jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Venkata Shetty | Sumana Y. Kotian | K. M. Lokanatha | Lokanath K. Neratur | Shilpa Umesh | Somashekar Rudrappa | L Zhang | X Li | M Yang | W Chen | K Liu | Z Wei | Z Yang | K Li | R Sommerville | P Zhu | M Rajaeifar | O Heidrich | V Goodship | E Kendrick | M Armand | J Tarascon | P Pintauro | H; Liang | L Jia | F Chen | X Qiu | S Liu | D Xu | N Nitta | G Yushin | X Zhang | T Verhallen | F Labohm | M Wagemaker | N Chawla | A Chamaani | M Safa | M Herndon | B El-Zahab | X Wu | F Kang | W Duan | J Li | T Toma | R Maezono | K Hongo | K Bazzi | M Nazri | V Naik | V Garg | A Oliveira | P Vaishnava | G Nazri | R Naik | S Kim | M Naguib | M Zhao | C Zhang | H Jung | M Barsoum | Y Gogotsi | A Streitwieser | A Kumar | O Jayakumar | N Kuganathan | S Ganeshalingam | A Chroneos | H Nakajima | M Yasuda | A Baba | R Gaillac | P Pullumbi | F Coudert | Q Guo | K Lau | R Pandey | V Manju | V Hegde | P Vajeeston | F Bianchini | H Fjellvg | A Gencer | G Surucu | A Jain | S Ong | G Hautier | W Richards | S Dacek | S Cholia | D Gunter | D Skinner | G Ceder | K Persson
Source: Biointerface Research in Applied Chemistry (article, 2022-03-30)
Field: Materials Science — Polymers and Plastics

Synthesis, Structure, Elastic, Electric and Charge Storage Capacity of Li6O6 Crystals The Li6O6 is synthesized by employing a simple procedure and studying the single-crystal structure. The prepared sample belongs to a monoclinic crystal system with a P21/n space group, and the cell parameters a= 8.485(3) Å, b=10.237(3) Å, c=11.946(4) Å, β=96.208°, and Z=4. Characterization studies of this material indicate a weak energy storage density. Further, the elastic constants and other physical parameters are computed using dynamic molecular study and compared with Li-O-based compounds to understand the compound better. The dielectric constant, conductivity, and dielectric loss were determined as a function of ac frequency and varying temperature, and the results were analyzed. Monoclinic crystal system ; Dielectric ; Materials science ; Space charge ; Conductivity ; Characterization (materials science) ; Crystal (programming language) ; Single crystal ; Crystal structure ; Charge (physics) ; Crystallography ; Analytical Chemistry (journal) ; Chemistry ; Physical chemistry ; Nanotechnology ; Optoelectronics ; Organic chemistry ; Physics Synthesis and properties of polymers ; Advanced Battery Materials and Technologies ; Nonlinear Optical Materials Research
Authors: Junyoung Heo | Dong-Jun Kim | Hyesung Choi | Sungin Kim | Hoje Chun | Cyril F. Reboul | Cong T. S. Van | Dominika Elmlund | Soonmi Choi | Kihyun Kım | Young‐Gil Park | Hans Elmlund | Byungchan Han | Jungwon Park
Source: Research Square (preprint, 2022-10-10)
Field: Materials Science — Materials Chemistry

Method for 3D atomic structure determination of multi-element nanoparticles with graphene liquid-cell TEM Abstract Determining the 3D atomic structures of multi-element nanoparticles in their native liquid environment is crucial to understanding their physicochemical properties. We here introduce a 3D atomic structure determination method for multi-element nanoparticle systems. The method, which is based on low-pass filtration and initial 3D model generation customized for different types of multi-element systems, enables reconstruction of high-resolution 3D Coulomb density maps for ordered and disordered multi-element systems and classification of the heteroatom type. Using high-resolution image datasets obtained from TEM simulations of PbSe, CdSe, and FePt nanoparticles that are structurally relaxed with first-principles calculations in the graphene liquid cell, we show that the types and positions of the constituent atoms are precisely determined with root mean square displacement (RMSD) values less than 24 pm. Our study suggests that it is possible to investigate the 3D atomic structures of synthesized multi-element nanoparticles in liquid phase. Nanoparticle ; Graphene ; Materials science ; Tetrahedron ; Resolution (logic) ; Element (criminal law) ; Structural element ; Nanotechnology ; Chemical physics ; Crystallography ; Chemistry ; Computer science ; Composite material Quantum Dots Synthesis And Properties ; Advanced Electron Microscopy Techniques and Applications ; Copper-based nanomaterials and applications
Authors: Daniel Gaissmaier | Matthias van den Borg | Donato Fantauzzi | Timo Jacob
Source: ChemRxiv (preprint, 2022-02-23)
Field: Materials Science — Materials Chemistry

KVIK Optimiser - An Enhanced ReaxFF Force Field Training Approach In this work, we demonstrate the superior exploration capabilities of the population-based methods over the sequential one-parameter parabolic interpolation (SOPPI) approach to optimise ReaxFF force field parameters. Evolutionary algorithms (EAs) are heuristic-based approaches using a population of concurrent models in the search space to evolve towards the global best through stochastic operations. The parallelisation of EAs scales almost linearly, and no differentiable objective function is required. These methods were tested for their search performance and convergence behaviour on different multi-dimensional, multimodal benchmark functions. The developed KVIK (Icelandic for: dynamic, in motion) optimisation framework features an extended training 1routine designed to parameterise solid-state systems efficiently. The optimisation routine was applied to train a reactive force field potential for metallic lithium and sodium and their interaction parameters. The KVIK-optimised ReaxFF potential function parameter set reproduces relative energy results from the density functional theory (DFT) reference data set within the standard deviation range established using the error estimation routine provided by the BEEF-vdW density functional. Finally, thermodynamically and kinetically driven surface growth phenomena on metallic Li- and Na-electrodes were investigated using coupled ReaxFF/Monte Carlo (MC) approaches. ReaxFF ; Force field (fiction) ; Density functional theory ; Computer science ; Population ; Simulated annealing ; Mathematical optimization ; Benchmark (surveying) ; Statistical physics ; Algorithm ; Mathematics ; Molecular dynamics ; Physics ; Computational chemistry ; Artificial intelligence ; Chemistry Machine Learning in Materials Science ; Electrocatalysts for Energy Conversion ; Fuel Cells and Related Materials
Authors: Liang Zhao | Wenjin Luo | Zhijing Huang | Zihan Yan | Hui Jia | Wei Pei | Yusong Tu
Source: arXiv (Cornell University) (preprint, 2022-09-02)
Field: Materials Science — Materials Chemistry

Oxygen dissociation on the C3N monolayer: A first-principles study The oxygen dissociation and the oxidized structure on the pristine C3N monolayer in exposure to air are the inevitably critical issues for the C3N engineering and surface functionalization yet have not been revealed in detail. Using the first-principles calculations, we have systematically investigated the possible O2 adsorption sites, various O2 dissociation pathways and the oxidized structures. It is demonstrated that the pristine C3N monolayer shows more O2 physisorption sites and exhibits stronger O2 adsorption than the pristine graphene. Among various dissociation pathways, the most preferable one is a two-step process involving an intermediate state with the chemisorbed O2 and the barrier is lower than that on the pristine graphene, indicating that the pristine C3N monolayer is more susceptible to oxidation than the pristine graphene. Furthermore, we found that the most stable oxidized structure is not produced by the most preferable dissociation pathway but generated from a direct dissociation process. These results can be generalized into a wide range of temperatures and pressures using ab initio atomistic thermodynamics. Our findings deepen the understanding of the chemical stability of 2D crystalline carbon nitrides under ambient conditions, and could provide insights into the tailoring of the surface chemical structures via doping and oxidation. Monolayer ; Dissociation (chemistry) ; Physisorption ; Graphene ; Adsorption ; Chemical physics ; Oxygen ; Ab initio ; Ab initio quantum chemistry methods ; Materials science ; Chemistry ; Chemical engineering ; Photochemistry ; Computational chemistry ; Nanotechnology ; Molecule ; Physical chemistry ; Organic chemistry Graphene research and applications ; 2D Materials and Applications ; Boron and Carbon Nanomaterials Research
Authors: Reshma R. Rao | Iris C. G. van den Bosch | Christoph Baeumer
Source: University of Twente Research Information (preprint, 2022-12-09)
Field: Chemistry — Electrochemistry

Operando X-ray characterization of interfacial charge transfer and structural rearrangements Key technologies in energy conversion and storage, sensing and chemical synthesis rely on a detailed knowledge about charge transfer processes at electrified solid-liquid interfaces. However, these interfaces continuously evolve as a function of applied potentials, ionic concentrations and time. We therefore need to characterize chemical composition, atomic arrangement and electronic structure of both the liquid and the solid side of the interface under operating conditions. In this chapter, we discuss the state-of-the-art X-ray based spectroscopy and diffraction approaches for such 'operando' characterization. We highlight recent examples from literature and demonstrate how X-ray absorption spectroscopy, X-ray photoelectron spectroscopy and surface X-ray diffraction can reveal the required interface-sensitive information. Characterization (materials science) ; X-ray photoelectron spectroscopy ; Diffraction ; Spectroscopy ; Absorption spectroscopy ; Materials science ; Absorption (acoustics) ; Ionic bonding ; Chemical state ; X-ray absorption spectroscopy ; Chemistry ; Chemical physics ; Nanotechnology ; Analytical Chemistry (journal) ; Chemical engineering ; Optics ; Physics ; Organic chemistry ; Ion Electrochemical Analysis and Applications ; Iron oxide chemistry and applications ; Electronic and Structural Properties of Oxides
Authors: Subhankar Maity
Source: Journal of Polymer Science and Engineering (review, 2022-12-02)
Field: Materials Science — Polymers and Plastics

Reaction mechanism and kinetics of in-situ polymerization of pyrrole onto textiles: A review Research into electro-conductive textiles based on conductive polymers like polypyrrole has increased in recent years due to their high potential applications in various fields. Conductive polymers behave like insulators in their neutral states, with typical electrical conductivity in the range 10–10 to 10–25 Scm–1. These neutral polymers can be converted into semi-conductive or conductive states with conductivities ranging from 1 Scm–1 to 10–4 Scm–1 through chemical or electro-chemical redox reactions. By applying these polymers to a textile surface, we can obtain novel composites that are strong, flexible, lightweight, and highly electroconductive. These textile composites are suitable for applications such as heating pads, sensors, corrosion-protecting materials, actuators, electrochromic devices, EMI shielding, etc. The methods of application of conductive polymers onto the textile surface, such as in-situ chemical, in-situ electrochemical, in-situ vapor phase, in-situ polymerization in a supercritical fluid, and solution coating processes, are described here briefly. The merits and demerits of these methods are mentioned here. The reaction mechanisms of chemical and electrochemical polymerization proposed by the different researchers are described. Different factors affecting the kinetics of chemical and electrochemical polymerization are accounted for. The influence of textile materials on the kinetics of chemical polymerization is reviewed and reported. Kinetics ; Polymerization ; Pyrrole ; In situ ; Mechanism (biology) ; Polymer science ; Polymer chemistry ; Chemistry ; In situ polymerization ; Materials science ; Chemical engineering ; Polymer ; Organic chemistry ; Engineering ; Philosophy Conducting polymers and applications ; Fiber-reinforced polymer composites
Authors: Joakim Halldin Stenlid | Verena Streibel | Tej S. Choksi | Frank Abild‐Pedersen
Source: ChemRxiv (preprint, 2022-10-24)
Field: Materials Science — Materials Chemistry

Assessing Catalytic Rates of Bimetallic Nanoparticles with Active Site Specificity - A Case Study using NO Decomposition Bimetallic alloys have emerged as an important class of catalytic materials, spanning a wide range of shapes, sizes, and compositions. The combinatorics across this wide materials space makes predicting catalytic turnovers of individual active sites challenging. Herein, we introduce the stability of active sites as a descriptor for site-resolved reaction rates. The site stability unifies structural and compositional variations in a single descriptor. We compute this descriptor using coordination-based models trained with DFT calculations. Our approach enables instantaneous predictions of catalytic turnovers for nanostructures up to 12 nm in size. Using NO decomposition as probe reaction, we identify sites on Au-Pt nanoparticles that, because of local structure and composition, yield one-to-two orders of magnitude increase in rate compared to sites on monometallic Pt. By prescribing specific sizes, morphologies, and compositions of optimal catalytic nanoparticles, our method guides experiments towards designing bimetallic catalysts with optimal turnovers. Bimetallic strip ; Catalysis ; Decomposition ; Nanoparticle ; Yield (engineering) ; Active site ; Materials science ; Stability (learning theory) ; Biological system ; Nanotechnology ; Chemistry ; Computer science ; Organic chemistry ; Composite material ; Machine learning Machine Learning in Materials Science ; Nanocluster Synthesis and Applications ; Quantum Dots Synthesis And Properties
Authors: ZEXUAN WEI
Source: Institutional Repositories DataBase (IRDB) (article, 2022-09-22)
Field: Chemistry — Organic Chemistry

Shape-controlled Self-assembled Fullerene Nanostructures: Applications on VOC Sensing and Electrode Materials for Supercapacitor UTokyo Repositoryは本学で生産されたさまざまな学術成果を電子的形態で集中的に蓄積・保存し、世界に発信することを目的としたインターネット上の発信拠点です。 The UTokyo Repository is the system to store and provide digital resources created by members of the University of Tokyo. Its main purpose is to develop digital collections, make them available online, and preserve them for long-term access. Supercapacitor ; Electrode ; Fullerene ; Carbon fibers ; Carbon nanotube Fullerene Chemistry and Applications ; Carbon Nanotubes in Composites ; Graphene research and applications
Authors: Nora Zimmerli | Christoph R. Müller | Paula M. Abdala
Source: ChemRxiv (preprint, 2022-05-16)
Field: Materials Science — Materials Chemistry

Uncovering the Structure of Heterogeneous Catalysts Using Atomic Pair Distribution Function Analysis Heterogeneous catalysts are complex materials, often containing multiple atomic species and phases with various degrees of structural order. The identification of structure – performance relationships that rely on the availability of advanced structural characterization tools, is key for a rational catalyst design. Structural descriptors in catalysts can be defined over different length scales from several Å up to several nanometers (crystalline structure), requiring structural characterization techniques covering these different length scales. Pair distribution function (PDF) analysis is a powerful method to extract structural information spanning from the atomic to the nanoscale under in situ or operando conditions. We discuss recent advances using PDF to provide insight into the atomic-to-nanoscale structure of heterogeneous catalysts. Characterization (materials science) ; Pair distribution function ; Nanoscopic scale ; Catalysis ; Atomic units ; Nanotechnology ; Nanometre ; Materials science ; Function (biology) ; Heterogeneous catalysis ; Biological system ; Chemical physics ; Chemistry ; Mathematics ; Physics ; Biology ; Organic chemistry X-ray Diffraction in Crystallography ; Zeolite Catalysis and Synthesis ; Machine Learning in Materials Science
Authors: Seol A Jang | Jung-Eun Cha | Seung Jae Moon | Justin Georg Albers | Min Ho Seo | Young Woo Choi | Jong Hak Kim
Source: Membranes (article, 2022-12-19)
Field: Chemistry — Organic Chemistry

Experimental and Computational Approaches to Sulfonated Poly(arylene ether sulfone) Synthesis Using Different Halogen Atoms at the Reactive Site Engineering thermoplastics, such as poly(arylene ether sulfone), are more often synthesized using F-containing monomers rather than Cl-containing monomers because the F atom is considered more electronegative than Cl, leading to a better condensation polymerization reaction. In this study, the reaction's spontaneity improved when Cl atoms were used compared to the case using F atoms. Specifically, sulfonated poly(arylene ether sulfone) was synthesized by reacting 4,4'-dihydroxybiphenyl with two types of biphenyl sulfone monomers containing Cl and F atoms. No significant difference was observed in the structural, elemental, and chemical properties of the two copolymers based on nuclear magnetic resonance spectroscopy, Fourier transform infrared spectroscopy, thermogravimetric analysis, X-ray diffraction, transmission electron microscopy, and electrochemical impedance spectroscopy. However, the solution viscosity and mechanical strength of the copolymer synthesized with the Cl-terminal monomers were slightly higher than those of the copolymer synthesized with the F-terminal monomers due to higher reaction spontaneity. The first-principle study was employed to elucidate the underlying mechanisms of these reactions. Arylene ; Sulfone ; Ether ; Halogen ; Polymer chemistry ; Materials science ; Chemistry ; Organic chemistry ; Aryl Sulfur-Based Synthesis Techniques ; Organic and Inorganic Chemical Reactions ; Chemical Synthesis and Reactions
Authors: Guangjing Li | Patricia Poths | Tsugunosuke Masubuchi | Harry W. T. Morgan | Anastassia N. Alexandrova | Scott L. Anderson
Source: Research Square (preprint, 2022-02-15)
Field: Materials Science — Materials Chemistry

Got Coke? Self-Limiting Poisoning Makes an Ultra Stable and Selective Sub-nano Cluster Catalyst. Abstract Supported sub-nano clusters hold great promise as economical and highly active catalysts. However, they tend to deactivate rapidly by poisoning and sintering, impeding their widespread use. We find that self-limiting poisoning can stabilize and promote cluster catalysis, i.e., poisoning is not always detrimental, but can sometimes be exploited. Specifically, Pt-Ge alloy clusters supported on alumina undergo slow coking (carbon deposition) under conditions of thermal dehydrogenation, yet preserve strong binding sites. For the case of Pt4Ge/alumina, theory shows a number of thermally populated isomers, one of which catalyzes carbon deposition. Because the clusters are fluxional at high temperatures, this isomer acts as a gateway, slowly converting all the clusters to Pt4GeC2. The surprising result is that Pt4GeC2 is highly catalytically active and selective against further coking, i.e., coking produces functional, stable catalytic clusters. Ge and C2 have synergistic electronic effects, leading to efficient and highly selective catalytic dehydrogenation that stops at alkenes, and improving stability. Thus, under reaction conditions, the clusters develop into a robust catalyst, suggesting an approach to practicable cluster catalysis. Limiting ; Coke ; Cluster (spacecraft) ; Catalysis ; Nano- ; Self limiting ; Materials science ; CO poisoning ; Nanotechnology ; Chemical engineering ; Chemistry ; Metallurgy ; Computer science ; Engineering ; Composite material ; Organic chemistry ; Medicine ; Mechanical engineering ; Operating system Catalytic Processes in Materials Science ; Catalysis and Hydrodesulfurization Studies ; Electrocatalysts for Energy Conversion
Authors: Shuang Han | Steen Lysgaard | Tejs Vegge | Heine Anton Hansen
Source: ChemRxiv (preprint, 2022-08-05)
Field: Materials Science — Materials Chemistry

Rapid and accurate mapping of reaction condition-dependent alloy phase diagrams via Bayesian evolutionary multitasking Many global optimization tasks have partially or completely shared search spaces. This is particularly common in computational heterogeneous catalysis, where catalysts are optimized to their lowest-energy configurations under various idealized chemical conditions to construct phase diagrams. If each task represents the global optimization under a unique reaction condition, all tasks essentially shares the same configurational search space as well as the same black-box function that takes as input the configuration and returns the relaxed energy obtained by an expensive electronic structure calculation. Bayesian optimization represents an efficient paradigm for solving a single global optimization task of an expensive black-box function. Evolutionary multitasking is a newly emerging paradigm for solving multiple global optimization tasks simultaneously. Here we present a Bayesian evolutionary multitasking (BEM) framework combining the best of the two paradigms. As a case study, we aim to derive the phase diagram of Pt-doped Ni nanoparticles covering a wide variety of steam methane reforming conditions. By integrating knowledge such as graph theory and lattice symmetry, the BEM framework as a whole can significantly accelerate the mapping of phase diagrams for very complex heterogeneous systems. The efficient calculation of surface free energies of low index facets in the reactive catalyst environment provides insight into catalyst deactivation through coking and sulfur poisoning. Human multitasking ; Computer science ; Bayesian optimization ; Theoretical computer science ; Artificial intelligence Machine Learning in Materials Science ; Electrocatalysts for Energy Conversion ; Catalysis and Hydrodesulfurization Studies
Authors: Andrew Rosen | Sudarshan Vijay | Kristin A. Persson
Source: ChemRxiv (preprint, 2022-09-22)
Field: Materials Science — Materials Chemistry

Free-Atom-Like d States Beyond the Dilute Limit of Single-Atom Alloys Through a data-mining and high-throughput density functional theory approach, we identify a diverse range of metallic compounds that are predicted to have “free-atom-like” d states that are highly localized in energy space. Design principles that can favor the formation of localized d states are uncovered, among which we note that site isolation is often necessary but that the dilute limit, as in most single-atom alloys, is not a pre-requisite. Additionally, the majority of localized d state metals identified from the computational screening study exhibit partial anionic character due to charge transfer from neighboring metal species. Using CO as a representative probe molecule, we show that localized d states for Rh, Ir, Pd, and Pt tend to reduce the binding strength of CO compared to their pure elemental analogues, whereas this does not occur as consistently for the Cu binding sites. These trends are rationalized through the d-band model, which suggests that the free-atom-like d states result in an increased orthogonalization energy penalty upon CO chemisorption. With the multitude of inorganic solids that are predicted to have highly localized d states, the results of the screening study may lead to new avenues for heterogeneous catalyst design from an electronic structure perspective. Atom (system on chip) ; Chemisorption ; Density functional theory ; Binding energy ; Density of states ; Chemical physics ; Band gap ; Chemistry ; Atomic physics ; Catalysis ; Computational chemistry ; Condensed matter physics ; Physics Machine Learning in Materials Science ; Advanced Chemical Physics Studies ; Electrocatalysts for Energy Conversion