jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Hanna Türk | Xuan Quy Tran | Peter König | Adnan Hammud | Vaibhav Vibhu | Franz Schmidt | Dirk Berger | Sören Selve | Vladimir Roddatis | Daniel Abou‐Ras | Frank Girgsdies | Yu‐Te Chan | Thomas Götsch | Hebatallah Ali | Izaak C. Vinke | L.G.J. de Haart | Michael Lehmann | Axel Knop‐Gericke | Karsten Reuter | Rüdiger‐A. Eichel | Christoph Scheurer | Thomas Lunkenbein
Source: Advanced Energy Materials (article, 2024-12-31)
Field: Materials Science — Materials Chemistry

Boon and Bane of Local Solid State Chemistry on the Performance of LSM‐Based Solid Oxide Electrolysis Cells Abstract High‐temperature solid oxide cells are highly efficient energy converters. However, their lifetime is limited by rapid deactivation. Little is known about the local, atomic scale transformation that drive this degradation. Here, reaction‐induced changes are unraveled at the atomic scale of a solid oxide electrolysis cell (SOEC) operated for 550 h by combining high‐resolution scanning transmission electron microscopy with first‐principles and force‐field‐based atomistic simulations. We focus on the structural evolution of lanthanum strontium manganite (LSM)/yttria‐stabilized zirconia (YSZ) regions and the corresponding solid–solid interface. It is found that the strong inter‐diffusion of cations leads to the additional formation and growth of a multitude of localized structures such as a solid solution of La/Mn, nano‐domains of secondary structures or antisite defects in the YSZ, as well as a mixed ion and electron conduction region in the LSM and complexion. These local structures can be likewise beneficial or detrimental to the performance, by either increasing the catalytically active area or by limiting the supply of reactants. The work provides unprecedented atomistic insights into the influence of local solid‐state chemistry on the functioning of SOECs and deepens the understanding of the degradation mechanism in SOECs, paving the way towards nanoscopic rational interface design for more efficient and durable cells. Materials science ; Solid-state ; Oxide ; Electrolysis ; Chemical engineering ; Nanotechnology ; Engineering physics ; Metallurgy ; Physical chemistry ; Chemistry ; Engineering ; Electrode Advancements in Solid Oxide Fuel Cells ; Chemical Looping and Thermochemical Processes ; Catalysis and Oxidation Reactions
Authors: Christopher D. Williams | Jas Kalayan | Neil A. Burton | Richard A. Bryce
Source: Chemical Science (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Stable and accurate atomistic simulations of flexible molecules using conformationally generalisable machine learned potentials Computational simulation methods based on machine learned potentials (MLPs) promise to revolutionise shape prediction of flexible molecules in solution, but their widespread adoption has been limited by the way in which training data is generated. Here, we present an approach which allows the key conformational degrees of freedom to be properly represented in reference molecular datasets. MLPs trained on these datasets using a global descriptor scheme are generalisable in conformational space, providing quantum chemical accuracy for all conformers. These MLPs are capable of propagating long, stable molecular dynamics trajectories, an attribute that has remained a challenge. We deploy the MLPs in obtaining converged conformational free energy surfaces for flexible molecules <i>via</i> well-tempered metadynamics simulations; this approach provides a hitherto inaccessible route to accurately computing the structural, dynamical and thermodynamical properties of a wide variety of flexible molecular systems. It is further demonstrated that MLPs must be trained on reference datasets with complete coverage of conformational space, including in barrier regions, to achieve stable molecular dynamics trajectories. Molecule ; Key (lock) ; Molecular dynamics ; Stability (learning theory) ; Conformational isomerism ; Computer science ; Chemical physics ; Computational chemistry ; Biological system ; Nanotechnology ; Materials science ; Chemistry ; Machine learning ; Biology Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Protein Structure and Dynamics
Authors: Kehinde Shola Obayomi | Sie Yon Lau | Zongli Xie | Stephen Gray | Jianhua Zhang
Source: Nanomaterials (article, 2024-07-22)
Field: Chemistry — Organic Chemistry

In-Situ Hydrothermal Fabrication of ZnO-Loaded GAC Nanocomposite for Efficient Rhodamine B Dye Removal via Synergistic Photocatalytic and Adsorptive Performance In this work, zinc oxide (ZnO)/granular activated carbon (GAC) composites at different ZnO concentrations (0.25M-ZnO@GAC, 0.5M-ZnO@GAC, and 0.75M-ZnO@GAC) were prepared by an in-situ hydrothermal method and demonstrated synergistic photocatalytic degradation and adsorption of rhodamine B (RhB). The thermal stability, morphological structure, elemental composition, crystallographic structure, and textural properties of developed catalysts were characterized by thermal gravimetric analysis (TGA/DTG), scanning electron microscopy equipped with energy dispersive-x-ray (SEM-EDS), X-ray diffraction (XRD), and Brunauer-Emmett-Teller (BET) analysis. The successful loading of ZnO onto GAC was confirmed by SEM-EDS and XRD analysis. The BET surface areas of GAC, 0.25M-ZnO@GAC, 0.5M-ZnO@GAC, and 0.75M-ZnO@GAC were 474 m<sup>2</sup>/g, 450 m<sup>2</sup>/g, 453 m<sup>2</sup>/g, and 421 m<sup>2</sup>/g, respectively. The decrease in GAC could be attributed to the successful loading of ZnO on the GAC surface. Notably, 0.5M-ZnO@GAC exhibited the best photocatalytic degradation efficiency of 82% and 97% under UV-A and UV-C light over 120 min, attributed to improved crystallinity and visible light absorption. The photocatalytic degradation parameters revealed that lowering the RhB concentration and raising the catalyst dosage and pH beyond the point of zero charge (PZC) would favor the RhB degradation. Photocatalytic reusability was demonstrated over five cycles. Scavenger tests revealed that the hydroxyl radicals (<sup>•</sup>OH), superoxide radicals (O<sub>2</sub><sup>-•</sup>), and photoinduced hole (h<sup>+</sup>) radicals play a major role during the RhB degradation process. Based on the TOC results, the RhB mineralization efficiency of 79.1% was achieved by 0.5M-ZnO@GAC. Additionally, GAC exhibited a strong adsorptive performance towards RhB, with adsorption capacity and the RhB removal of 487.1 mg/g and 99.5% achieved within 90 min of equilibrium time. The adsorption characteristics were best described by pseudo-second-order kinetics, suggesting chemical adsorption. This research offers a new strategy for the development of effective photocatalyst materials with potential for wider wastewater treatment applications. Rhodamine B ; Photocatalysis ; Nanocomposite ; Hydrothermal circulation ; In situ ; Materials science ; Fabrication ; Chemical engineering ; Nanotechnology ; Chemistry ; Catalysis ; Organic chemistry Nanomaterials for catalytic reactions ; Advanced Photocatalysis Techniques ; Advanced Nanomaterials in Catalysis
Authors: Wenhe Yu | Xiaowen Wu | Ruiyu Mi | Huachao Zai | Minghao Fang | Xin Min | Yangai Liu | Zhaohui Huang
Source: Journal of the American Ceramic Society (article, 2024-04-03)
Field: Chemistry — Inorganic Chemistry

Synthesis of ZSM‐5 zeolite from fly ash by one‐pot hydrothermal method for methylene blue removal Abstract Using fly ash to synthesize zeolite molecular sieves can improve the reuse value of coal fly ash resources, reduce the synthesis cost of the zeolites, and protect the ecology. A novel approach was proposed to prepare zeolite socony mobil‐5 (ZSM‐5) zeolite via one‐pot hydrothermal synthesis. The mesoporous ZSM‐5 synthesized by adjusting the molar ratio of chemical reagents has higher crystallinity, larger specific surface area, and more adsorption sites. An analysis of methylene blue (MB) adsorption on mesoporous ZSM‐5 was conducted at many different adsorption parameters, including solution concentration, temperature, and duration of adsorption. The Langmuir model can objectively describe the adsorption behavior of MB on ZSM‐5, and the adsorption characteristics of MB on ZSM‐5 are better described by the pseudo‐second‐order kinetic model. The thermodynamic model provides the adsorption behavior as an endothermic reaction. Zeolite ; Adsorption ; Fly ash ; Endothermic process ; Chemical engineering ; Methylene blue ; Molecular sieve ; Mesoporous material ; ZSM-5 ; Langmuir adsorption model ; Hydrothermal circulation ; Reagent ; Materials science ; Crystallinity ; Chemistry ; Organic chemistry ; Catalysis ; Photocatalysis Zeolite Catalysis and Synthesis ; Adsorption and biosorption for pollutant removal ; Clay minerals and soil interactions
Authors: Ilia Kochetygov | Luca Maggiulli | Marco Ranocchiari | Davide Ferri
Source: Chemistry of Materials (article, 2024-07-13)
Field: Chemistry — Inorganic Chemistry

The Mechanism of Rapid and Green Metal–Organic Framework Synthesis by <i>In Situ</i> Spectroscopy and Diffraction Room-temperature aqueous synthesis provides facile access to metal–organic frameworks (MOFs) through green routes, avoiding the use of toxic solvents at high temperatures that are typical for common solvothermal MOF synthesis routes. Nevertheless, mechanisms of green aqueous MOF syntheses remain unexplored, hindering their further development. In this work, we for the first time report a comprehensive investigation of the synthesis of a MOF, Zn-MOF-74 (also known as CPO-27-Zn), in aqueous phase at room temperature. Using a unique combination of in situ infrared spectroscopy (IR) and high-energy X-ray diffraction (XRD), we reveal mechanistic insights into the fast synthesis (2–10 min) of Zn-MOF-74 from different sources, zinc acetate, and zinc perchlorate, at six different temperatures from 5 to 40 °C. A 5-fold acceleration was observed when using the noncoordinating perchlorate ion, making it an alternative precursor to decrease synthesis time. Furthermore, a correlation between IR and XRD data was established, allowing to monitor nucleation and growth processes individually with both techniques. Last, the particle size and shape distribution was linked to the differences in mechanistic kinetic parameters, allowing for their control by the choice of synthesis temperature and precursors. Nucleation ; Aqueous solution ; Zinc nitrate ; Zinc ; Perchlorate ; In situ ; Materials science ; Metal-organic framework ; Infrared spectroscopy ; Metal ; Spectroscopy ; Chemistry ; Chemical engineering ; Ion ; Physical chemistry ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; X-ray Diffraction in Crystallography
Authors: Monika Gešvandtnerová | Pascal Raybaud | Céline Chizallet | Tomáš Bučko
Source: ACS Catalysis (article, 2024-04-29)
Field: Chemistry — Inorganic Chemistry

Importance of Dynamic Effects in Isobutanol to Linear Butene Conversion Catalyzed by Acid Zeolites Assessed by AIMD Dehydration of alcohols into alkenes is a key reaction for the production of fuels and chemicals from biomass. However, the mechanism of these reactions is highly questionable, hindering the rational optimization of efficient catalysts. In the present work, the formation of linear butenes starting from isobutanol catalyzed by proton-exchanged zeolites is unraveled by ab initio molecular dynamics (AIMD). Comparison with static calculations done for a gas phase reaction catalyzed by a proton and for the prototypical chabazite zeolite framework shows that AIMD estimations of the free energy barriers are significantly different from the static ones. Moreover, a common transition state (TS) is found for two competing reactions, namely, the isomerization of isobutanol into butan-2-ol (the dehydration of the latter yielding linear butenes) and the synchronous dehydration and isomerization of isobutanol into products related to linear butenes in a single step. The existence of a post-TS bifurcation prevents a traditional estimation of rates by transition state theory. To circumvent this problem, we quantify relative transmission coefficients using the Bennett–Chandler theory, which shows a clear tendency for decrease of relative frequency for isobutanol isomerization and increase of that for synchronous dehydration and isomerization when switching from 100 to 500 K. This work represents a step forward for the accurate determination of rates for key reactions in alcohol dehydration reactions. Isomerization ; Isobutanol ; Chemistry ; Catalysis ; Dehydration ; Dehydration reaction ; Photochemistry ; Computational chemistry ; Organic chemistry ; Alcohol Zeolite Catalysis and Synthesis ; Catalysis for Biomass Conversion ; Advanced Chemical Physics Studies
Authors: Xin Cao | Tianyu Liu | Xianping Wang | Yueting Yu | Yang‐Guang Li | Lu Zhang
Source: Sensors (review, 2024-10-14)
Field: Materials Science — Materials Chemistry

Recent Advances in Nanozyme-Based Sensing Technology for Antioxidant Detection Antioxidants are substances that have the ability to resist or delay oxidative damage. Antioxidants can be used not only for the diagnosis and prevention of vascular diseases, but also for food preservation and industrial production. However, due to the excessive use of antioxidants, it can cause environmental pollution and endanger human health. It can be seen that the development of antioxidant detection technology is important for environment/health maintenance. It is found that traditional detection methods, including high performance liquid chromatography, gas chromatography, etc., have shortcomings such as cumbersome operation and high cost. In contrast, the nanozyme-based detection method features advantages of low cost, simple operation, and rapidity, which has been widely used in the detection of various substances such as glucose and antioxidants. This article focuses on the latest research progress of nanozymes for antioxidant detection. Nanozymes for antioxidant detection are classified according to enzyme-like types. Different types of nanozyme-based sensing strategies and detection devices are summarized. Based on the summary and analysis, one can find that the development of commercial nanozyme-based devices for the practical detection of antioxidants is still challenging. Some emerging technologies (such as artificial intelligence) should be fully utilized to improve the detection sensitivity and accuracy. This article aims to emphasize the application prospects of nanozymes in antioxidant detection and to provide new ideas and inspiration for the development of detection methods. Biochemical engineering ; Computer science ; Risk analysis (engineering) ; Human health ; Environmental pollution ; Environmental science ; Engineering ; Medicine Advanced Nanomaterials in Catalysis ; Electrochemical sensors and biosensors ; Advanced biosensing and bioanalysis techniques
Authors: Nour Alhuda Alaghawani | Hala Alkhatib | Layla Elmancy | Anis Daou
Source: Gels (review, 2024-10-17)
Field: Chemistry — Spectroscopy

Harmonizing Innovations: An In-Depth Comparative Review on the Formulation, Applications, and Future Perspectives of Aerogels and Hydrogels in Pharmaceutical Sciences Gels, specifically hydrogels and aerogels, have emerged as versatile materials with profound implications in pharmaceutical sciences. This comprehensive review looks into detail at hydrogels and aerogels, providing a general introduction to gels as a foundation. The paper is then divided into distinct sections for hydrogels and aerogels, each delving into their unique formulations, advantages, disadvantages, and applications. In the realm of hydrogels, we scrutinize the intricacies of formulation, highlighting the versatile advantages they offer. Conversely, potential limitations are explored, paving the way for a detailed discussion on their applications, with a specific focus on their role in antimicrobial applications. Shifting focus to aerogels, a thorough overview is presented, followed by a detailed explanation of the complex formulation process involving sol-gel chemistry; aging; solvent exchange; and drying techniques, including freeze drying, supercritical drying, and ambient-pressure drying (APD). The intricacies of drug loading and release from aerogels are addressed, providing insights into their pharmaceutical potential. The advantages and disadvantages of aerogels are examined, accompanied by an exploration of their applications, with a specific emphasis on antimicrobial uses. The review culminates in a comparative analysis, juxtaposing the advantages and disadvantages of hydrogels and aerogels. Furthermore, the current research and development trends in the applications of these gels in pharmaceutical sciences are discussed, providing a holistic view of their potential and impact. This review serves as a comprehensive guide for researchers, practitioners, and enthusiasts, seeking a deeper understanding of the distinctive attributes and applications of hydrogels and aerogels in the ever-evolving research concerning pharmaceutical sciences. Self-healing hydrogels ; Nanotechnology ; Supercritical drying ; Computer science ; Materials science ; Aerogel Aerogels and thermal insulation ; Hydrogels: synthesis, properties, applications ; Microencapsulation and Drying Processes
Authors: Tomasz K. Piskorz | Laura Perez‐Chirinos | Baofu Qiao | Ivan R. Sasselli
Source: ACS Omega (review, 2024-07-08)
Field: Materials Science — Biomaterials

Tips and Tricks in the Modeling of Supramolecular Peptide Assemblies Supramolecular peptide assemblies (SPAs) hold promise as materials for nanotechnology and biomedicine. Although their investigation often entails adapting experimental techniques from their protein counterparts, SPAs are fundamentally distinct from proteins, posing unique challenges for their study. Computational methods have emerged as indispensable tools for gaining deeper insights into SPA structures at the molecular level, surpassing the limitations of experimental techniques, and as screening tools to reduce the experimental search space. However, computational studies have grappled with issues stemming from the absence of standardized procedures and relevant crystal structures. Fundamental disparities between SPAs and protein simulations, such as the absence of experimentally validated initial structures and the importance of the simulation size, number of molecules, and concentration, have compounded these challenges. Understanding the roles of various parameters and the capabilities of different models and simulation setups remains an ongoing endeavor. In this review, we aim to provide readers with guidance on the parameters to consider when conducting SPA simulations, elucidating their potential impact on outcomes and validity. Biomedicine ; Nanotechnology ; Computer science ; Supramolecular chemistry ; Data science ; Materials science ; Chemistry ; Bioinformatics ; Biology ; Molecule Supramolecular Self-Assembly in Materials ; Chemical Synthesis and Analysis ; Protein Structure and Dynamics
Authors: A. R. Abul Kalaam | A. Berin Greeni | Micheal Arockiaraj
Source: Frontiers in Chemistry (article, 2024-09-25)
Field: Chemistry — Inorganic Chemistry

Modified reverse degree descriptors for combined topological and entropy characterizations of 2D metal organic frameworks: applications in graph energy prediction Topological descriptors are widely utilized as graph theoretical measures for evaluating the physicochemical properties of organic frameworks by examining their molecular structures. Our current research validates the usage of topological descriptors in studying frameworks such as metal-butylated hydroxytoluene, NH-substituted coronene transition metal, transition metal-phthalocyanine, and conductive metal-octa amino phthalocyanine. These metal organic frameworks are crucial in nanoscale research for their porosity, adaptability, and conductivity, making them essential for advanced materials and modern technology. In this study, we provide the topological and entropy characterizations of these frameworks by employing robust reverse degree based descriptors, which offer insightful information on structural complexities. This structural information is applied to predict the graph energy of the considered metal organic frameworks using statistical regression models. Metal-organic framework ; Materials science ; Molecular descriptor ; Quantitative structure–activity relationship ; Entropy (arrow of time) ; Computer science ; Nanotechnology ; Topology (electrical circuits) ; Mathematics ; Chemistry ; Machine learning ; Thermodynamics ; Adsorption ; Organic chemistry ; Physics Metal-Organic Frameworks: Synthesis and Applications ; Graph theory and applications ; Computational Drug Discovery Methods
Authors: Atazaz Ahsin | Aamna Qamar | S. Muthu | V. Vetrivelan | Jianwei Cao | Wensheng Bian
Source: RSC Advances (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Superalkali nature of the Si<sub>9</sub>M<sub>5</sub> (M = Li, Na, and K) Zintl clusters: a theoretical study on electronic structure and dynamic nonlinear optical properties Zintl clusters have attracted widespread attention because of their intriguing bonding and unusual physical properties. We explore the Si<sub>9</sub> and Si<sub>9</sub>M<sub>5</sub> (where M = Li, Na, and K) Zintl clusters using the density functional theory combined with other methods. The exothermic nature of the Si<sub>9</sub>M<sub>5</sub> cluster formation is disclosed, and the interactions of alkali metals with pristine Si<sub>9</sub> are shown to be noncovalent. The reduced density gradient analysis is performed, in which increased van der Waals interactions are observed with the enlargement of the size of alkali metals. The influence of the implicit solvent model is considered, where the hyperpolarizability (<i>β</i><sub>o</sub>) in the solvent is found to be about 83 times larger than that in the gas phase for Si<sub>9</sub>K<sub>5</sub>. The frequency-dependent nonlinear optical (NLO) response for the dc-Kerr effect is observed up to 1.3 × 10<sup>11</sup> au, indicating an excellent change in refractive index by an externally applied electric field. In addition, natural bonding orbitals obtained from the second-order perturbation analysis show the charge transfer with the donor-acceptor orbitals. Electron localization function and localized orbital locator analyses are also performed to better understand the bonding electrons in designed clusters. The studied Zintl clusters demonstrate the superalkali character in addition to their remarkable optical and nonlinear optical properties. Nonlinear optical ; van der Waals force ; Electron ; Nonlinear system ; Chemistry ; Crystallography ; Atomic physics ; Chemical physics ; Materials science ; Physical chemistry ; Physics ; Molecule ; Quantum mechanics Quantum Dots Synthesis And Properties ; Molecular Junctions and Nanostructures ; Boron and Carbon Nanomaterials Research