jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Masakiyo Mukai | Kazunori Nagao | Shigeru Yamaguchi | Hirohisa Ohmiya
Source: Bulletin of the Chemical Society of Japan (article, 2022-01-12)
Field: Materials Science — Materials Chemistry

Molecular Field Analysis Using Computational-Screening Data in Asymmetric <i>N</i> -Heterocyclic Carbene-Copper Catalysis toward Data-Driven <i>In Silico</i> Catalyst Optimization Abstract A molecular-field-based regression analysis using computational screening data for N-heterocyclic carbene (NHC)-Cu-catalyzed asymmetric carbonyl additions of a silylboronate to aldehydes is reported. A computational screening was performed to collect enantioselectivity data (ΔΔG‡: energy differences between the transition states leading to each enantiomer) via transition-state (TS) calculations using density functional theory (DFT) methods. A molecular field analysis (MFA) was carried out using the obtained calculated ΔΔG‡ values and TS structures (30 samples in total). Important structural information for enantioselectivity extracted by the MFA was visualized on the TS structures, which provided insight into an asymmetric induction mechanism. Based on the obtained information, chiral NHC ligands were designed, which showed improved enantioselectivity in these carbonyl additions (designed ligands: up to 96% ee, initial training samples: up to 73% ee). Chemistry ; Carbene ; Catalysis ; Enantiomer ; Computational chemistry ; Enantioselective synthesis ; Density functional theory ; Transition state ; Combinatorial chemistry ; Stereochemistry ; Organic chemistry Machine Learning in Materials Science ; Asymmetric Hydrogenation and Catalysis ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Juan Camilo Arango‐Daza | Carles Lluna‐Galán | Luis Izquierdo‐Aranda | Jose R. Cabrero‐Antonino | Rosa Adam
Source: ACS Catalysis (article, 2022-05-26)
Field: Chemistry — Inorganic Chemistry

Heterogeneous Pd-Catalyzed Efficient Synthesis of Imidazolones via Dehydrogenative Condensation between Ureas and 1,2-Diols A heterogeneously catalyzed protocol for the acceptorless dehydrogenative condensation between N,N¿-disubstituted ureas and 1,2-diols to afford imidazolones was developed. Palladium nanoaggregates stabilized onto an alumina matrix with suitable acidic properties, namely, [Pd/Al2O3], was designed and successfully applied as efficient and reusable heterogeneous nanocatalyst for this relevant transformation. The methodology developed showed its wide applicability through the synthesis of more than 25 imidazolones with moderate to good yields, reaching a turnover number (TON) of up to 19444 and a initial turnover frequency (TOF0) &gt; 290 h¿1. The active nanostructured catalyst was fully characterized [X-ray diffraction (XRD), high-resolution transmission electron microscopy (HR-TEM), high-resolution scanning transmission electron microscopy (HR-STEM), energy-dispersive X-ray (EDX), Raman spectroscopy, temperature-programmed reduction (TPR), temperature-programmed desorption (TPD)-NH3, TPD-CO2, X-ray photoelectron spectroscopy (XPS), Brunauer¿Emmett¿Teller (BET) area], and mechanistic studies were performed. Moreover, other related Pd-based nanomaterials composed of different acidic or basic inorganic supports were synthesized and extensively compared in this reaction. These studies revealed that the presence of Pd nanoparticles with a wide range of sizes (average particle size 2.8 nm) over a metal oxide support with a high density of acid sites is a key point for the good activity of the material, ¿-Al2O3 being the optimum support. Furthermore, a Pd¿Zn cooperation effect was described for the dehydrogenative condensation of unactivated 1,2-diols, including ethylene glycol, with ureas. Two Pd¿Zn bimetallic materials ([Pd/ZnO] and [Pd(5%)¿Zn(5%)/Al2O3]) were also designed and characterized properly. These materials, as well as the [Pd/Al2O3] system in combination with catalytic amounts of ZnO, showed good activity and selectivity in the acceptorless dehydrogenative condensation between ureas and unactivated 1,2-diols. The heterogeneous nature of all of the described catalytic systems was demonstrated, and the reusability of the catalysts was proven. Catalysis ; X-ray photoelectron spectroscopy ; Bimetallic strip ; Ethylene glycol ; Palladium ; High-resolution transmission electron microscopy ; Nanomaterials ; Chemistry ; Heterogeneous catalysis ; Thermal desorption spectroscopy ; Materials science ; Desorption ; Nuclear chemistry ; Transmission electron microscopy ; Chemical engineering ; Inorganic chemistry ; Nanotechnology ; Organic chemistry ; Adsorption Asymmetric Hydrogenation and Catalysis ; Carbon dioxide utilization in catalysis ; Nanomaterials for catalytic reactions
Authors: Xi Liu | Ying Li | Ling Long | Hailong Wang | Qingfeng Guo | Qingchun Wang | Qi Jing | Jia Chen | Long Yan | Ji Liu | Zuowan Zhou
Source: Nanotechnology Reviews (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Preparation and bonding mechanisms of polymer/metal hybrid composite by nano molding technology Abstract With the development of nano molding technology (NMT), the polymer/metal hybrid (PMH) composites have made great progress in industries like automobile, aircraft, and boat. The bonding structure and bonding strength are the key factors ruling the application of PMH. In this work, the PMH containing polyphenylene sulfide (PPS) and Al alloy was prepared by NMT, and the surface treating of Al alloy and the bonding mechanism of PMH has been studied. The results reveal that the bonding strength between metal and polymer shows dependence on the pore structure of the metal surface, which could be controlled by changing the anodizing voltage and time. The PMH in which the Al plate was anodized at 15 V for 6 h achieves the best bonding strength of 1,543 N. The morphological analysis reveals that there forms an anchor and bolt structure in the interface of PPS and Al plate, which bonds the polymer and metal tightly. In addition, the chemical interaction between PPS and Al was confirmed by attenuated total reflection (ATR) infrared spectroscopy, which indicates that both physical and chemical effects contribute to the bonding strength of the PMH. This PMH has great potential of being used as alternative to traditional pure metal components, especially the packing materials of automobiles, electronic products, and furniture. Materials science ; Polymer ; Anodizing ; Composite material ; Composite number ; Molding (decorative) ; Metal ; Chemical bond ; Adhesive ; Alloy ; Adhesive bonding ; Bonding strength ; Bond strength ; Aluminium ; Metallurgy ; Layer (electronics) ; Chemistry ; Organic chemistry Anodic Oxide Films and Nanostructures ; Advanced Sensor and Energy Harvesting Materials ; Conducting polymers and applications
Authors: Junxiong Hu | Jiangbo Luo | Yuntian Zheng | Jiayu Chen | Ganesh Ji Omar | Andrew T. S. Wee | Ariando Ariando
Source: Journal of Alloys and Compounds (article, 2022-04-06)
Field: Materials Science — Materials Chemistry

Magnetic proximity effect at the interface of two-dimensional materials and magnetic oxide insulators Spintronics ; Magnetism ; Graphene ; Nanotechnology ; Materials science ; Fabrication ; Electronics ; Interface (matter) ; Inductive coupling ; Condensed matter physics ; Ferromagnetism ; Electrical engineering ; Physics ; Engineering Electronic and Structural Properties of Oxides ; 2D Materials and Applications ; Multiferroics and related materials
Authors: Veronika Kozlovskaya | Yiming Yang | Fei Liu | Kevin A. Ingle | Aftab Ahmad | Ganesh V. Halade | Eugenia Kharlampieva
Source: Molecules (article, 2022-05-28)
Field: Chemistry — Organic Chemistry

Dually Responsive Poly(N-vinylcaprolactam)-b-poly(dimethylsiloxane)-b-poly(N-vinylcaprolactam) Polymersomes for Controlled Delivery Limited tissue selectivity and targeting of anticancer therapeutics in systemic administration can produce harmful side effects in the body. Various polymer nano-vehicles have been developed to encapsulate therapeutics and prevent premature drug release. Dually responsive polymeric vesicles (polymersomes) assembled from temperature-/pH-sensitive block copolymers are particularly interesting for the delivery of encapsulated therapeutics to targeted tumors and inflamed tissues. We have previously demonstrated that temperature-responsive poly(<i>N</i>-vinylcaprolactam) (PVCL)-<i>b</i>-poly(dimethylsiloxane) (PDMS)-<i>b</i>-PVCL polymersomes exhibit high loading efficiency of anticancer therapeutics in physiological conditions. However, the in-vivo toxicity of these polymersomes as biocompatible materials has not yet been explored. Nevertheless, developing an advanced therapeutic nanocarrier must provide the knowledge of possible risks from the material's toxicity to support its future clinical research in humans. Herein, we studied pH-induced degradation of PVCL<sub>10</sub>-<i>b</i>-PDMS<sub>65</sub>-<i>b</i>-PVCL<sub>10</sub> vesicles in-situ and their dually (pH- and temperature-) responsive release of the anticancer drug, doxorubicin, using NMR, DLS, TEM, and absorbance spectroscopy. The toxic potential of the polymersomes was evaluated in-vivo by intravenous injection (40 mg kg<sup>-1</sup> single dose) of PVCL<sub>10</sub>-PDMS<sub>65</sub>-PVCL<sub>10</sub> vesicles to mice. The sub-acute toxicity study (14 days) included gravimetric, histological, and hematological analyses and provided evidence for good biocompatibility and non-toxicity of the biomaterial. These results show the potential of these vesicles to be used in clinical research. Polymersome ; Biocompatibility ; Drug delivery ; Nanocarriers ; Chemistry ; In vivo ; Toxicity ; Vesicle ; Doxorubicin ; Pharmacology ; Nanotechnology ; Materials science ; Copolymer ; Polymer ; Medicine ; Biochemistry ; Organic chemistry ; Surgery ; Membrane ; Biology ; Chemotherapy Advanced Polymer Synthesis and Characterization ; Nanoparticle-Based Drug Delivery ; Dendrimers and Hyperbranched Polymers
Authors: Mohammad Mohtasim Hamid Pial | Asahi Tomitaka | Nezih Pala | Upal Kunal Basu Roy
Source: Journal of Nanotheranostics (article, 2022-02-09)
Field: Materials Science — Biomaterials

Implantable Devices for the Treatment of Breast Cancer Breast cancer is one of the leading causes of death in the female population worldwide. Standard treatments such as chemotherapy show noticeable results. However, along with killing cancer cells, it causes systemic toxicity and apoptosis of the nearby healthy cells, therefore patients must endure side effects during the treatment process. Implantable drug delivery devices that enhance therapeutic efficacy by allowing localized therapy with programmed or controlled drug release can overcome the shortcomings of conventional treatments. An implantable device can be composed of biopolymer materials, nanocomposite materials, or a combination of both. This review summarizes the recent research and current state-of-the art in these types of implantable devices and gives perspective for future directions. Breast cancer ; Medicine ; Drug ; Cancer ; Drug delivery ; Chemotherapy ; Population ; Intensive care medicine ; Pharmacology ; Internal medicine ; Nanotechnology ; Materials science Nanoparticle-Based Drug Delivery ; Graphene and Nanomaterials Applications ; Nanoplatforms for cancer theranostics
Authors: Thy Truong | S. Madisyn Johnston | Kei G. I. Webber | Hannah Boekweg | Caleb M. Lindgren | Yiran Liang | Alissia Nydeggar | Xiaofeng Xie | Samuel Payne | Ryan Kelly
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2022-10-19)
Field: Chemistry — Spectroscopy

Data-Dependent Acquisition with Precursor Coisolation Improves Proteome Coverage and Measurement Throughput for Label-Free Single-Cell Proteomics Abstract The sensitivity of single-cell proteomics (SCP) has increased dramatically in recent years due to advances in experimental design, sample preparation, separations and mass spectrometry instrumentation. Further increasing the sensitivity of SCP methods and instrumentation will enable the study of proteins within single cells that are expressed at copy numbers too small to be measured by current methods. Here we combine efficient nanoPOTS sample preparation and ultra-low-flow liquid chromatography with a newly developed data acquisition and analysis scheme termed wide window acquisition (WWA) to quantify &gt;3,000 proteins from single cells in fast label-free analyses. WWA is based on data-dependent acquisition (DDA) but employs larger precursor isolation windows to intentionally co-isolate and co-fragment additional precursors along with the selected precursor. The resulting chimeric MS2 spectra are then resolved using the CHIMERYS search engine within Proteome Discoverer 3.0. Compared to standard DDA workflows, WWA employing isolation windows of 8-12 Th increases peptide and proteome coverage by ~28% and ~39%, respectively. For a 40-min LC gradient operated at ~15 nL/min, we identified an average of 2,150 proteins per single-cell-sized aliquots of protein digest directly from MS2 spectra, which increased to an average of 3,524 proteins including proteins identified with MS1-level feature matching. Reducing the active gradient to 20 min resulted in a modest 10% decrease in proteome coverage. We also compared the performance of WWA with DIA. DIA underperformed WWA in terms of proteome coverage, especially with faster separations. Average proteome coverage for single HeLa and K562 cells was respectively 1,758 and 1,642 based on MS2 identifications with 1% false discovery rate and 3042 and 2891 with MS1 feature matching. As such, WWA combined with efficient sample preparation and rapid separations extends the depths of the proteome that can be studied at the single-cell level. Proteome ; Proteomics ; Chemistry ; Mass spectrometry ; Chromatography ; Peptide ; Analytical Chemistry (journal) ; Biochemistry Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Biosensors and Analytical Detection
Authors: Yuma Iwasaki | Jaekyun Hwang | Yuya Sakuraba | Masato Kotsugi | Yasuhiko Igarashi
Source: Science and Technology of Advanced Materials Methods (article, 2022-09-22)
Field: Materials Science — Materials Chemistry

Efficient autonomous material search method combining <i>ab</i> initio calculations, autoencoder, and multi-objective Bayesian optimization Autonomous material search systems that combine ab initio calculations and Bayesian optimization are very promising for exploring huge material spaces. Setting up an appropriate material search space is necessary for efficient autonomous material search. However, performing the autonomous search within the material space set up using the prepared descriptors is not sufficient to obtain an efficient search, which can be achieved by prioritizing specific descriptors and properties. Here, a material search system that can autonomously search the huge material space while performing multi-objective optimization that considers similarities among elements and emphasizes specific descriptors is proposed. This system has been used for a material exploration of Heusler alloys. The system has successfully proposed several candidate materials with half-metallic properties. The proposed system is very versatile and can be applied to various properties and material systems. Bayesian optimization ; Computer science ; Set (abstract data type) ; Space (punctuation) ; Autoencoder ; Bayesian probability ; Ab initio ; Random search ; Material properties ; Search algorithm ; Artificial intelligence ; Materials science ; Algorithm ; Physics ; Artificial neural network Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Heusler alloys: electronic and magnetic properties
Authors: Abdelhamid M. El‐Sawy | Mohamed A. Salem | Ibrahim A. Salem | Mahmoud M. Hydara | Ahmed B. Zaki
Source: Photochemical & Photobiological Sciences (article, 2022-11-24)
Field: Materials Science — Materials Chemistry

Sonophotocatalytic degradation of malachite green in aqueous solution using six competitive metal oxides as a benchmark A comparison study examines six different metal oxides (CuO, ZnO, Fe<sub>3</sub>O<sub>4</sub>, Co<sub>3</sub>O<sub>4</sub>, NiO, and α-MnO<sub>2</sub>) for the degradation of malachite green dye using four distinct processes. These processes are as follows: sonocatalysis (US/metal oxide), sonocatalysis under ultra-violet irradiation (US/metal oxide/UV), sonocatalysis in the presence of hydrogen peroxide (US/metal oxide/H<sub>2</sub>O<sub>2</sub>), and a combination of all these processes (US/metal oxide/UV/H<sub>2</sub>O<sub>2</sub>). The effective operating parameters, such as the dosage of metal oxide nanoparticles (MONPs), the type of the process, and the metal oxides' efficiency order, were studied. At the same reaction conditions, the sonophotocatalytic is the best process for all six MOsNPs, CuO was the better metal oxide than other MOsNPs, and at the sonocatalysis process, ZnO was the best metal oxide in other processes. It was found that the metal oxide order for sonocatalytic process is CuO > α-MnO<sub>2</sub> ≥ ZnO > NiO ≥ Fe<sub>3</sub>O<sub>4</sub> ≥ Co<sub>3</sub>O<sub>4</sub> within 15-45 min. The order of (US/metal oxide/UV) process is ZnO ≥ NiO ≥ α-MnO<sub>2</sub> > Fe<sub>3</sub>O<sub>4</sub> ≥ CuO <sub>≥</sub> Co<sub>3</sub>O<sub>4</sub> within 5-40 min. The order of (US/ MOsNPs/ H<sub>2</sub>O<sub>2</sub>) process is ZnO ≥ CuO ≥ α-MnO<sub>2</sub> ≥ NiO > Co<sub>3</sub>O<sub>4</sub> > Fe<sub>3</sub>O<sub>4</sub> within 5-20 min. The maximum removal efficiency order of the sonophotocatalytic process is ZnO ≥ CuO > α-MnO<sub>2</sub> > NiO > Fe<sub>3</sub>O<sub>4</sub> ≥ Co<sub>3</sub>O<sub>4</sub> within 2-8 min. The four processes degradation efficiency was in the order US/MOsNPs ˂ US/MOsNPs/UV ˂ US/MOsNPs/H<sub>2</sub>O<sub>2</sub> ˂ (UV/Ultrasonic/MOsNPs/H<sub>2</sub>O<sub>2</sub>). Complete degradation of MG was obtained at 0.05 g/L MONPs and 1 mM of H<sub>2</sub>O<sub>2</sub> using 296 W/L ultrasonic power and 15 W ultra-violet lamp (UV-C) within a reaction time of 8 min according to the MOsNPs type at the same sonophotocatalytic/H<sub>2</sub>O<sub>2</sub> reaction conditions. The US/metal oxide/UV/H<sub>2</sub>O<sub>2</sub> process is inexpensive, highly reusable, and efficient for degrading dyes in colored wastewater. Oxide ; Malachite green ; Non-blocking I/O ; Materials science ; Metal ; Inorganic chemistry ; Hydrogen peroxide ; Chemical engineering ; Catalysis ; Chemistry ; Metallurgy ; Adsorption Ultrasound and Cavitation Phenomena ; Advanced oxidation water treatment ; Advanced Photocatalysis Techniques
Authors: Chilou Zhou | Yingjie Ren | Xinrui Yan | Yiran Zheng | Baoqing Liu
Source: Energies (article, 2022-12-05)
Field: Materials Science — Metals and Alloys

A Bibliometric and Visualized Overview of Hydrogen Embrittlement from 1997 to 2022 The mechanical properties of materials deteriorate when hydrogen embrittlement (HE) occurs, seriously threatening the reliability and durability of the hydrogen system. Therefore, it is important to summarize the status and development trends of research on HE. This study reviewed 6676 publications concerned with HE from 1997 to 2022 based on the Web of Science Core Collection. VOSviewer was used to conduct the bibliometric analysis and produce visualizations of the publications. The results showed that the number of publications on HE increased after 2007, especially between 2017 and 2019. Japan was the country with the highest numbers of productive authors and citations of publications, and the total number of citations of Japanese publications was 24,589. Kyushu University was the most influential university, and the total number of citations of Kyushu University publications was 7999. Akiyama was the most prolific and influential author, publishing 88 publications with a total of 2565 citations. The USA, South Korea and some European countries are also leading in HE research; these countries have published more than 200 publications. It was also found that the HE publications generally covered five topics: “Hydrogen embrittlement in different materials”, “Effect of hydrogen on mechanical properties of materials”, “Effect of alloying elements or microstructure on hydrogen embrittlement”, “Hydrogen transport”, and “Characteristics and mechanisms of hydrogen related failures”. Research hotspots included “Fracture failure behavior and analysis”, “Microstructure”, “Hydrogen diffusion and transport”, “Mechanical properties”, “Hydrogen resistance”, and so on. These covered the basic methods and purposes of HE research. Finally, the distribution of the main subject categories of the publications was determined, and these categories covered various topics and disciplines. This study establishes valuable reference information for the application and development of HE research and provides a convenient resource to help researchers and scholars understand the development trends and research directions in this field. Hydrogen embrittlement ; Hydrogen ; Web of science ; Durability ; Embrittlement ; Microstructure ; Materials science ; Library science ; Metallurgy ; Environmental science ; Forensic engineering ; Engineering ; Chemistry ; Computer science ; Composite material ; MEDLINE ; Corrosion Hydrogen embrittlement and corrosion behaviors in metals ; Nuclear Materials and Properties ; Corrosion Behavior and Inhibition
Authors: Dan Wu | Dandan Han | Wenjuan Zhou | Stéphane Streiff | Andreï Y. Khodakov | Vitaly V. Ordomsky
Source: Catalysis Reviews (article, 2022-06-02)
Field: Chemistry — Organic Chemistry

Surface modification of metallic catalysts for the design of selective processes Fine-tuned interaction between reacting molecules and metal surface is of great importance in heterogeneous catalysis for the design of highly selective processes. Conventional strategies based on adjusting the intrinsic catalyst properties such as particle size, metal-support interaction and morphology suffer from complicated and time-consuming synthetic procedures. Recently, the modification of metal nanoparticles with non-metallic promoters has been demonstrated as an effective tool to regulate the interfacial environment of metallic catalysis. Herein, we will give an overview of recent progress in this area. A general analysis will be proposed about the electronic, steric effects and new functionalities imposed by non-metallic promoters of metal catalysts. The potential for the selectivity enhancement of the promoted metal catalysts in various industrially important reactions is discussed. Catalysis ; Metal ; Nanotechnology ; Steric effects ; Materials science ; Surface modification ; Selectivity ; Metal particle ; Selective surface ; Nanoparticle ; Heterogeneous catalysis ; Chemical engineering ; Combinatorial chemistry ; Chemistry ; Organic chemistry ; Metallurgy ; Engineering Nanomaterials for catalytic reactions ; Catalytic Processes in Materials Science ; Surface Chemistry and Catalysis