strategy for the challenging repair of the neural tissue. Targeting the recreation of the nano-scaled architecture of native ECM, adECM was first processed into nanofibers by electrospinning to produce bidimensional platforms. These were further shaped into three-dimensional (3D) nanofibrous constructs by gas foaming. The conversion into a 3D microenvironment of nanofibrous walls was assisted by blending the adECM with lactide-caprolactone copolymers, wherein tuning the adECM/copolymer ratio along with the amount of caprolactone in the copolymer led to modulating the mechanical properties towards soft, yet structurally stable, 3D constructs. In view of boosting their performance to guide neural stem cell fate, adECM-based platforms were doped with a bioinspired surface modification relying on polydopamine-functionalized reduced graphene oxide (PDA-rGO). These adECM-based 3D constructs revealed a permissive microenvironment for neural stem cells (NSCs) to adhere, grow, and migrate throughout the microporosity, owing to the synergy between the unique biochemical features of the adECM and the nanofibrous architecture. NSC responded differently depending on the adECM-based architecture–nanofibrous bidimensional, or 3D design. The 3D spatial arrangement of the nanofibers – induced by the gas foaming – exhibited a remarkable effect on NSCs’ phenotype determination and neurite formation, thereby reinforcing the critical importance of engineering scaffolds with multiple length-scale architecture. Furthermore, PDA-rGO promoted the differentiation of NSC towards the neuronal lineage. Specifically in 3D, it significantly increases the levels of Tuj1 and MAP2 a/b isoforms, confirming its effectiveness in boosting neuronal differentiation and neuritogenesis. Decellularization ; Neural tissue engineering ; Nanofiber ; Extracellular matrix ; Tissue engineering ; Materials science ; Nanotechnology ; Scaffold ; Electrospinning ; Surface modification ; Biomedical engineering ; Chemistry ; Polymer ; Composite material ; Biochemistry Electrospun Nanofibers in Biomedical Applications ; Tissue Engineering and Regenerative Medicine ; Graphene and Nanomaterials Applications
Authors: Johanna Kliche | Dimitriya H. Garvanska | Leandro Simonetti | Dilip C. Badgujar | Doreen Dobritzsch | Jakob Nilsson | Norman E. Davey | Ylva Ivarsson
Source: Molecular Systems Biology (article, 2023-05-23)
Field: Materials Science — Materials Chemistry

Large‐scale phosphomimetic screening identifies phospho‐modulated motif‐based protein interactions Phosphorylation is a ubiquitous post-translation modification that regulates protein function by promoting, inhibiting or modulating protein-protein interactions. Hundreds of thousands of phosphosites have been identified but the vast majority have not been functionally characterised and it remains a challenge to decipher phosphorylation events modulating interactions. We generated a phosphomimetic proteomic peptide-phage display library to screen for phosphosites that modulate short linear motif-based interactions. The peptidome covers ~13,500 phospho-serine/threonine sites found in the intrinsically disordered regions of the human proteome. Each phosphosite is represented as wild-type and phosphomimetic variant. We screened 71 protein domains to identify 248 phosphosites that modulate motif-mediated interactions. Affinity measurements confirmed the phospho-modulation of 14 out of 18 tested interactions. We performed a detailed follow-up on a phospho-dependent interaction between clathrin and the mitotic spindle protein hepatoma-upregulated protein (HURP), demonstrating the essentiality of the phospho-dependency to the mitotic function of HURP. Structural characterisation of the clathrin-HURP complex elucidated the molecular basis for the phospho-dependency. Our work showcases the power of phosphomimetic ProP-PD to discover novel phospho-modulated interactions required for cellular function. Biology ; Motif (music) ; Computational biology ; Protein–protein interaction ; Cell biology ; Genetics ; Physics Enzyme Structure and Function ; Bioinformatics and Genomic Networks ; Protein Structure and Dynamics
Authors: Wenjie Shang | Minxiang Zeng | A. N. M. Tanvir | Ke Wang | Mortaza Saeidi‐Javash | Alexander W. Dowling | Tengfei Luo | Yanliang Zhang
Source: Advanced Materials (article, 2023-07-26)
Field: Materials Science — Materials Chemistry

Hybrid Data‐Driven Discovery of High‐Performance Silver Selenide‐Based Thermoelectric Composites Optimizing material compositions often enhances thermoelectric performances. However, the large selection of possible base elements and dopants results in a vast composition design space that is too large to systematically search using solely domain knowledge. To address this challenge, a hybrid data-driven strategy that integrates Bayesian optimization (BO) and Gaussian process regression (GPR) is proposed to optimize the composition of five elements (Ag, Se, S, Cu, and Te) in AgSe-based thermoelectric materials. Data is collected from the literature to provide prior knowledge for the initial GPR model, which is updated by actively collected experimental data during the iteration between BO and experiments. Within seven iterations, the optimized AgSe-based materials prepared using a simple high-throughput ink mixing and blade coating method deliver a high power factor of 2100 µW m<sup>-1</sup> K<sup>-2</sup> , which is a 75% improvement from the baseline composite (nominal composition of Ag<sub>2</sub> Se<sub>1</sub> ). The success of this study provides opportunities to generalize the demonstrated active machine learning technique to accelerate the development and optimization of a wide range of material systems with reduced experimental trials. Materials science ; Bayesian optimization ; Gaussian process ; Thermoelectric effect ; Process engineering ; Computer science ; Gaussian ; Machine learning Advanced Thermoelectric Materials and Devices ; Machine Learning in Materials Science ; Chalcogenide Semiconductor Thin Films
Authors: Kyuichi Yasui
Source: Molecules (review, 2023-05-19)
Field: Materials Science — Materials Chemistry

The Reducing Agents in Sonochemical Reactions without Any Additives It has been experimentally reported that not only oxidation reactions but also reduction reactions occur in aqueous solutions under ultrasound without any additives. According to the numerical simulations of chemical reactions inside an air or argon bubble in water without any additives under ultrasound, reducing agents produced from the bubbles are H, H2, HO2 (which becomes superoxide anion (O2-) in liquid water), NO, and HNO2 (which becomes NO2- in liquid water). In addition, H2O2 sometimes works as a reducing agent. As the reduction potentials of H and H2 (in strongly alkaline solutions for H2) are higher than those of RCHOH radicals, which are usually used to reduce metal ions, H and H2 generated from cavitation bubbles are expected to reduce metal ions to produce metal nanoparticles (in strongly alkaline solutions for H2 to work). It is possible that the superoxide anion (O2-) also plays some role in the sonochemical reduction of some solutes. In strongly alkaline solutions, hydrated electrons (e-aq) formed from H atoms in liquid water may play an important role in the sonochemical reduction of solutes because the reduction potential is extremely high. The influence of ultrasonic frequency on the amount of H atoms produced from a cavitation bubble is also discussed. Chemistry ; Reducing agent ; Cavitation ; Aqueous solution ; Sonochemistry ; Ion ; Radical ; Solvated electron ; Bubble ; Metal ions in aqueous solution ; Superoxide ; Chemical reaction ; Metal ; Inorganic chemistry ; Redox ; Photochemistry ; Radiolysis ; Organic chemistry ; Thermodynamics Ultrasound and Cavitation Phenomena ; Ultrasound and Hyperthermia Applications ; Hydrogen's biological and therapeutic effects