jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Dylan H. Ross | Ryan P. Seguin | Allison M. Krinsky | Libin Xu
Source: Journal of the American Society for Mass Spectrometry (article, 2022-05-12)
Field: Chemistry — Spectroscopy

High-Throughput Measurement and Machine Learning-Based Prediction of Collision Cross Sections for Drugs and Drug Metabolites Drug metabolite identification is a bottleneck of drug metabolism studies due to the need for time-consuming chromatographic separation and structural confirmation. Ion mobility-mass spectrometry (IM-MS), on the other hand, separates analytes on a rapid (millisecond) time scale and enables the measurement of collision cross section (CCS), a unique physical property related to an ion's gas-phase size and shape, which can be used as an additional parameter for identification of unknowns. A current limitation to the application of IM-MS to the identification of drug metabolites is the lack of reference CCS values. In this work, we assembled a large-scale database of drug and drug metabolite CCS values using high-throughput in vitro drug metabolite generation and a rapid IM-MS analysis with automated data processing. Subsequently, we used this database to train a machine learning-based CCS prediction model, employing a combination of conventional 2D molecular descriptors and novel 3D descriptors, achieving high prediction accuracies (0.8-2.2% median relative error on test set data). The inclusion of 3D information in the prediction model enables the prediction of different CCS values for different protomers, conformers, and positional isomers, which is not possible using conventional 2D descriptors. The prediction models, dmCCS, are available at https://CCSbase.net/dmccs_predictions. Chemistry ; Metabolite ; Drug discovery ; Biological system ; Throughput ; Cross-validation ; Millisecond ; Identification (biology) ; Computer science ; Artificial intelligence Mass Spectrometry Techniques and Applications ; Analytical Chemistry and Chromatography ; Metabolomics and Mass Spectrometry Studies
Authors: Yuqi Yang | Tonghao Shen | Xin Xu
Source: Chemical Science (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Towards the rational design of Pt-based alloy catalysts for the low-temperature water-gas shift reaction: from extended surfaces to single atom alloys The rational design of Pt-based catalysts for the low-temperature water-gas-shift (LT-WGS) reaction is an active research field because of its important role played in the fuel cell-based hydrogen economy, especially in mobile applications. Previous theoretical analyses have suggested that Pt alloys, leading to a weaker CO binding affinity than the Pt metal, could help alleviate CO poisoning and thus should be promising catalysts of the LT-WGS reaction. However, experimental research along this line was rather ineffective in the past decade. In the present work, we employed the state-of-the-art kinetic Monte Carlo (KMC) simulations to examine the influences of the electronic effect by introducing sub-surface alloys and/or core-shell structures, and the synergetic effect by introducing single atom alloys on the catalytic performance of Pt-alloy catalysts. Our KMC simulations have highlighted the importance of the OH binding affinity on the catalyst surfaces to reduce the barrier of water dissociation as the rate determining step, instead of the CO binding affinity as has been emphasized before in conventional mean-field kinetic models. Along this new direction of catalyst design, we found that Pt-Ru synergetic effects can significantly increase the activity of the Pt metal, leading to Ru<sub>1-3</sub>@Pt alloys with a tetrahedron site of one surface-three subsurface Ru atoms on the Pt host, showing a turnover frequency of about five orders of magnitude higher than the Pt metal. Alloy ; Catalysis ; Decomposition ; Water-gas shift reaction ; Activation barrier ; Rational design ; Atom (system on chip) ; Chemistry ; Materials science ; Physical chemistry ; Chemical engineering ; Computational chemistry ; Metallurgy ; Nanotechnology ; Organic chemistry ; Computer science Catalytic Processes in Materials Science ; Electrocatalysts for Energy Conversion ; Catalysts for Methane Reforming
Authors: Julia H. Yang | Tina Chen | Luis Barroso-Luque | Zinab Jadidi | Gerbrand Ceder
Source: npj Computational Materials (article, 2022-06-27)
Field: Materials Science — Materials Chemistry

Approaches for handling high-dimensional cluster expansions of ionic systems Abstract Disordered multicomponent systems attract great interest due to their engineering design flexibility and subsequent rich space of properties. However, detailed characterization of the structure and atomic correlations remains challenging and hinders full navigation of these complex spaces. A lattice cluster expansion is one tool to obtain configurational and energetic resolution. While in theory a cluster expansion can be applied to any system of any dimensionality, the method has primarily been used in binary systems or ternary alloys. Here we apply cluster expansions in high-component ionic systems, setting up the largest cluster expansion ever attempted to our knowledge. In doing so, we address and discuss challenges specific to high-component ionic systems, namely charge state assignments, structural relaxations, and rank-deficient systems. We introduce practical procedures to make the fitting and analysis of complex systems tractable, providing guidance for future computational studies of disordered ionic systems. Cluster expansion ; Cluster (spacecraft) ; Ternary operation ; Computer science ; Curse of dimensionality ; Complex system ; Ionic bonding ; Component (thermodynamics) ; Statistical physics ; Flexibility (engineering) ; Lattice (music) ; Binary number ; Computational science ; Physics ; Mathematics ; Ion ; Artificial intelligence ; Thermodynamics Machine Learning in Materials Science ; Electronic and Structural Properties of Oxides ; X-ray Diffraction in Crystallography
Authors: Teng Zheng | Marcin Runowski | P. Rodríguez‐Hernández | Alfonso Muñoz | F. J. Manjón | Małgorzata Sójka | Markus Suta | Eugeniusz Zych | Stefan Lis | V. Lavı́n
Source: Acta Materialia (article, 2022-03-25)
Field: Materials Science — Materials Chemistry

Pressure-driven configurational crossover between 4f7 and 4f65d1 States – Giant enhancement of narrow Eu2+ UV-Emission lines in SrB4O7 for luminescence manometry Materials science ; Luminescence ; Emission spectrum ; Excited state ; Optoelectronics ; Quenching (fluorescence) ; Analytical Chemistry (journal) ; Spectral line ; Optics ; Atomic physics ; Chemistry ; Physics ; Fluorescence Luminescence Properties of Advanced Materials ; Electronic and Structural Properties of Oxides ; Perovskite Materials and Applications
Authors: Meizhen Zhang | Qian Yu | Jiaqi Guo | Bo Wu | Xianming Kong
Source: Biosensors (review, 2022-10-28)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Review of Thin-Layer Chromatography Tandem with Surface-Enhanced Raman Spectroscopy for Detection of Analytes in Mixture Samples In the real world, analytes usually exist in complex systems, and this makes direct detection by surface-enhanced Raman spectroscopy (SERS) difficult. Thin layer chromatography tandem with SERS (TLC-SERS) has many advantages in analysis such as separation effect, instant speed, simple process, and low cost. Therefore, the TLC-SERS has great potential for detecting analytes in mixtures without sample pretreatment. The review demonstrates TLC-SERS applications in diverse analytical relevant topics such as environmental pollutants, illegal additives, pesticide residues, toxic ingredients, biological molecules, and chemical substances. Important properties such as stationary phase, separation efficiency, and sensitivity are discussed. In addition, future perspectives for improving the efficiency of TLC-SERS in real sample detecting are outlined. Analyte ; Surface-enhanced Raman spectroscopy ; Chromatography ; Chemistry ; Raman spectroscopy ; Tandem ; Thin-layer chromatography ; Sample preparation ; Analytical Chemistry (journal) ; Nanotechnology ; Materials science ; Raman scattering Gold and Silver Nanoparticles Synthesis and Applications ; Dye analysis and toxicity ; Identification and Quantification in Food
Authors: Pan Li | Ying Xin | Hanxue Zhang | Fuzhen Yang | Ahui Tang | Dongxu Han | Junxiu Jia | Jin Wang | Zhenguo Li | Zhaoliang Zhang
Source: Frontiers in Chemistry (review, 2022-10-17)
Field: Materials Science — Materials Chemistry

Recent progress in performance optimization of Cu-SSZ-13 catalyst for selective catalytic reduction of NOx Nitrogen oxides (NO <sub><i>x</i></sub> ), which are the major gaseous pollutants emitted by mobile sources, especially diesel engines, contribute to many environmental issues and harm human health. Selective catalytic reduction of NO <sub><i>x</i></sub> with NH<sub>3</sub> (NH<sub>3</sub>-SCR) is proved to be one of the most efficient techniques for reducing NO <sub><i>x</i></sub> emission. Recently, Cu-SSZ-13 catalyst has been recognized as a promising candidate for NH<sub>3</sub>-SCR catalyst for reducing diesel engine NO <sub><i>x</i></sub> emissions due to its wide active temperature window and excellent hydrothermal stability. Despite being commercialized as an advanced selective catalytic reduction catalyst, Cu-SSZ-13 catalyst still confronts the challenges of low-temperature activity and hydrothermal aging to meet the increasing demands on catalytic performance and lifetime. Therefore, numerous studies have been dedicated to the improvement of NH<sub>3</sub>-SCR performance for Cu-SSZ-13 catalyst. In this review, the recent progress in NH<sub>3</sub>-SCR performance optimization of Cu-SSZ-13 catalysts is summarized following three aspects: 1) modifying the Cu active sites; 2) introducing the heteroatoms or metal oxides; 3) regulating the morphology. Meanwhile, future perspectives and opportunities of Cu-SSZ-13 catalysts in reducing diesel engine NO <sub><i>x</i></sub> emissions are discussed. Catalysis ; NOx ; Selective catalytic reduction ; Heteroatom ; Diesel fuel ; Diesel engine ; Hydrothermal circulation ; Chemical engineering ; Chemistry ; Materials science ; Waste management ; Organic chemistry ; Combustion ; Engineering ; Automotive engineering Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Nanomaterials for catalytic reactions
Authors: Dongliang Wang | Lizhi Sheng | Meihui Jiang | Xin Jin | Xinru Lin | Sang‐Young Lee | Junyou Shi | Wenshuai Chen
Source: Battery energy (article, 2022-08-08)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Density and porosity optimization of graphene monoliths with high mass‐loading for high‐volumetric‐capacitance electrodes Abstract Improving the volumetric capacitance of graphene materials for supercapacitors without sacrificing their rate capability, especially at high mass‐loading, is a challenge because of the sluggish electrochemical kinetics of compact graphene electrodes. Here, a compact graphene monolith (dense graphene ribbons [DGRs]‐0.6) was fabricated by using graphene oxide ribbons as building blocks and deliberately harmonizing the graphene primitive unit structure and interlayer spacing. The DGRs‐0.6 contained abundant oxygen‐containing functional groups and a highly interconnected pore structure, resulting in a large ion‐accessible surface area, a high packing density, and fast electron/ion transport pathways. The DGRs‐0.6 electrode exhibited a volumetric capacitance of 316 F cm –3 , a rate capability of 220 F cm –3 at 100 A g –1 , and ultralong cycling stability. For a mass loading of 11 mg cm −2 , the DGRs‐0.6 delivered volumetric capacitances of 150 F cm −3 at 1 A g −1 and 109 F cm −3 at 50 A g −1 . The good rate capability and volumetric capacitance of DGRs‐0.6 under high mass loading demonstrate its potential as a supercapacitor electrode for practical applications. Graphene ; Materials science ; Capacitance ; Supercapacitor ; Electrode ; Monolith ; Oxide ; Porosity ; Electrochemistry ; Current density ; Nanotechnology ; Horizontal scan rate ; Chemical engineering ; Composite material ; Chemistry ; Cyclic voltammetry Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; Graphene research and applications
Authors: Assaf A. Gilad | Amnon Bar‐Shir | Alexander R. Bricco | Zinia Mohanta | Michael T. McMahon
Source: NMR in Biomedicine (review, 2022-02-11)
Field: Materials Science — Materials Chemistry

Protein and peptide engineering for chemical exchange saturation transfer imaging in the age of synthetic biology At the beginning of the millennium, the first chemical exchange saturation transfer (CEST) contrast agents were bio-organic molecules. However, later, metal-based CEST agents (paraCEST agents) took center stage. This did not last too long as paraCEST agents showed limited translational potential. By contrast, the CEST field gradually became dominated by metal-free CEST agents. One branch of research stemming from the original work by van Zijl and colleagues is the development of CEST agents based on polypeptides. Indeed, in the last 2 decades, tremendous progress has been achieved in this field. This includes the design of novel peptides as biosensors, genetically encoded recombinant as well as synthetic reporters. This was a result of extensive characterization and elucidation of the theoretical requirements for rational designing and engineering of such agents. Here, we provide an extensive overview of the evolution of more precise protein-based CEST agents, review the rationalization of enzyme-substrate pairs as CEST contrast enhancers, discuss the theoretical considerations to improve peptide selectivity, specificity and enhance CEST contrast. Moreover, we discuss the strong influence of synthetic biology on the development of the next generation of protein-based CEST contrast agents. Protein engineering ; Peptide ; Saturation (graph theory) ; Chemistry ; Biophysics ; Biochemistry ; Biology ; Enzyme ; Mathematics Lanthanide and Transition Metal Complexes ; Electron Spin Resonance Studies ; Radiopharmaceutical Chemistry and Applications
Authors: Josè Carlos Madrid Madrid | Junko Matsuda | Kwati Leonard | Hiroshige Matsumoto | Kulbir Kaur Ghuman
Source: Journal of Materials Chemistry A (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Molecular dynamics study of oxygen-ion diffusion in yttria-stabilized zirconia grain boundaries This work focuses on understanding the oxygen-ion transport through the mixed Grain Boundaries (GBs) present in yttria-stabilized zirconia (YSZ), a common solid oxide fuel cells (SOFCs) electrolyte. Yttria-stabilized zirconia ; Grain boundary ; Cubic zirconia ; Materials science ; Electrolyte ; Oxygen ; Diffusion ; Oxide ; Solid oxide fuel cell ; Grain size ; Ion ; Work (physics) ; Fuel cells ; Chemical engineering ; Inorganic chemistry ; Chemical physics ; Ceramic ; Metallurgy ; Chemistry ; Microstructure ; Physical chemistry ; Thermodynamics ; Electrode Advancements in Solid Oxide Fuel Cells ; Electronic and Structural Properties of Oxides ; Nuclear materials and radiation effects
Authors: Kadda Hachem | Maria Jade Catalan Opulencia | Walid Kamal Abdelbasset | А В Севбитов | O. R. Kuzichkin | Abdullah Mohamed | Sahar Moazen Rad | Aref Salehi | Jupinder Kaur | Ravinder Kumar | Andrew Ng Kay Lup | Ali Arian Nia
Source: Journal of Molecular Liquids (article, 2022-03-29)
Field: Materials Science — Materials Chemistry

RETRACTED: Anti-inflammatory effect of functionalized sulfasalazine boron nitride nanocages on cardiovascular disease and breast cancer: An in-silico simulation This article has been retracted: please see Elsevier Policy on Article Withdrawal ( https://www.elsevier.com/ locate/withdrawalpolicy ). This article has been retracted at the request of the Editor-in-Chief. In investigating concerns brought up regarding inappropriate citations within the article, the editor reached out to the authors for an explanation. Post-publication, the editor also discovered suspicious changes in authorship between the original submission and the revised version of this paper. In summary, two authors were removed from the paper (including the original First Author). Subsequently, the author’s names Kadda Hachem (New First Author and Corresponding Author), Maria Jade Catalan Opulencia, Walid Kamal Abdelbasset, Andrey Sevbitov, Oleg R.Kuzichkin, Abdullah Mohamed and Sahar Moazen Rad (New Corresponding Author) were all added to the revised paper without explanation and without the exceptional approval by the journal Editor, which is contrary to the journal policy on changes to authorship. The authors failed to provide a satisfactory explanation to the above points. Overall, the Editor feels that the findings of the manuscript cannot be relied upon, and the article needs to be retracted. Nanocages ; Sulfasalazine ; Chemistry ; Density functional theory ; Pharmacology ; Binding energy ; Computational chemistry ; Medicine ; Internal medicine ; Biochemistry ; Disease Boron and Carbon Nanomaterials Research ; Nanoparticle-Based Drug Delivery ; Graphene and Nanomaterials Applications
Authors: Alexandros El Sachat | Peng Xiao | Davide Donadio | Frédéric Bonell | Marianna Sledzinska | A. Marty | Céline Vergnaud | H. Boukari | Matthieu Jamet | Guillermo Arregui | Zekun Chen | F. Alzina | Clivia M. Sotomayor Torres | Emigdio Chávez‐Ángel
Source: npj 2D Materials and Applications (article, 2022-05-23)
Field: Materials Science — Materials Chemistry

Effect of crystallinity and thickness on thermal transport in layered PtSe2 Abstract We present a comparative investigation of the influence of crystallinity and film thickness on the acoustic and thermal properties of layered PtSe 2 films of varying thickness (1–40 layers) using frequency-domain thermo-reflectance, low-frequency Raman, and pump-probe coherent phonon spectroscopy. We find ballistic cross-plane heat transport up to ~30 layers PtSe 2 and a 35% reduction in the cross-plane thermal conductivity of polycrystalline films with thickness larger than 20 layers compared to the crystalline films of the same thickness. First-principles calculations further reveal a high degree of thermal conductivity anisotropy and a remarkable large contribution of the optical phonons to the thermal conductivity in bulk (~20%) and thin PtSe 2 films (~30%). Moreover, we show strong interlayer interactions in PtSe 2 , short acoustic phonon lifetimes in the range of picoseconds, an out-of-plane elastic constant of 31.8 GPa, and a layer-dependent group velocity ranging from 1340 ms −1 in bilayer to 1873 ms −1 in eight layers of PtSe 2 . The potential of tuning the lattice thermal conductivity of layered materials with the level of crystallinity and the real-time observation of coherent phonon dynamics open a new playground for research in 2D thermoelectric devices and provides guidelines for thermal management in 2D electronics. Phonon ; Thermal conductivity ; Materials science ; Crystallinity ; Raman spectroscopy ; Crystallite ; Anisotropy ; Condensed matter physics ; Thermoelectric effect ; Thin film ; Bilayer ; Optics ; Composite material ; Nanotechnology ; Chemistry ; Thermodynamics Thermal properties of materials ; Advanced Thermoelectric Materials and Devices ; Thermography and Photoacoustic Techniques
Authors: Digby D. Macdonald | George R. Engelhardt | Andrei Petrov
Source: Corrosion and Materials Degradation (review, 2022-08-31)
Field: Materials Science — Materials Chemistry

A Critical Review of Radiolysis Issues in Water-Cooled Fission and Fusion Reactors: Part I, Assessment of Radiolysis Models A critical review is presented on modeling of the radiolysis of the coolant water in nuclear power reactors with emphasis on ITER. The review is presented in two parts: In Part I, we assess previous work in terms of compliance with important chemical principles and conclude that no model proposed to date is completely satisfactory, in this regard. Thus, some reactions that have been proposed in various radiolysis models are not elementary in nature and can be decomposed into two or more elementary reactions, some of which are already included in the models. These reactions must be removed in formulating a viable model. Furthermore, elementary reactions between species of like charge are also commonly included, but they can be discounted upon the basis of Coulombic repulsion under the prevailing conditions (T &lt; 350 °C) and must also be removed. Likewise, it is concluded that the current state of knowledge with respect to radiolytic yields (i.e., G-values) is also unsatisfactory. More work is required to ensure that the yields used in radiolysis models are truly “primary” yields corresponding to a time scale of nanoseconds or less. This is necessary to ensure that the impact of the reactions that occur outside of the spurs (ionizing particle tracks in the medium) are not counted twice. In Part II, the authors review the use of the radiolysis models coupled with electrochemical models to predict the water chemistry, corrosion potential, crack growth rate in Type 304 SS, and accumulated damage in the coolant circuits of boiling water reactors, pressurized water reactors, and the test fusion reactor, ITER. Based on experience with fission reactors, the emphasis should be placed on the control of the electrochemical corrosion potential because it is the parameter that best describes the state of corrosion in coolant circuits. Radiolysis ; Coolant ; Nuclear engineering ; Chemistry ; Nuclear physics ; Physics ; Physical chemistry ; Aqueous solution ; Engineering Nuclear Materials and Properties ; Nuclear reactor physics and engineering ; Radioactive element chemistry and processing
Authors: Jinglian Du | Oleksandr I. Malyi | Shun‐Li Shang | Yi Wang | Xingang Zhao | Fei Liu | Alex Zunger | Zi‐Kui Liu
Source: Materials Today Physics (article, 2022-08-05)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Density functional thermodynamic description of spin, phonon and displacement degrees of freedom in antiferromagnetic-to-paramagnetic phase transition in YNiO3 Antiferromagnetism ; Condensed matter physics ; Phonon ; Paramagnetism ; Density functional theory ; Degrees of freedom (physics and chemistry) ; Phase transition ; Materials science ; Spin (aerodynamics) ; Physics ; Thermodynamics ; Quantum mechanics Magnetic and transport properties of perovskites and related materials ; Multiferroics and related materials ; Advanced Condensed Matter Physics