jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Martín Leandro Paleico | Jörg Behler
Source: arXiv (Cornell University) (preprint, 2020-07-13)
Field: Materials Science — Materials Chemistry

Global Optimization of Copper Clusters at the ZnO(10-10) Surface Using a\n DFT-based Neural Network Potential and Genetic Algorithms The determination of the most stable structures of metal clusters supported\nat solid surfaces by computer simulations represents a formidable challenge due\nto the complexity of the potential-energy surface. Here we combine a\nhigh-dimensional neural network potential, which allows to predict the energies\nand forces of a large number of structures with first-principles accuracy, with\na global optimization scheme employing genetic algorithms. This very efficient\nsetup is used to identify the global minima and low-energy local minima for a\nseries of copper clusters containing between four and ten atoms adsorbed at the\nZnO(10$\\bar{1}$0) surface. A series of structures with common structural\nfeatures resembling the Cu(111) and Cu(110) surfaces at the metal-oxide\ninterface has been identified, and the geometries of the emerging clusters are\ncharacterized in detail. We demonstrate that the frequently employed\napproximation of a frozen substrate surface in global optimization can result\nin missing the most relevant structures.\n Maxima and minima ; Global optimization ; Artificial neural network ; Copper ; Surface (topology) ; Energy minimization ; Series (stratigraphy) ; Genetic algorithm ; Materials science ; Potential energy surface ; Adsorption ; Algorithm ; Biological system ; Potential energy ; Metal ; Oxide ; Chemical physics ; Computer science ; Chemistry ; Computational chemistry ; Mathematics ; Physics ; Molecule ; Geometry ; Artificial intelligence ; Physical chemistry ; Atomic physics ; Machine learning ; Mathematical analysis ZnO doping and properties ; Surface and Thin Film Phenomena ; Copper-based nanomaterials and applications
Authors: Derek Wang | David Dai
Source: ChemRxiv (preprint, 2020-10-13)
Field: Chemistry — Physical and Theoretical Chemistry

From Science Student to Scientist Science students are taught that science is a collection of facts and equations when in fact, science is a journey full of false starts, dead ends, and creative detours undertaken by scientists to uncover the truth of reality. A science student seeking to become a scientist must often regress back to a state of childlike wonder and curiosity to prepare for such a journey. We seek to spark this change with hundreds of Quick Takes and Inquiries into specifically chemistry and physics at the introductory level. Each question demands the student to strike out into the wilderness of knowledge---to think deeply, read and ask widely, and model extensively. Upon completion of this curriculum, students should be equipped with the knowledge and mindset to conceive of and execute independent scientific investigations of their own. We also hope that science teachers are inspired to incorporate our open-ended investigations into their own curricula. Mindset ; Wonder ; Curiosity ; Curriculum ; SPARK (programming language) ; Mathematics education ; Science education ; Nature of Science ; Epistemology ; Engineering ethics ; Psychology ; Sociology ; Pedagogy ; Computer science ; Engineering ; Philosophy Various Chemistry Research Topics
Authors: M. M. Montemore | Chukwudi F. Nwaokorie | Gbolade O. Kayode
Source: ChemRxiv (preprint, 2020-01-27)
Field: Materials Science — Materials Chemistry

General Screening of Surface Alloys for Catalysis Intensive research in catalysis has resulted in design parameters for many important catalytic reactions; however, designing new catalysts remains difficult, partly due to the time and expense needed to screen a large number of potential catalytic surfaces. Here, we create a general, efficient model that can be used to screen surface alloys for many reactions without any quantum-based calculations. This model allows the prediction of the adsorption energies of a variety of species (explicitly shown for C, N, O, OH, H, S, K, F) on metal alloy surfaces that include combinations of nearly all of the d-block metals. We find that a few simple structural features, chosen using data-driven techniques and physical understanding, can be used to predict electronic structure properties. These electronic structure properties are then used to predict adsorption energies, which are in turn used to predict catalytic performance. This framework is interpretable and gives insight into how underlying structural features affect adsorption and catalytic performance. We apply the model to screen more than 10&lt;sup&gt;7&lt;/sup&gt; unique surface sites on approximately 10&lt;sup&gt;6&lt;/sup&gt; unique surfaces for 7 important reactions. We identify novel surfaces with high predicted catalytic performance, and demonstrate challenges and opportunities in catalyst development using surface alloys. This work shows the utility of a general, reusable model that can be applied in new contexts without requiring new data to be generated.&lt;br&gt; Catalysis ; Adsorption ; Metal ; Variety (cybernetics) ; Surface (topology) ; Alloy ; Heterogeneous catalysis ; Electronic structure ; Materials science ; Chemistry ; Chemical physics ; Nanotechnology ; Computational chemistry ; Physical chemistry ; Computer science ; Mathematics ; Metallurgy ; Organic chemistry Machine Learning in Materials Science ; Catalytic Processes in Materials Science ; Electrocatalysts for Energy Conversion
Authors: Carmen Leitner | Marion Schulz | Shuangyin Wang | M Opanasenko | M Shamzhy | Y Wang | W Yan | P Nachtigall | H Zhang | B Wang | X Yu | J Li | J Shang | J Yu | Q Zhang | A Mayoral | J Ruan | V Alfredsson | Y Ma | O Terasaki | E Clatworthy | S Konnov | F Dubray | N Nesterenko | J.-P Gilson | S Mintova | J Hou | Z Wang | P Chen | V Chen | A Cheetham | L Wang | Q Sun | N Wang | Q Fan | L Zeng | S Miao | R Yang | Z Jiang | W Zhou | J Zhang | T Zhang | J Xu | P Zhang | J Cheng | D Yang | R Jia | L Li | F Xu | Y Zhai | E Zhang | Q Liu | G Jiang | X Xu | Y Qiu | X Liu | H Wang | S Kaskel | V Mao | P Milner | J.-H Lee | A Forse | E Kim | R Siegelman | C Mcguirk | L Porter-Zasada | J Neaton | J Reimer | J Long | Y Zhou | T Monji | P Losch | W Schmidt | F Schth | H Hirao | D Guan | X Wang | M Li | F Li | L Zheng | X Huang | T Hatridge | W Liu | C.-J Yoo | H Davies | C Jones | G Qi | Y Chu | Q Wang | Y Li | J Trbosc | O Lafon | F Deng | P Frameworks | Z Bai | S Dong
Source: Angewandte Chemie International Edition (article, 2020-10-19)
Field: Materials Science — Materials Chemistry

Graphical Abstract: Angew. Chem. Int. Ed. 44/2020 describe subnanometer bimetallic Pt-Zn clusters in zeolites for propane dehydrogenation. Citation ; Computer science ; INT ; Library science ; Information retrieval ; Programming language Covalent Organic Framework Applications ; CO2 Reduction Techniques and Catalysts ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Estefania Garcia
Source: DigitalCommons - Kennesaw State University (Kennesaw State University) (article, 2020-01-01)
Field: Chemistry — Inorganic Chemistry

Mineral-Surface Chemistry of Hydroxyapatite and Urea-Rich Solutions On this planet the development of life requires six essential elements: C, H, O, N, P, and S. These elements are present in gaseous form, with the exception of phosphorus, which is primarily found in solid mineral sources. Phosphorus in biological systems is significant through its involvement in metabolic functions (e.g., Coenzyme A), cell structure (i.e., phospholipid membranes), and genetic storage/transfer (i.e., phosphodiester bonds in DNA and RNA). However, an ambiguity remains with the assimilation of phosphorus in biological systems, caused by its habitual presence in insoluble phosphate mineral sources. Recent research has found that insoluble phosphate minerals, when combined with urea-rich solvents, can release sequestered phosphate into solution and promote mineral transformation to more soluble secondary minerals. Our study investigates surface interactions of hydroxyapatite, a prebiotically plausible phosphate mineral source on the early Earth, with urea-rich solvents (urea, ammonium formate, and water, UAFW) and magnesium sulfate. Time-dependent infrared studies were conducted via polarization modulated – infrared reflection-absorption spectroscopy (PM-IRRAS) to monitor structural changes of the mineral surface. Thin hydroxyapatite films were analyzed with scanning electron microscopy (SEM), energy-dispersive x-ray spectroscopy (EDX), and PM-IRRAS before and after reaction. Phosphate depletion was observed with PM-IRRAS and was supported by more established instrumentation including nuclear magnetic resonance spectroscopy (NMR) and energy dispersive x-ray spectroscopy (EDX). Film corrosion was observed by post-reaction characterization, and ammonium formate was found to activate orthophosphate release into solution. Chemistry ; Mineral ; Urea ; Environmental chemistry ; Inorganic chemistry ; Mineralogy ; Organic chemistry Radioactive element chemistry and processing ; Chemical Synthesis and Characterization ; Origins and Evolution of Life
Authors: David Albinsson
Source: Chalmers Research (Chalmers University of Technology) (article, 2020-01-01)
Field: Materials Science — Materials Chemistry

Operando Single Particle Catalysis - Combining a Nanoreactor and Plasmonic Nanospectroscopy Heterogeneous catalysis is an important cornerstone of modern society with strong ties to the development of sustainable sources of energy and products. Catalysts are typically realized as supported metal nanoparticles that offer active sites that can accelerate chemical reactions by providing energetically more favorable reaction paths. Despite their broad use, the scrutiny of catalysts under realistic application conditions, such as high pressure and temperature, is a major experimental challenge. This difficulty is further amplified by the complexity present in real catalysts, often consisting of large ensembles of nanoparticles that all are unique. Furthermore, reactors used in catalysis studies often give rise to ill-defined reaction conditions in terms of catalyst distribution, reactant concentration and temperature. To mitigate these challenges, techniques are being developed to enable studies of catalytic nanoparticles under relevant operation conditions, so-called operando techniques. In this context, down-sized chemical reactors can be utilized to achieve precise control of both the catalyst, and the operating conditions. In this thesis, I have performed in situ studies of chemical reactions in/on nanoparticles by utilizing plasmonic nanospectroscopy based on the localized surface plasmon resonance (LSPR) phenomenon. The resonance condition for LSPR depends on both nanoparticle properties (size, shape, material) and the surrounding medium, which makes it possible to determine the physical and chemical state of individual nanoparticles optically. The LSPR response was used to study the oxidation of Cu nanoparticles, revealing the complex nature of nanoparticle oxidation kinetics, as well as particle specific oxidation mechanisms. Furthermore, a nanoreactor platform was developed and used in combination with plasmonic nanospectroscopy to perform operando characterization of individual Cu and Pt catalyst nanoparticles during CO oxidation. The obtained results illustrate how the oxidation of Cu results in catalyst deactivation and how reactant gradients formed inside the catalyst bed strongly affects the state of the catalyst, and thus its activity. Moreover, the nanoreactor enabled operando characterization of catalyst beds comprising 1000 well defined nanoparticles that could be individually addressed. Catalysis ; Nanoparticle ; Plasmon ; Plasmonic nanoparticles ; Nanotechnology ; Nanoreactor ; Materials science ; Particle (ecology) ; Surface plasmon resonance ; Heterogeneous catalysis ; Nanomaterial-based catalyst ; Nanochemistry ; Chemical reaction ; Chemical engineering ; Chemistry ; Optoelectronics ; Organic chemistry Catalytic Processes in Materials Science ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Yoyo Hinuma | Takashi Kamachi | Nobutsugu Hamamoto | Motoshi Takao | Takashi Toyao | Ken-ichi Shimizu
Source: Institutional Repositories DataBase (IRDB) (article, 2020-05-14)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Surface Oxygen Vacancy Formation Energy Calculations in 34 Orientations of beta-Ga2O3 and theta-Al2O3 Computational exploration of previously unknown reactive sites is a powerful strategy for the emergence of new catalytic reactions. Exotic surfaces can be theoretically investigated, but there are very few, if any, computational models of high-index orientations that consider the reconstruction of the surface. A workflow to efficiently obtain a set of accessible terminations by removing those that are metastable against macroscopic facet formation and by comparing cleaved surfaces and surfaces suggested by a genetic algorithm (GA) for promising orientations is proposed and demonstrated using 34 orientations of beta-Ga2O3 and theta-Al2O3. Seven and six terminations considered to be experimentally accessible are found for beta-Ga2O3 and theta-Al2O3, respectively, where the highest surface energy was roughly twice that of the lowest. The lowest surface 0 vacancy formation - energies (E-Ovac) among accessible surfaces are 3.04 and 5.46 eV in the (101) and (20 (1) over bar) terminations for beta-Ga2O3 and theta-Al2O3, respectively, where the decreases in E-Ovac, from the most stable surface are 1.32 and 1.11 eV, respectively. The E-Ovac in accessible surfaces showed a good correlation with the descriptors of the local coordination environment, suggesting that exploiting surface O in an unfavorable environment in an accessible termination would enhance O-vacancy-related catalyst performance even in materials that do not show reactivity on the most stable surface. Metastability ; Surface (topology) ; Facet (psychology) ; Vacancy defect ; Surface reconstruction ; Surface energy ; Catalysis ; Energy (signal processing) Ga2O3 and related materials ; Semiconductor materials and devices ; Electronic and Structural Properties of Oxides
Authors: Sergio Pablo Garc a | M. Moreno | N ria L pez
Source:  (preprint, 2020-05-19)
Field: Materials Science — Materials Chemistry

Turning chemistry into information for heterogeneous catalysis The growing generation of data and their wide availability has led to the development of tools to produce, analyze and store this information. Computational chemistry studies and especially catalytic applications often yield a vast amount of chemical information that can be analyzed and stored using these tools. In this manuscript we present a framework that automatically performs a full automated procedure consisting in the transfer of an adsorbate from a known metal slab to a new metal slab with similar packing. Our method generates the new geometry and also performs the required calculations and analysis to finally upload the processed data to an online database (ioChem-BD). Two different implementations have been built, one to relocate minimum energy point structures and the second to transfer transition states. Our framework shows good performance for the minimum point location and a decent performance for the transition state identification. Most of the failures occurred during the transition state searches needed additional steps to fully complete the process. Further improvements of our framework are required to increase the performance of both implementations. These results point to the _avoidhuman_ path as a feasible solution for studies on very large systems that require a significant amount of human resources and in consequence are prone to human errors. Implementation ; Computer science ; Upload ; Process (computing) ; Point (geometry) ; Path (computing) ; Identification (biology) ; State (computer science) ; Chemistry ; Algorithm ; Software engineering ; Mathematics ; Programming language Machine Learning in Materials Science ; Catalysis and Oxidation Reactions ; Data Quality and Management
Authors: Andrey Sharapov
Source:  (article, 2020-10-16)
Field: Materials Science — General Materials Science

SIMULATION MODEL DESCRIPTION OF A NANOSCALE EDGE ROUGHNESS EMERGENCE DURING POLYMER PHOTORESIST EXPOSURE In this work, an approach to simulation modeling of an edge roughness emergence during POLYMER PHOTORESIST EXPOSURE is suggested. There are evaluation results of photolithography parameters’ impact on edge roughness magnitude for linear nanostructures provided as well. Photoresist ; Photolithography ; Enhanced Data Rates for GSM Evolution ; Surface finish ; Materials science ; Surface roughness ; Nanoscopic scale ; Polymer ; Resist ; Lithography ; Work (physics) ; Optics ; Nanotechnology ; Optoelectronics ; Composite material ; Mechanical engineering ; Computer science ; Engineering ; Physics ; Telecommunications Material Properties and Applications ; Nanofabrication and Lithography Techniques ; Advanced Surface Polishing Techniques
Authors: A. A. Zatsarinny | K. I. Volovich | Sergey Denisov | Yuriy Ionenkov | V. A. Kondrashev
Source:  (article, 2020-10-16)
Field: Materials Science — Materials Chemistry

METHODOLOGICAL APPROACHES TO EVALUATING THE EFFECTIVENESS OF THE «CKP «COMPUTER SCIENCE» IN SOLVING PROBLEMS OF SYNTHESIS OF NEW MATERIALS Methodological approaches to evaluating the effectiveness of a high-performance platform for scientific research have been developed based on experience of the Shared Research Facilities «CKP «Computer science» of FRC CSC RAS. The general characteristics of the CKP «Computer science» are presented, including the main characteristics of its scientific equipment, the organization of the CKP's work and its capabilities. On this basis, a list of indicators of the efficiency of the CKP has been developed, taking into account its specificity and characterizing various aspects (system, technical, effectiveness) of the activity. Methods are proposed for calculating particular and generalized indicators of the effectiveness of CKP, as well as a general methodological approach to assessing its effectiveness. The features of the choice of performance indicators of CKP in solving problems of synthesis of new materials are noted. Computer science ; Work (physics) ; Management science ; Operations research ; Systems engineering ; Engineering ; Mechanical engineering Machine Learning in Materials Science ; Industrial Engineering and Technologies ; Technology Assessment and Management
Authors: Andrey N. Chibisov | Mary A. Chibisova
Source:  (article, 2020-10-16)
Field: Materials Science — Materials Chemistry

THE RESPONSE OF TITANIUM AND TUNGSTEN NANOWIRES TO MECHANICAL STRESS: AB INITIO STUDY Using density functional theory, we studied the atomic, electronic and elastic properties of titanium and tungsten nanowires oriented in the [0001] and [111] directions, respectively. It was found that the Young’s modulus for W nanowire is 1.8 times smaller than the value for bulk tungsten, but for titanium nanowire is three times greater than the value for the bulk material. Nanowire ; Tungsten ; Materials science ; Titanium ; Modulus ; Elastic modulus ; Ab initio ; Density functional theory ; Ab initio quantum chemistry methods ; Composite material ; Condensed matter physics ; Nanotechnology ; Metallurgy ; Computational chemistry ; Chemistry ; Physics ; Quantum mechanics ; Molecule MXene and MAX Phase Materials ; Nanowire Synthesis and Applications ; Advanced Memory and Neural Computing
Authors: S Abdellatif | M Heydari | M Samiei | A Hoque | K See Roxy | A Hoshiar | K Abolfathi | H Hsu | J Ma | J Chou | Y Hsu | Y See Lin | M Htay | M Das | G Hu | H Hu | V See Nagarajan | Q Hu | W Zhao | T Hu | Y See Chen | W Hu | H Luo | C Chen | R Wei | Y Hu | B Huang | Y See Tzeng | G Huang | H Huang | L Deng | L Huang | F Pearsall | Q Huang | J Li | X Huang | S See Lin | Y Huang | T Huff | S Ng | Y Hung | S See Thirumala | J Hur | J Han | J See Son | H Hwang | W Choi | S Im | M Isoldi | E Ozono | D Rodrigues Junior | R Mansano | S Itapu | V Borra | D Georgiev | K Lee | J Lee | S Kim | R Lee | M Kim | B Park | S Lee | C Shen | Y Lee | S Chung | E Leland | F Li | K Ali | H Wang | Q Shi | Z Zheng | J Cui | T Sun | P Ferraro | T Fukuda | M Li | K See Ye
Source: IEEE Transactions on Nanotechnology (article, 2020-01-01)
Field: Materials Science — Materials Chemistry

2020 Index IEEE Transactions on Nanotechnology Vol. 19 This index covers all technical items - papers, correspondence, reviews, etc. - that appeared in this periodical during the year, and items from previous years that were commented upon or corrected in this year. Departments and other items may also be covered if they have been judged to have archival value. The Author Index contains the primary entry for each item, listed under the first author's name. The primary entry includes the co-authors' names, the title of the paper or other item, and its location, specified by the publication abbreviation, year, month, and inclusive pagination. The Subject Index contains entries describing the item under all appropriate subject headings, plus the first author's name, the publication abbreviation, month, and year, and inclusive pages. Note that the item title is found only under the primary entry in the Author Index. Index (typography) ; Nanotechnology ; Computer science ; Engineering ; Materials science ; World Wide Web Advanced Nanomaterials in Catalysis
Authors: Anatoliy Prostomolotov | Natalia A. Verezub
Source:  (article, 2020-10-16)
Field: Materials Science — Materials Chemistry

HYDRODYNAMICS AND MASS TRANSFER IN SPECIAL CRYSTALLIZER DESIGNS Two variants of the crystallizer are considered: in the first, the solution is supplied to the central crystal part, in the second, there is a peripheral solution supply along the crystallizer perimeter, what provides creating its swirling flow. The calculation models corresponded to the laminar and turbulent regimes of the solution flow during the mixed KCNSH crystal growth from a mixture of two water-salt solutions (cobalt KCSH and nickel KNSH salts). Laminar flow ; Turbulence ; Mass transfer ; Flow (mathematics) ; Crystal (programming language) ; Mechanics ; Nickel ; Salt (chemistry) ; Materials science ; Thermodynamics ; Crystal growth ; Chemistry ; Chemical engineering ; Physics ; Computer science ; Engineering ; Metallurgy ; Physical chemistry Crystallization and Solubility Studies ; Solidification and crystal growth phenomena
Authors: Félix Therrien
Source: Digital Collections of Colorado (Colorado State University) (article, 2020-12-31)
Field: Materials Science — Materials Chemistry

Matching Crystal Structures Atom-to-Atom: Applications in Material Science Atom (system on chip) ; Crystal structure ; Crystal (programming language) ; Crystallography ; Materials science ; Chemistry ; Computer science ; Programming language X-ray Diffraction in Crystallography ; Electron and X-Ray Spectroscopy Techniques