jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Andrew J. Gayle | Zachary Berquist | Yuxin Chen | Alexander J. Hill | Jacob Y. Hoffman | Ashley R. Bielinski | Andrej Lenert | Neil P. Dasgupta
Source: Chemistry of Materials (article, 2021-07-09)
Field: Materials Science — Materials Chemistry

Tunable Atomic Layer Deposition into Ultra-High-Aspect-Ratio (&gt;60000:1) Aerogel Monoliths Enabled by Transport Modeling Atomic layer deposition (ALD) modification of ultra-high-aspect-ratio structures (>10000:1) is a powerful platform with applications in catalysis, filtration, and energy conversion. However, the deposition of conformal and tunable ALD coatings at these aspect ratios remains challenging, resulting in empirical trade-offs between the precursor utilization and reaction time. Here, we demonstrate tunable control of the ALD infiltration depth into an aerogel monolith (AM) and develop a reaction-diffusion model to accurately describe the coating process. Specifically, we investigate the ALD exposure time and precursor dose needed to conformally coat a silica AM with pore sizes of ∼20 nm, a monolith thickness of ∼2.5 mm, and aspect ratios exceeding 60000:1. We demonstrate complete infiltration into the AM, which is quantified by elemental mapping. A reaction-diffusion model is developed, which accounts for multiple doses and the precursor depletion in the ALD chamber during an exposure step. The experimentally validated model enables the prediction and tuning of infiltration depth into a tortuous, high-aspect-ratio structure such as an AM, allowing for the synthesis of rationally designed material architectures. Additionally, the model allows for co-optimization of the total deposition time and percentage of unreacted precursor, which are important for the manufacturability and sustainability of ALD processing. Lastly, we demonstrate that ultrathin ALD Al2O3 coatings can be used to stabilize silica AMs against structural degradation under high-temperature annealing conditions (700–800 °C) by limiting changes in the surface area and monolith volume. This improved high-temperature stability has implications for numerous aerogel applications, including catalysis and thermal insulation. Atomic layer deposition ; Aerogel ; Monolith ; Conformal coating ; Materials science ; Coating ; Chemical engineering ; Annealing (glass) ; Nanotechnology ; Catalysis ; Thin film ; Composite material ; Chemistry ; Organic chemistry Catalytic Processes in Materials Science ; Semiconductor materials and devices ; Catalysis and Oxidation Reactions
Authors: Pooja Kumari | Bonamali Pal | Raj Kumar Das
Source: Applied Clay Science (article, 2021-05-07)
Field: Materials Science — Materials Chemistry

Superior adsorptive removal of eco-toxic drug diclofenac sodium by Zn–Al LDH⋅xBi2O3 layer double hydroxide composites Adsorption ; Zeta potential ; Langmuir adsorption model ; Chemical engineering ; X-ray photoelectron spectroscopy ; Monolayer ; Materials science ; BET theory ; Specific surface area ; High-resolution transmission electron microscopy ; Hydroxide ; Sorbent ; Sodium hydroxide ; Chemistry ; Nuclear chemistry ; Inorganic chemistry ; Nanotechnology ; Nanoparticle ; Organic chemistry ; Catalysis ; Transmission electron microscopy Layered Double Hydroxides Synthesis and Applications ; Adsorption and biosorption for pollutant removal ; Nanomaterials for catalytic reactions
Authors: E.A. Abdel-Galil | A. B. Ibrahim | W.M. El-Kenany
Source: Desalination and Water Treatment (article, 2021-06-01)
Field: Chemistry — Inorganic Chemistry

Facile fabrication of a novel silico vanadate ion exchanger: evaluation of its sorption behavior towards europium and terbium ions Sorption ; Freundlich equation ; Thermogravimetric analysis ; Endothermic process ; Europium ; Ion exchange ; Langmuir ; Langmuir adsorption model ; Sorbent ; Chemistry ; Adsorption ; Terbium ; Analytical Chemistry (journal) ; Materials science ; Nuclear chemistry ; Ion ; Chromatography ; Physical chemistry ; Organic chemistry Radioactive element chemistry and processing ; Chemical Synthesis and Characterization ; Adsorption and biosorption for pollutant removal
Authors: Shigeyuki Umezawa | Takashi Douura | Koji Yoshikawa | Daisuke Tanaka | Vlad Stolojan | S. Ravi P. Silva | Mika Yoneda | Kazuma Gotoh | Yasuhiko Hayashi
Source: Energy & environment materials (article, 2021-12-04)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Zinc‐Based Metal–Organic Frameworks for High‐Performance Supercapacitor Electrodes: Mechanism Underlying Pore Generation Heat treatment of metal–organic frameworks (MOFs) has provided a wide variety of functional carbons coordinated with metal compounds. In this study, two kinds of zinc‐based MOF (ZMOF), C 16 H 10 O 4 Zn (ZMOF1) and C 8 H 4 O 4 Zn (ZMOF2), were prepared. ZMOF1 and ZMOF2 were carbonized at 1000 °C, forming CZMOF1 and CZMOF2, respectively. The specific surface area ( S BET ) of CZMOF2 was ~2700 m 2 g −1 , much higher than that of CZMOF1 (~1300 m 2 g −1 ). A supercapacitor electrode based on CZMOF2 achieved specific capacitances of 360, 278, and 221 F g −1 at 50, 250, and 1000 mA g −1 in an aqueous electrolyte (H 2 SO 4 ), respectively, the highest values reported to date for ZMOF‐derived electrodes under identical conditions. The practical applicability of the CZMOF‐based supercapacitor was verified in non‐aqueous electrolytes. The initial capacitance retention was 78% after 100 000 charge/discharge cycles at 10 A g −1 . Crucially, the high capacitance of CZMOF2 arises from pore generation during carbonization. Below 1000 °C, pore generation is dominated by the Zn/C ratio of ZMOFs, as carbon atoms reduce the zinc oxides formed during carbonization. Above 1000 °C, a high O/C ratio becomes essential for pore generation because the oxygen functional groups are pyrolyzed. These findings will provide insightful information for other metal‐based MOF‐derived multifunctional carbons. Supercapacitor ; Carbonization ; Zinc ; Metal-organic framework ; Pyrolysis ; Materials science ; Electrolyte ; Capacitance ; Carbon fibers ; Aqueous solution ; Metal ; Chemical engineering ; Electrode ; Electrochemistry ; Inorganic chemistry ; Chemistry ; Organic chemistry ; Metallurgy ; Composite material ; Adsorption ; Scanning electron microscope ; Physical chemistry Supercapacitor Materials and Fabrication ; Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications
Authors: Belahcen Djellouli | Wajdi Zouari | Mustapha Assarar | Rézak Ayad
Source: Composite Structures (article, 2021-02-15)
Field: Materials Science — Polymers and Plastics

Analysis of the hygroscopic and hygroelastic behaviours of water aged flax-epoxy composite Epoxy ; Composite material ; Materials science ; Composite number ; Absorption of water ; Finite element method ; Ultimate tensile strength ; Diffusion ; Structural engineering Natural Fiber Reinforced Composites ; Mechanical Behavior of Composites ; Structural Behavior of Reinforced Concrete
Authors: Hélène Pellissier
Source: Coordination Chemistry Reviews (article, 2021-04-21)
Field: Chemistry — Organic Chemistry

Recent developments in enantioselective zinc-catalyzed transformations Chemistry ; Enantioselective synthesis ; Aldol reaction ; Nucleophile ; Organic chemistry ; Zinc ; Catalysis ; Alkynylation ; Mannich reaction ; Combinatorial chemistry Asymmetric Synthesis and Catalysis ; Catalytic C–H Functionalization Methods ; Synthesis and Characterization of Pyrroles
Authors: Miao Chen | Jiajia Li | Kaiqi Ma | Guoqin Jin | Xiangqiang Pan | Zhengbiao Zhang | Jian Zhu
Source: Angewandte Chemie International Edition (article, 2021-06-30)
Field: Chemistry — Organic Chemistry

Controlling Polymer Molecular Weight Distribution through a Latent Mediator Strategy with Temporal Programming Polymer molecular weight distribution (MWD) is a key parameter of polymers. Here we present a robust method for controlling polymer MWD in controlled cationic polymerizations. A latent mediator strategy was designed and combined with temporal programming to regenerate mediators at different times during polymerization. Both the breadths and shapes of MWD curves were tuned easily by adjusting an external light source. Bimodal, trimodal, and tetramodal distributions were obtained, and the breadths could be varied from 1.06 to 2.09. Polymers with different MWDs prepared by this method had good chain end fidelity, which was demonstrated with successful chain-extension experiments. In addition, the introduction of temporal programming with a computer-controlled single chip for the light source opened an avenue for the use of artificial intelligence in polymer synthesis. Polymer ; Cationic polymerization ; Fidelity ; Polymerization ; Biological system ; Molar mass distribution ; Computer science ; Materials science ; Nanotechnology ; Chemical engineering ; Polymer science ; Polymer chemistry ; Composite material Advanced Polymer Synthesis and Characterization ; Machine Learning in Materials Science ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Zhitang Song | Daolin Cai | Yan Cheng | Lei Wang | Shilong Lv | Tianjiao Xin | Gaoming Feng
Source: Nanoscale (article, 2021-01-01)
Field: Materials Science — Materials Chemistry

12-state multi-level cell storage implemented in a 128 Mb phase change memory chip 128 Mb Phase Change Memory (PCM) chips show potential for many applications in artificial intelligence. A PCM cell often has a sandwich structure that consists of a TiN bottom electrode, a phase change material, and a top metal. TiN films prepared by atomic layer deposition have high thermal stability, and a WN coating layer on the TiN electrode can prevent oxidation in the electric and thermal field, achieving high endurance of the TiN electrode over 10<sup>11</sup> cycles. In the phase change material of carbon-doped Ge<sub>2</sub>Te<sub>2</sub>Te<sub>5</sub> (CGST), C-C chains and C clusters precipitate at the Ge<sub>2</sub>Te<sub>2</sub>Te<sub>5</sub> (GST) grain boundaries, which effectively refines the grain size of GST. The C confinement enhances the Ge/Sb atomic migration barrier and suppresses the composition segregation in the Reset/Set operation process and the atomic relaxation of the CGST material. As a result, the endurance and conductivity-drift of the PCM chip were enhanced. Finally, stability over 5 × 10<sup>8</sup> cycles and 12 multi-level stable states were achieved in the 128 Mb PCM chip. This work presents a step towards the realization of large-scale and energy-efficient neuromorphic computing systems. Phase-change memory ; Chip ; Computer science ; State (computer science) ; Phase change ; Materials science ; Phase (matter) ; Embedded system ; Computer hardware ; Nanotechnology ; Chemistry ; Engineering ; Engineering physics ; Algorithm ; Telecommunications Phase-change materials and chalcogenides ; Advanced Memory and Neural Computing ; Ferroelectric and Negative Capacitance Devices
Authors: Ellen Souza de Almeida Duarte | Valber Elias de Almeida | Gean Bezerra da Costa | Mário César Ugulino de Araújo | Germano Véras | Paulo Henrique Gonçalves Dias Diniz | David Fernandes
Source: Food Chemistry (article, 2021-08-11)
Field: Chemistry — Analytical Chemistry

Feasibility study on quantification and authentication of the cassava starch content in wheat flour for bread-making using NIR spectroscopy and digital images Chemometrics ; Wheat flour ; Starch ; Partial least squares regression ; Food science ; Mathematics ; Chemistry ; Statistics ; Chromatography Spectroscopy and Chemometric Analyses ; Cassava research and cyanide ; Food composition and properties
Authors: Alireza Heidari | Margaret Hotz | Nancy MacDonald | Victoria Peterson | Angela Caissutti | Elizabeth Besana | Jennifer Esposito | Katrina Schmitt | Ling-Yu Chan | Francesca Sherwood | Maria Henderson | Jimmy Kimmel
Source:  (article, 2021-08-09)
Field: Materials Science — Materials Chemistry

Removal Role, Application and Effect of Nanocluster Rhenium (IV) Oxide (ReO2), Rhenium Trioxide (ReO3) and Rhenium (VII) Oxide (Re2O7) Thin Films Delivery in DNA/RNA of Cancer Cells under Synchrotron and Synchrocyclotron Radiations In the current research, removal role, application and effect of nanocluster Rhenium (IV) Oxide (ReO2), Rhenium Trioxide (ReO3) and Rhenium (VII) Oxide (Re2O7) thin films delivery in DNA/RNA of cancer cells under synchrotron and synchrocyclotron radiations is investigated. The calculation of thickness and optical constants of Rhenium (IV) Oxide (ReO2), Rhenium Trioxide (ReO3) and Rhenium (VII) Oxide (Re2O7) removal role, application and effect of nanocluster Rhenium (IV) Oxide (ReO2), Rhenium Trioxide (ReO3) and Rhenium (VII) Oxide (Re2O7) thin films delivery in DNA/RNA of cancer cells under synchrotron and synchrocyclotron radiations produced using sol-gel method over glassy medium through a single reflection spectrum is presented. To obtain an appropriate fit for reflection spectrum, the classic Dude-Lorentz model for parametric di-electric function is used. The best fitting parameters are determined to simulate the reflection spectrum using Levenberg-Marquardt optimization method. The simulated reflectivity from the derived optical constants and thickness are in good agreement with experimental results. Keywords: Removal; Nanocluster Rhenium (IV) Oxide (ReO2); Rhenium Trioxide (ReO3) and Rhenium (VII) Oxide (Re2O7); Thin Films, Delivery; DNA/RNA; Cancer Cells; Synchrotron and Synchrocyclotron Radiations Rhenium ; Perrhenate ; Synchrotron ; Chemistry ; Materials science ; Nuclear chemistry ; Inorganic chemistry ; Optics ; Physics Machine Learning in Materials Science ; Synthesis of Tetrazole Derivatives
Authors: Harikrishna Sahu | Hongmo Li | Lihua Chen | Arunkumar Chitteth Rajan | Chiho Kim | Natalie Stingelin | Rampi Ramprasad
Source: ACS Applied Materials & Interfaces (article, 2021-05-26)
Field: Materials Science — Materials Chemistry

An Informatics Approach for Designing Conducting Polymers Doping conjugated polymers, which are potential candidates for the next generation of organic electronics, is an effective strategy for manipulating their electrical conductivity. However, selecting a suitable polymer-dopant combination is exceptionally challenging because of the vastness of the chemical, configurational, and morphological spaces one needs to search. In this work, high-performance surrogate models, trained on available experimentally measured data, are developed to predict the p-type electrical conductivity and are used to screen a large candidate hypothetical data set of more than 800 000 polymer-dopant combinations. Promising candidates are identified for synthesis and device fabrication. Additionally, new design guidelines are extracted that verify and extend knowledge on important molecular fragments that correlate to high conductivity. Conductivity prediction models are also deployed at www.polymergenome.org for broader open-access community use. Dopant ; Materials science ; Materials informatics ; Conductivity ; Polymer ; Conductive polymer ; Electronics ; Nanotechnology ; Organic electronics ; Doping ; Work (physics) ; Computer science ; Optoelectronics ; Transistor ; Electrical engineering ; Health informatics ; Mechanical engineering ; Composite material ; Engineering informatics Machine Learning in Materials Science ; Conducting polymers and applications ; Fuel Cells and Related Materials
Authors: Aditya Tulsyan | Hamid Khodabandehlou | Tony Wang | Gregg Schorner | Myra Coufal | Cenk Ündey
Source: AIChE Journal (article, 2021-01-26)
Field: Chemistry — Analytical Chemistry

Spectroscopic models for real‐time monitoring of cell culture processes using spatiotemporal just‐in‐time Gaussian processes Abstract Spectroscopic methods play an instrumental role in the implementation of the U.S. Food and Drug Administration outlined process analytical technology for biopharmaceutical manufacturing. Industrial spectroscopic calibration models are typically developed in an offline setting using traditional methods, such as partial least squares and principal component regression. Apart from the limiting performances of these conventional models under time‐varying operating conditions, these methods require access to extensive historical data, which are seldom available in biopharmaceutical manufacturing. In this article, we propose a novel spatiotemporal just‐in‐time learning (ST‐JITL) based spectroscopic model calibration platform for automatic training and maintenance of calibration models using routine batch data. The proposed ST‐JITL framework uses Gaussian processes (GPs) for local model calibration. A GP model not only exhibits superior performance over traditional methods but also provides credibility intervals around the model predictions. The efficacy of the ST‐JITL based model calibration platform is demonstrated in predicting the critical performance parameters of an industrial cell culture process. Calibration ; Partial least squares regression ; Computer science ; Gaussian process ; Process analytical technology ; Process (computing) ; Principal component analysis ; Machine learning ; Data mining ; Artificial intelligence ; Biochemical engineering ; Gaussian ; Biological system ; Engineering ; Work in process ; Mathematics ; Chemistry ; Statistics Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Fault Detection and Control Systems
Authors: Mei Zhao | Sijie Yang | Kenan Zhang | Lijie Zhang | Ping Chen | Sanjun Yang | Yang Zhao | Xiang Ding | Xiaotao Zu | Yuan Li | Yinghe Zhao | Liang Qiao | Tianyou Zhai
Source: Nano-Micro Letters (article, 2021-08-05)
Field: Materials Science — Materials Chemistry

A Universal Atomic Substitution Conversion Strategy Towards Synthesis of Large-Size Ultrathin Nonlayered Two-Dimensional Materials Nonlayered two-dimensional (2D) materials have attracted increasing attention, due to novel physical properties, unique surface structure, and high compatibility with microfabrication technique. However, owing to the inherent strong covalent bonds, the direct synthesis of 2D planar structure from nonlayered materials, especially for the realization of large-size ultrathin 2D nonlayered materials, is still a huge challenge. Here, a general atomic substitution conversion strategy is proposed to synthesize large-size, ultrathin nonlayered 2D materials. Taking nonlayered CdS as a typical example, large-size ultrathin nonlayered CdS single-crystalline flakes are successfully achieved via a facile low-temperature chemical sulfurization method, where pre-grown layered CdI<sub>2</sub> flakes are employed as the precursor via a simple hot plate assisted vertical vapor deposition method. The size and thickness of CdS flakes can be controlled by the CdI<sub>2</sub> precursor. The growth mechanism is ascribed to the chemical substitution reaction from I to S atoms between CdI<sub>2</sub> and CdS, which has been evidenced by experiments and theoretical calculations. The atomic substitution conversion strategy demonstrates that the existing 2D layered materials can serve as the precursor for difficult-to-synthesize nonlayered 2D materials, providing a bridge between layered and nonlayered materials, meanwhile realizing the fabrication of large-size ultrathin nonlayered 2D materials. Materials science ; Fabrication ; Nanotechnology ; Chemical vapor deposition ; Planar ; Compatibility (geochemistry) ; Substitution (logic) ; Covalent bond ; Chemical engineering ; Composite material ; Chemistry ; Computer science 2D Materials and Applications ; MXene and MAX Phase Materials ; Perovskite Materials and Applications
Authors: Yuri Kalvachev | Totka Todorova | Cyril Popov
Source: Catalysts (article, 2021-02-26)
Field: Chemistry — Inorganic Chemistry

Recent Progress in Synthesis and Application of Nanosized and Hierarchical Mordenite—A Short Review Zeolites with their unique properties find applications in various fields, including medicine, agronomy, ecology, production of detergents and drying agents, and in a number of industrial processes. Among zeolites, mordenite is particularly widespread because of its high silica/alumina ratio, which allows it to resist exposure to high temperatures and to acidic gases and liquids. Mordenite is commercially available as a natural mineral and as a synthesized material. This zeolite is mostly used in its synthetic form as an acid catalyst in the petrochemical industry for the isomerization of alkanes and aromatics. In this review, we consider the scientific literature on the structure, synthesis, and two main types of modifications that solve the diffusion difficulties during catalytic processes. The first type of modifications is related to a reduction of the size of the mordenite crystals obtained to submicron or nanometric range, whereas the second ones aim to obtain hierarchical mordenite samples by appropriate post-synthetic treatments. Both types of modifications find many other applications besides solving diffusion constraints in catalytic processes. Attempts to fine-tune and control the particle size in the first type of modifications or the pore size in the second ones by adjusting various parameters during the synthesis are described. Mordenite ; Catalysis ; Zeolite ; Petrochemical ; Isomerization ; Materials science ; Chemical engineering ; Particle size ; Diffusion ; Nanotechnology ; Particle (ecology) ; Biochemical engineering ; Chemistry ; Organic chemistry ; Engineering ; Physics ; Ecology Zeolite Catalysis and Synthesis ; Mesoporous Materials and Catalysis ; Catalytic Processes in Materials Science
Authors: Naoki Ogiwara | M Tomoda | Shotaro Miyazaki | Zhewei Weng | Hiroshi Takatsu | Hiroshi Kageyama | Toshiyuki Misawa | Takeru Ito | Sayaka Uchida
Source: Nanoscale (article, 2021-01-01)
Field: Materials Science — Materials Chemistry

Integrating molecular design and crystal engineering approaches in non-humidified intermediate-temperature proton conductors based on a Dawson-type polyoxometalate and poly(ethylene glycol) derivatives Anionic metal-oxygen clusters known as polyoxometalates (POMs) have been widely researched as components of proton conductors. While proton conduction under non-humidified intermediate-temperature (100-250 °C) conditions is advantageous from the viewpoint of kinetics, few solid-state materials, not to mention POM-based crystals, show truly effective proton conduction without the aid of water vapor. In this context, non-volatile proton-conductive polymers have been confined into POM-based frameworks, while fast proton conduction was infeasible. Herein, we demonstrate a new strategy to synthesize POM-polymer composites exhibiting fast proton conduction under non-humidified intermediate-temperature conditions. Specifically, a molecular design approach utilizing poly(ethylene glycol)s (PEGs) of different terminal groups or chain lengths controls the proton carrier density, and a crystal engineering approach using a large Dawson-type POM ([α-P<sub>2</sub>W<sub>18</sub>O<sub>62</sub>]<sup>6-</sup>) with an anisotropic molecular shape and alkali metal ions as counter cations fine-tunes the mobility of the confined PEGs as proton carriers. By integrating these approaches, proton conductivity over 10<sup>-4</sup> S cm<sup>-1</sup> at 150 °C, comparable to the well-known highly proton-conductive solid-state materials, is achieved. The proton conduction mechanism is discussed with alternative current impedance spectroscopy jointly with specific heat capacity measurements and solid-state NMR spectroscopy. Polyoxometalate ; Ethylene glycol ; Alkali metal ; Ethylene ; Proton ; Materials science ; Crystal engineering ; Polymer chemistry ; Electrical conductor ; Ion ; Chemical engineering ; Inorganic chemistry ; Chemistry ; Molecule ; Organic chemistry ; Composite material ; Hydrogen bond ; Catalysis Polyoxometalates: Synthesis and Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Advanced battery technologies research