jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ryan A. Klein | Lukas W. Bingel | Arijit Halder | Marcus Carter | Benjamin A. Trump | Eric D. Bloch | Wei Zhou | Krista S. Walton | Craig M. Brown | C. Michael McGuirk
Source: Journal of the American Chemical Society (article, 2023-09-29)
Field: Chemistry — Inorganic Chemistry

Adaptive Pore Opening to Form Tailored Adsorption Sites in a Cooperatively Flexible Framework Enables Record Inverse Propane/Propylene Separation A proposed low-energy alternative to the separation of alkanes from alkenes by energy-intensive cryogenic distillation is separation by porous adsorbents. Unfortunately, most adsorbents preferentially take up the desired, high-value major component alkene, requiring frequent regeneration. Adsorbents with inverse selectivity for the minor component alkane would enable the direct production of purified, reagent-grade alkene, greatly reducing global energy consumption. However, such materials are exceedingly rare, especially for propane/propylene separation. Here, we report that through adaptive and spontaneous pore size and shape adaptation to optimize an ensemble of weak noncovalent interactions, the structurally responsive metal-organic framework CdIF-13 (<i>sod</i>-Cd(benzimidazolate)<sub>2</sub>) exhibits inverse selectivity for propane over propylene with record-setting separation performance under industrially relevant temperature, pressure, and mixture conditions. Powder synchrotron X-ray diffraction measurements combined with first-principles calculations yield atomic-scale insight and reveal the induced fit mechanism of adsorbate-specific pore adaptation and ensemble interactions between ligands and adsorbates. Dynamic column breakthrough measurements confirm that CdIF-13 displays selectivity under mixed-component conditions of varying ratios, with a record measured selectivity factor of α ≈ 3 at 95:5 propylene:propane at 298 K and 1 bar. When sequenced with a low-cost rigid adsorbent, we demonstrated the direct purification of propylene under ambient conditions. This combined atomic-level structural characterization and performance testing firmly establishes how cooperatively flexible materials can be capable of unprecedented separation factors. Propane ; Chemistry ; Metal-organic framework ; Adsorption ; Selectivity ; Alkene ; Alkane ; Chemical engineering ; Gas separation ; Organic chemistry ; Hydrocarbon ; Catalysis Metal-Organic Frameworks: Synthesis and Applications ; Machine Learning in Materials Science ; Zeolite Catalysis and Synthesis
Authors: Waqas Ahmad | Jiang Wu | Qiandong Zhuang | Arup Neogi | Zhiming Wang
Source: Small (review, 2023-01-19)
Field: Materials Science — Materials Chemistry

Research Process on Photodetectors based on Group‐10 Transition Metal Dichalcogenides Rapidly evolving group-10 transition metal dichalcogenides (TMDCs) offer remarkable electronic, optical, and mechanical properties, making them promising candidates for advanced optoelectronic applications. Compared to most TMDCs semiconductors, group-10-TMDCs possess unique structures, narrow bandgap, and influential physical properties that motivate the development of broadband photodetectors, specifically infrared photodetectors. This review presents the latest developments in the fabrication of broadband photodetectors based on conventional 2D TMDCs. It mainly focuses on the recent developments in group-10 TMDCs from the perspective of the lattice structure and synthesis techniques. Recent progress in group-10 TMDCs and their heterostructures with different dimensionality of materials-based broadband photodetectors is provided. Moreover, this review accounts for the latest applications of group-10 TMDCs in the fields of nanoelectronics and optoelectronics. Finally, conclusions and outlooks are summarized to provide perspectives for next-generation broadband photodetectors based on group-10 TMDCs. Photodetector ; Heterojunction ; Broadband ; Materials science ; Optoelectronics ; Semiconductor ; Nanoelectronics ; Band gap ; Transition metal ; Nanotechnology ; Engineering physics ; Telecommunications ; Computer science ; Physics ; Chemistry 2D Materials and Applications ; Perovskite Materials and Applications ; Ga2O3 and related materials
Authors: Krishna H. Modi | Pratik M. Pataniya | Sohel Siraj | Parikshit Sahatiya | Vikas Patel | C.K. Sumesh
Source: Journal of Energy Storage (article, 2023-03-09)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Synergistic effect from Ni2+ ions with SnS for all solid-state type symmetric supercapacitor Supercapacitor ; Materials science ; Capacitance ; Nanocomposite ; Energy storage ; Ternary operation ; Electrochemistry ; Electrode ; Chemical engineering ; Current density ; Sulfide ; Optoelectronics ; Nanotechnology ; Power (physics) ; Computer science ; Metallurgy ; Chemistry ; Thermodynamics Supercapacitor Materials and Fabrication ; MXene and MAX Phase Materials ; Advanced battery technologies research
Authors: Qiuping Li | You Zhou
Source: Molecules (review, 2023-02-21)
Field: Materials Science — Materials Chemistry

Brief History, Preparation Method, and Biological Application of Mesoporous Silica Molecular Sieves: A Narrative Review It has been more than 30 years since the first ordered mesoporous silica molecular sieve (MCM-41) was reported, but the enthusiasm for exploiting mesoporous silica is still growing due to its superior properties, such as its controllable morphology, excellent hosting capability, easy functionalization, and good biocompatibility. In this narrative review, the brief history of the discovery of mesoporous silica and several important mesoporous silica families are summarized. The development of mesoporous silica microspheres with nanoscale dimensions, hollow mesoporous silica microspheres, and dendritic mesoporous silica nanospheres is also described. Meanwhile, common synthesis methods for traditional mesoporous silica, mesoporous silica microspheres, and hollow mesoporous silica microspheres are discussed. Then, we introduce the biological applications of mesoporous silica in fields such as drug delivery, bioimaging, and biosensing. We hope this review will help people to understand the history of the development of mesoporous silica molecular sieves and become familiar with their synthesis methods and applications in biology. Mesoporous material ; Mesoporous organosilica ; Mesoporous silica ; Molecular sieve ; Nanotechnology ; Materials science ; Biocompatibility ; Chemistry ; Organic chemistry ; Catalysis Mesoporous Materials and Catalysis ; Catalytic Processes in Materials Science ; Diatoms and Algae Research
Authors: K. Ismail | Manoharan Arun Kumar | Shanmugam Mahalingam | Junghwan Kim | Raji Atchudan
Source: Materials (review, 2023-06-19)
Field: Materials Science — Materials Chemistry

Recent Advances in Molybdenum Disulfide and Its Nanocomposites for Energy Applications: Challenges and Development Energy storage and conversion are critical components of modern energy systems, enabling the integration of renewable energy sources and the optimization of energy use. These technologies play a key role in reducing greenhouse gas emissions and promoting sustainable development. Supercapacitors play a vital role in the development of energy storage systems due to their high power density, long life cycles, high stability, low manufacturing cost, fast charging-discharging capability and eco-friendly. Molybdenum disulfide (MoS<sub>2</sub>) has emerged as a promising material for supercapacitor electrodes due to its high surface area, excellent electrical conductivity, and good stability. Its unique layered structure also allows for efficient ion transport and storage, making it a potential candidate for high-performance energy storage devices. Additionally, research efforts have focused on improving synthesis methods and developing novel device architectures to enhance the performance of MoS<sub>2</sub>-based devices. This review article on MoS<sub>2</sub> and MoS<sub>2</sub>-based nanocomposites provides a comprehensive overview of the recent advancements in the synthesis, properties, and applications of MoS<sub>2</sub> and its nanocomposites in the field of supercapacitors. This article also highlights the challenges and future directions in this rapidly growing field. Supercapacitor ; Molybdenum disulfide ; Energy storage ; Nanocomposite ; Renewable energy ; Materials science ; Nanotechnology ; Greenhouse gas ; Process engineering ; Engineering ; Power (physics) ; Electrical engineering ; Electrode ; Capacitance ; Chemistry ; Composite material MXene and MAX Phase Materials ; Supercapacitor Materials and Fabrication ; 2D Materials and Applications
Authors: Dharmjeet Madhav | Bart Buffel | Frederik Desplentere | Paula Moldenaers | Veerle Vandeginste
Source: Fuel (article, 2023-03-22)
Field: Materials Science — Biomaterials

Bio-inspired mineralization of CO2 into CaCO3: Single-step carbon capture and utilization with controlled crystallization Mineralization (soil science) ; Crystallization ; Chemistry ; Calcium carbonate ; Chemical engineering ; Triethanolamine ; Vaterite ; Carbonate ; Ammonium carbonate ; Inorganic chemistry ; Nitrogen ; Organic chemistry ; Analytical Chemistry (journal) ; Aragonite Calcium Carbonate Crystallization and Inhibition ; CO2 Sequestration and Geologic Interactions ; Paleontology and Stratigraphy of Fossils
Authors: Gen Li | Tanya K. Ronson | Roy Lavendomme | Zehuan Huang | Carles Fuertes‐Espinosa | Dawei Zhang | Jonathan R. Nitschke
Source: Chem (article, 2023-04-12)
Field: Chemistry — Organic Chemistry

Enantiopure FeII4L4 cages bind steroids stereoselectively The preparation of new enantiopure tetrahedral cages enables the inclusion of steroids with high stereoselectivities. Subtle differences in cavity structure between cage enantiomers lead to major changes in guest binding affinity and even stoichiometry. Our work thus demonstrates how control over host handedness serves as a useful means to gauge and tune the binding of information-rich guests with complex stereochemistries. It also provides insight into how natural stereoselective receptors work and has implications for designing new cage-mediated asymmetric transformations and chemical purification methods. Enantiopure drug ; Enantioselective synthesis ; Enantiomer ; Stereochemistry ; Chemistry ; Combinatorial chemistry ; Biochemistry Supramolecular Chemistry and Complexes ; Supramolecular Self-Assembly in Materials ; Molecular Sensors and Ion Detection
Authors: Shuman Xu | Ke Zheng | Cristian-Renato Boruntea | Dang‐guo Cheng | Fengqiu Chen | Guanghua Ye | Xinggui Zhou | Marc‐Olivier Coppens
Source: Chemical Society Reviews (review, 2023-01-01)
Field: Chemistry — Inorganic Chemistry

Surface barriers to mass transfer in nanoporous materials for catalysis and separations Surface barriers to mass transfer in various nanoporous materials have been increasingly identified. These past few years especially, a significant impact on catalysis and separations has come to light. Broadly speaking, there are two types of barriers: internal barriers, which affect intraparticle diffusion, and external barriers, which determine the uptake and release rates of molecules into and out of the material. Here, we review the literature on surface barriers to mass transfer in nanoporous materials and describe how the existence and influence of surface barriers has been characterized, aided by molecular simulations and experimental measurements. As this is a complex, evolving research topic, without consensus from the scientific community at the time of writing, we present various current viewpoints, not always in agreement, on the origin, nature, and function of such barriers in catalysis and separation. We also emphasize the need for considering all the elementary steps of the mass transfer process in optimally designing new nanoporous and hierarchically structured adsorbents and catalysts. Nanoporous ; Mass transfer ; Catalysis ; Nanotechnology ; Diffusion ; Materials science ; Surface diffusion ; Mass transport ; Chemical engineering ; Chemistry ; Adsorption ; Engineering physics ; Physical chemistry ; Physics ; Chromatography ; Organic chemistry ; Thermodynamics ; Engineering Zeolite Catalysis and Synthesis ; Catalytic Processes in Materials Science ; Mesoporous Materials and Catalysis
Authors: Lei Gan | Eduardo Andrés-García | Guillermo Mı́nguez Espallargas | José Giner Planas
Source: ACS Applied Materials & Interfaces (article, 2023-01-24)
Field: Chemistry — Inorganic Chemistry

Adsorptive Separation of CO<sub>2</sub> by a Hydrophobic Carborane-Based Metal–Organic Framework under Humid Conditions We report that the carborane-based metal-organic framework (MOF) <i><b>m</b></i><b>CB-MOF-1</b> can achieve high adsorptive selectivity for CO<sub>2</sub>:N<sub>2</sub> mixtures. This hydrophobic MOF presenting open metal sites shows high CO<sub>2</sub> adsorption capacity and remarkable selectivity values that are maintained even under extremely humid conditions. The comparison of <i><b>m</b></i><b>CB-MOF-1'</b> with MOF-74(Ni) demonstrates the superior performance of the former under challenging moisture operation conditions. Materials science ; Metal-organic framework ; Selectivity ; Carborane ; Adsorption ; Chemical engineering ; Metal ; Organic chemistry ; Catalysis ; Metallurgy ; Chemistry Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Membrane Separation and Gas Transport
Authors: Sourav Biswas | Saikat Das | Yuichi Negishi
Source: Nanoscale Horizons (review, 2023-01-01)
Field: Materials Science — Materials Chemistry

Advances in Cu nanocluster catalyst design: recent progress and promising applications The quest for cleaner pathways to the production of fuels and chemicals from non-fossil feedstock, efficient transformation of raw materials to value-added chemicals under mild conditions, and control over the activity and selectivity of chemical processes are driving the state-of-the-art approaches to the construction and precise chemical modification of sustainable nanocatalysts. As a burgeoning category of atomically precise noble metal nanoclusters, copper nanoclusters (Cu NCs) benefitting from their exclusive structural architecture, ingenious designability of active sites and high surface-to-volume ratio qualify as potential rationally-designed catalysts. In this Minireview, we present a detailed coverage of the optimal design strategies and controlled synthesis of Cu NC catalysts with a focus on tuning of active sites at the atomic level, the implications of cluster size, shape and structure, the ligands and heteroatom doping on catalytic activity, and reaction scope ranging from chemical catalysis to emerging photocatalysis and electrocatalysis. Catalysis ; Nanotechnology ; Materials science ; Computer science ; Chemistry ; Organic chemistry Nanocluster Synthesis and Applications ; Gold and Silver Nanoparticles Synthesis and Applications ; Advanced Nanomaterials in Catalysis
Authors: Rajat Maji | Santanu Ghosh | Oleg Grossmann | Pinglu Zhang | Markus Leutzsch | Nobuya Tsuji | Benjamin List
Source: Journal of the American Chemical Society (article, 2023-04-12)
Field: Chemistry — Organic Chemistry

A Catalytic Asymmetric Hydrolactonization Despite recent advancements in the development of catalytic asymmetric electrophile induced lactonization reactions of olefinic carboxylic acids, the archetypical hydrolactonization has long remained an unsolved and well-recognized challenge. Here, we report the realization of a catalytic asymmetric hydrolactonization using a confined imidodiphosphorimidate (IDPi) Brønsted acid catalyst. The method is operationally simple, scalable, and compatible with a wide variety of substrates. Its potential is showcased with concise syntheses of the sesquiterpenes (-)-boivinianin A and (+)-gossonorol. Through in-depth physicochemical and DFT analyses, we derive a nuanced picture of the mechanism and enantioselectivity of this reaction. Chemistry ; Electrophile ; Catalysis ; Combinatorial chemistry ; Realization (probability) ; Brønsted–Lowry acid–base theory ; Mechanism (biology) ; Enantioselective synthesis ; Carboxylic acid ; Organic chemistry ; Computational chemistry ; Nanotechnology Asymmetric Synthesis and Catalysis ; Vanadium and Halogenation Chemistry ; Traditional and Medicinal Uses of Annonaceae
Authors: Mukesh Kumbhakar | Anurag Khandelwal | Shikhar Krishn Jha | Monaha Veerraju Kante | Pirmin Keßler | Uli Lemmer | Horst Hahn | Jasmin Aghassi‐Hagmann | Alexander Colsmann | Ben Breitung | Leonardo Velasco | Simon Schweidler
Source: Advanced Energy Materials (article, 2023-05-04)
Field: Materials Science — Materials Chemistry

High‐Throughput Screening of High‐Entropy Fluorite‐Type Oxides as Potential Candidates for Photovoltaic Applications Abstract High‐throughput (HT) synthesis and HT characterization techniques are becoming increasingly important due to the ever‐increasing complexity of materials and applications of advanced functional compounds. This work reports on the high‐throughput compilation of material libraries of high‐entropy oxides with fluorite crystal structure and tunable band gaps to be used as, e.g., semiconductors for photovoltaic applications. The material libraries cover the high‐entropy range of rare‐earth oxides with 5, 6, and 7 different cations (Ce, La, Sm, Pr, Tb, Y, and Zr) in near equimolar concentrations, but also the medium entropy range with 4 cations. The atmosphere used during or after synthesis is found to have a large effect on the band gap of these materials. Multivalent rare‐earth cations such as Ce/Pr/Tb enable reversible tuning of the band gap between 2.0 and 3.5 eV upon calcination under various oxidizing and reducing atmospheres. The high‐entropy fluorite oxides with smaller band gaps exhibit high electron mobility and transport energy levels compatible with common solar cell architectures. Fluorite ; Materials science ; Band gap ; Oxidizing agent ; Calcination ; Semiconductor ; Photovoltaic system ; Fluorine ; Chemical engineering ; Nanotechnology ; Inorganic chemistry ; Optoelectronics ; Catalysis ; Chemistry ; Metallurgy Electronic and Structural Properties of Oxides ; High Entropy Alloys Studies ; High-Temperature Coating Behaviors
Authors: Elmazeg Elgamli | Fatih Anayi
Source: Applied Sciences (review, 2023-09-13)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Advancements in Electrical Steels: A Comprehensive Review of Microstructure, Loss Analysis, Magnetic Properties, Alloying Elements, and the Influence of Coatings Electrical steels play a crucial role in modern electrical devices and power systems due to their exceptional magnetic properties. This comprehensive review delves into the advancements in the field of electrical steels, focusing on key aspects such as microstructure, loss analysis, magnetic properties, alloying elements, and the influence of coatings. The microstructural characteristics of electrical steels are explored in relation to their impact on magnetic behaviour and overall performance. Loss analysis techniques are discussed, highlighting the importance of minimizing energy dissipation in applications. The intricate relationship between magnetic properties and material composition, including the role of alloying elements, is examined to elucidate the mechanisms governing magnetic behaviour. Furthermore, the influence of coatings on the performance of electrical steels is investigated, considering both protection against environmental factors and their impact on magnetic properties. Through a comprehensive synthesis of recent research, this review provides valuable insights into the multifaceted nature of electrical steels and sets the stage for further advancements in their design and application. Materials science ; Microstructure ; Engineering physics ; Metallurgy ; Engineering Magnetic Properties and Applications ; Magnetic properties of thin films ; Non-Destructive Testing Techniques
Authors: Inki Kim | Hongyoon Kim | Seungyeon Han | Joohoon Kim | Yangkyu Kim | Seonghyeon Eom | Aleksandr Barulin | Inhee Choi | Junsuk Rho | Luke P. Lee
Source: Advanced Materials (article, 2023-04-24)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Metasurfaces‐Driven Hyperspectral Imaging via Multiplexed Plasmonic Resonance Energy Transfer Obtaining single-molecular-level fingerprints of biomolecules and electron-transfer dynamic imaging in living cells are critically demanded in postgenomic life sciences and medicine. However, the possible solution called plasmonic resonance energy transfer (PRET) spectroscopy remains challenging due to the fixed scattering spectrum of a plasmonic nanoparticle and limited multiplexing. Here, multiplexed metasurfaces-driven PRET hyperspectral imaging, to probe biological light-matter interactions, is reported. Pixelated metasurfaces with engineered scattering spectra are first designed over the entire visible range by the precision nanoengineering of gap plasmon and grating effects of metasurface clusters. Pixelated metasurfaces are created and their full dark-field coloration is optically characterized with visible color palettes and high-resolution color printings of the art pieces. Furthermore, three different biomolecules (i.e., chlorophyll a, chlorophyll b, and cytochrome c) are applied on metasurfaces for color palettes to obtain selective molecular fingerprint imaging due to the unique biological light-matter interactions with application-specific biomedical metasurfaces. This metasurface-driven PRET hyperspectral imaging will open up a new path for multiplexed real-time molecular sensing and imaging methods. Plasmon ; Hyperspectral imaging ; Materials science ; Biomolecule ; Nanoengineering ; Plasmonic nanoparticles ; Optics ; Biological imaging ; Optoelectronics ; Multiplexing ; Nanotechnology ; Physics ; Computer science Gold and Silver Nanoparticles Synthesis and Applications ; Advanced biosensing and bioanalysis techniques ; Metamaterials and Metasurfaces Applications
Authors: Gang Wang | Shinya Mine | Duotian Chen | Yuan Jing | Kah Wei Ting | Taichi Yamaguchi | Motoshi Takao | Zen Maeno | Ichigaku Takigawa | Koichi Matsushita | Ken‐ichi Shimizu | Takashi Toyao
Source: Nature Communications (article, 2023-09-21)
Field: Materials Science — Materials Chemistry

Accelerated discovery of multi-elemental reverse water-gas shift catalysts using extrapolative machine learning approach Designing novel catalysts is key to solving many energy and environmental challenges. Despite the promise that data science approaches, including machine learning (ML), can accelerate the development of catalysts, truly novel catalysts have rarely been discovered through ML approaches because of one of its most common limitations and criticisms-the assumed inability to extrapolate and identify extraordinary materials. Herein, we demonstrate an extrapolative ML approach to develop new multi-elemental reverse water-gas shift catalysts. Using 45 catalysts as the initial data points and performing 44 cycles of the closed loop discovery system (ML prediction + experiment), we experimentally tested a total of 300 catalysts and identified more than 100 catalysts with superior activity compared to those of the previously reported high-performance catalysts. The composition of the optimal catalyst discovered was Pt(3)/Rb(1)-Ba(1)-Mo(0.6)-Nb(0.2)/TiO<sub>2</sub>. Notably, niobium (Nb) was not included in the original dataset, and the catalyst composition identified was not predictable even by human experts. Catalysis ; Niobium ; Computer science ; Nanotechnology ; Chemistry ; Chemical engineering ; Process engineering ; Biochemical engineering ; Materials science ; Organic chemistry ; Engineering Machine Learning in Materials Science ; Catalytic Processes in Materials Science ; Electrocatalysts for Energy Conversion