jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Jin Soo Lim
Source:  (preprint, 2020-03-20)
Field: Materials Science — Materials Chemistry

Automated characterization of surface restructuring events in Pd/Ag heteroepitaxy from Gaussian process molecular dynamics p-Nitrophenol (p-NP) is a widely known toxic nitroaromatic chemical compound with poor biological degradability. The source of the p-NP release to the natural environment has several sources of industrial activities such as the production of pharmaceuticals, rubbers, dyes, electronics, and textiles. The central nervous system, kidney, and liver can be damaged by p-NP, causing various symptoms such as eye and skin irritations, blood disorders, confusion, loss of consciousness. Hence, p-NP was claimed to be one of the most hazardous waste products and a priority toxic pollutant by the US EPA, and its maximum concentration in natural water bodies was established to below 10 ng/ml.&lt;br/&gt;We investigated catalytic degradation of p-NP using different types of promoter metals (Cu, In, Zn, Ni, Sn) on the nZVI surface. First, control tests were conducted to show that p-NP cannot be degraded by photolysis and cannot be adsorbed on the reactor wall. Among different promoter metals, Zn and Cu shows the complete removal of p-NP in 5 min. Reaction kinetics follows pseudo-first-order reaction with rate constants equal to 1.58 min&lt;sup&gt;-1&lt;/sup&gt; and 0.82 min&lt;sup&gt;-1&lt;/sup&gt; for Zn and Cu, respectively. Zn/nZVI and Cu/nZVI catalysts showed higher removal efficiency than the NaOH treated coal fly ash supported ZVI and nZVI with NaBH&lt;sub&gt;4&lt;/sub&gt; (1.28 and 0.31 min&lt;sup&gt;-1&lt;/sup&gt;, respectively). Since Zn showed faster kinetics, it was chosen as representative promoter metal for further experiments with the bimetallic catalyst with Pd as a noble metal. Moreover, SEM-EDX analysis of synthesized bimetallic catalyst showed 50-100 nm nZVI particles and uniform distribution of promoter and noble metals on nZVI surface. The study shows that nZVI supported bimetallic catalysts might be one of the promising environmentally benign technologies, which has high efficiency and potential to mineralize p-NP. Also, our experimental results can provide a basic understanding to develop the novel remediation and treatment technologies for the reclamation of contaminated surface and groundwater. Characterization (materials science) ; Restructuring ; Molecular dynamics ; Gaussian process ; Process (computing) ; Materials science ; Nanotechnology ; Surface (topology) ; Gaussian ; Statistical physics ; Chemical physics ; Computer science ; Chemistry ; Physics ; Business ; Mathematics ; Computational chemistry ; Operating system ; Geometry Machine Learning in Materials Science ; nanoparticles nucleation surface interactions ; Advanced Chemical Physics Studies
Authors: A. Gilad Kusne
Source: Zenodo (CERN European Organization for Nuclear Research) (article, 2020-08-24)
Field: Materials Science — Materials Chemistry

KusneNIST/CAMEO_NComm: CAMEO Matlab code and Data This is the Matlab code and Data associated with the Nature Communication publication by Kusne, A. G. et al. Titled "On-the-fly Closed-loop Autonomous Materials Discovery via Bayesian Active Learning". When using the code, please cite this paper. When using the data please cite the previously mentioned paper as well as: Long, C. J., et al. "Rapid structural mapping of ternary metallic alloy systems using the combinatorial approach and cluster analysis." <em>Review of Scientific Instruments</em> 78.7 (2007): 072217. Code (set theory) ; MATLAB ; Programming language ; Computer science ; Engineering drawing ; Computer graphics (images) ; Database ; Engineering ; Set (abstract data type) Machine Learning in Materials Science ; Gaussian Processes and Bayesian Inference ; Computational Drug Discovery Methods
Authors: Penghao Xiao | Brandon C. Wood
Source: ECS Meeting Abstracts (article, 2020-11-23)
Field: Materials Science — Materials Chemistry

Oxide Scale Evolution on Binary Alloys: Transient State Kinetics from First Principles Metal oxidation is a major cause of structural materials degradation. Alloying has been a successfully strategy to mediate metal degradation by forming protective oxides of minor elements. Understanding factors that affect the formation of such a protective film is essential for the rational design of corrosion resistant alloys. The Wagner theory focused on oxygen permeability and metal diffusion in the alloy beneath the oxide scale. Cation kinetics in the oxides is also important for the oxide composition evolution and thus the protective layer formation, which was missing in previous models. In this work, we study the competing cation diffusion and segregation dynamics in the oxide from first principles. By doing so, we are able to predict the oxide composition as a function of time with atomic resolutions at different conditions. Effective cation diffusivities through the oxide film can be obtained as a function of composition as well, which quantifies the protectivity of the oxide. Comparison will be made between alumina former and chromia former in Ni based alloys and steel. In our approach, energetics of various local configurations is calculated from DFT+U and parameterized into a surrogate model by cluster expansion. Hopping barriers are calculated from the nudged elastic band method. The above two are combined by the Bell–Evans–Polanyi (BEP) relation to provide essential inputs for kinetic Monte Carlo simulations. This approach enables large length scale and long-time scale atomistic kinetic simulations with the quantum level of accuracy. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract Number DEAC52-07NA27344. IM release number: LLNL-ABS-810184 Oxide ; Kinetic Monte Carlo ; Materials science ; Chromia ; Alloy ; Chemical physics ; Diffusion ; Diffusion barrier ; Work (physics) ; Thermodynamics ; Monte Carlo method ; Chemistry ; Nanotechnology ; Metallurgy ; Layer (electronics) ; Physics Catalytic Processes in Materials Science ; High-Temperature Coating Behaviors ; Semiconductor materials and devices
Authors: Qiong-Li Wang | F.A. DiazDelaO
Source: International Journal of Structural and Civil Engineering Research (article, 2020-01-01)
Field: Materials Science — Materials Chemistry

Experimental Investigation and Gaussian Process Emulation of Steel Skeleton Reinforced Concrete Behaviors in Split Hopkinson Pressure Bar Tests This paper conducts split Hopkinson pressure bar (SHPB) experiments to investigate the dynamic compressive properties of steel skeleton reinforced concrete (SSRC) materials. The SSRC specimens with the different volume fraction of steel range from 0 to 2.94% are investigated by conducting quasi-static and SHPB compression tests, respectively. In SHPB tests, the strain rate achieves from 30 s-1 to 100 s-1. The concrete matrix for all SSRC specimens is mixed to obtain a compressive strength of 45 MPa. The influences of different steel skeleton arrangements on the compressive strength, energy absorption, dynamic strain-stress relations, and failure modes are discussed and compared. The most important indicator, dynamic increase factor (DIF) relations of SSRC for compressive strength and Young’s modulus are modelled probabilistically using Gaussian process (GP) emulation under the Bayesian framework. The corresponding performances are validated by individual prediction errors (IPE) diagnostics. The experimental results demonstrate that by adding certain types of steel skeleton into plain concrete, which gives a general better bonding property to concrete materials and increases the capacities of dynamic compressive strength, dynamic resistance and energy absorption. Split-Hopkinson pressure bar ; Emulation ; Bar (unit) ; Materials science ; Structural engineering ; Steel bar ; Composite material ; Engineering ; Geology ; Strain rate High-Velocity Impact and Material Behavior ; Structural Response to Dynamic Loads ; Energetic Materials and Combustion
Authors: Ruben Villarreal
Source: OakTrust (Texas A&M University Libraries) (article, 2020-04-23)
Field: Materials Science — Materials Chemistry

Navigating the Energy Landscape of Martensitic Transformations The following work presented focuses on the characterization and navigation of energy landscapes in systems that undergo solid state phase transformations; including the broad category of shape memory alloys, with extended study of the model systems copper zirconium (CuZr-X), doped vanadium dioxide (VO2B) and carbon nitride (C4N3). The third section on CuZr-X and HTSMA Database will present computational results used to guide selection of alloying elements (Ni ,Co, Hf) for manipulating the transition temperature (Tc) and lattice compatibility of CuZrX, a high temperature shape memory alloy (HTSMA). In the same section, a broader outlook on the systematic discovery of HTSMAs is given through the generation of a binary alloy database with practical formulation to predict the effects of alloying elements on hysteresis. A similarity metric based on the fretchet distance between minimum energy pathways is introduced as a tool for catergorizing and eliminating subsets of related systems. Section 4 details an algorithm for systematic doping of group-subgroup related phases developed to resolve the energy landscape of boron metastable conditions in VO2 induced by a phase transformation. Section 5 will introduce the development of a general metric based solely on structural features and its practical application in the study of dynamical stability in carbon-nitride systems. Geography Shape Memory Alloy Transformations
Authors: Sarah Steely
Source: Western CEDAR (Western Washington University) (article, 2020-04-17)
Field: Chemistry — Physical and Theoretical Chemistry

Traditional and alternative delivery methods of general chemistry labs: environmental, monetary, and pedagogical comparisons The main objective of my study was to investigate and compare a traditional and alternative mode of general chemistry laboratory delivery using environmental, monetary, and curriculum comparisons. I conducted an environmental carbon footprint analysis of traditional laboratory experiments versus laboratory kit counterparts. A dollar cost assessment of the delivery modes was also calculated. Both the environmental and dollar costs were determined on a per student basis for each experiment evaluated. The results demonstrate that traditional experiments had higher carbon emissions than the kit experiments, and the kit experiments were more expensive per student than the traditional experiments when I accounted for both faculty and graduate teaching assistant instruction. My analyses were strongly influenced by the boundary conditions and assumptions used in the carbon emission and cost calculations, so the results are only valid for the specific conditions described within this thesis. A review of the literature and a content analysis of the traditional and alternative laboratory delivery methods revealed that there was no clear evidence that one form of delivery was better at delivering a laboratory experience than the other in terms of student performance on exams or course grades. Both methods were also similar in the cognitive skills required of students. While the kits did not appear to be more appropriate at delivering a laboratory experience than traditional laboratories, they may offer an alternative for students who are unable to complete chemistry requirements in a more traditional setting. The literature review also revealed that there is a critical need for peer-reviewed studies with good experimental design to compare the effectiveness of a laboratory kit experience to a traditional laboratory experience. Engineering ethics ; Chemistry ; Mathematics education ; Engineering ; Psychology Various Chemistry Research Topics ; Experimental Learning in Engineering ; Innovative Teaching Methods
Authors: Eric Snajdr
Source: IUScholarWorks (Indiana University) (article, 2020-01-01)
Field: Chemistry — Physical and Theoretical Chemistry

Curricular Library Educational Services Plan for Undergraduates in Chemistry This document outlines the curricular library educational services plan for information literacy instruction for undergraduate chemistry students at Indiana University – Purdue University, Indianapolis. Learning outcomes, teaching strategies, assessment strategies, as well as the rational for the inclusion of each course are included. Plan (archaeology) ; Chemistry ; Medical education ; Mathematics education ; Library science ; Computer science ; Psychology ; Medicine ; History ; Archaeology Various Chemistry Research Topics ; Educational Robotics and Engineering ; Educational Research and Pedagogy
Authors: Donald P. Visco | Jason M. Keith | Jeffrey A. Nason | Roger C. Lo | J. Patrick Abulencia | Sergio Mendez
Source:  (article, 2020-09-04)
Field: Materials Science — Materials Chemistry

Poster Session for Tenure Track Faculty Roger teaches undergraduate and graduate required courses (fluids, math, and transport phenomena) and also numerical analysis using Excel and MATLAB for chemical engineering calculations Session (web analytics) ; Natural organic matter ; Natural (archaeology) ; Nanotechnology ; Engineering ethics ; Engineering ; Computer science ; Materials science ; Waste management ; World Wide Web Nanoparticles: synthesis and applications ; Chemistry and Chemical Engineering ; Diatoms and Algae Research
Authors: Iztok Devetak
Source: Center for Educational Policy Studies Journal (article, 2020-06-24)
Field: Chemistry — Physical and Theoretical Chemistry

Michael K. Seery and Claire McDonnell (Eds.), Teaching chemistry in higher education, Creathach Press, 2019; 452 pp.; ISBN: 978-09-928-2331-3 The book 'Teaching Chemistry in Higher Education' is a compendium of different chapters authored by respected high education chemistry teachers and chemistry education researchers from the United Kingdom, Ireland, and Australia. In addition, this book is also dedicated to Prof. Tina Overton, one of the most prominent chemistry education researchers. Authors of the chapters came from the aforementioned countries, where Prof. Overton Tribute ; Chemistry ; Engineering physics ; Polymer science ; Engineering ; Art ; Art history Various Chemistry Research Topics
Authors: R. F. Rodríguez | Eduardo Rodríguez | J Camacho
Source: Suplemento de la Revista Mexicana de Física (article, 2020-10-07)
Field: Materials Science — Materials Chemistry

Retarded hydrodynamic fluctuations effects on the light scattering spectrum and elastic moduli of a linear viscoelastic liquid Fluctuating hydrodynamics (FH) is one of the theories that describes the dynamics of the fluctuations for fluids at mesoscopic scales. However, it is only valid for Markovian processes. Here we extend this approach for a viscoelastic liquid by using a generalized Langevin equation (GLE). We obyain general analytic expressions for the density fluctuations correlation function, the dynamic structure factor and the light scattering spectrum. In particular, we calculate the intermediate scattering function when the time memory and the noise correlation function are power-laws. We find that the difference in values of this quantity as functions of the viscoelasticity may be ∼62% and might be measurable. Viscoelasticity ; Mesoscopic physics ; Physics ; Spectral density ; Correlation function (quantum field theory) ; Dynamic structure factor ; Statistical physics ; Scattering ; Moduli ; Light scattering ; Classical mechanics ; Fluctuation spectrum ; Power law ; Function (biology) ; Structure factor ; Spectrum (functional analysis) ; Quantum mechanics ; Mathematics ; Condensed matter physics ; Thermodynamics ; Inelastic scattering Material Dynamics and Properties ; Advanced Thermodynamics and Statistical Mechanics ; Theoretical and Computational Physics
Authors: Fatma Alkan
Source: New Trends and Issues Proceedings on Humanities and Social Sciences (article, 2020-12-01)
Field: Chemistry — Physical and Theoretical Chemistry

Investigation of achievement and mistakes in analytical chemistry experiments This research was conducted to investigate the effect of experiential learning on the achievements of prospective teachers in analytical chemistry quantitative analysis practices and to determine the mistakes made by prospective teachers in the experiments. Pre-test and post-test control group experimental research design was used. Data were collected by the analytical chemistry achievement test and laboratory form. As a result of the research, a significant increase was observed in prospective teachers’ levels of academic achievement. This finding can be explained as the experiential learning classroom environment, which will construct a community of practice like the scientists’ work. According to the results of the laboratory form, prospective teachers are more successful in multiple choice questions in the achievement test; however, they cannot show the same success in explaining the theoretical foundations of the experiment or detailing the calculation sections.&#x0D; &#x0D; Keywords: Experiential learning, analytical chemistry laboratory, achievement, mistakes in experiments. Mathematics education ; Chemistry ; Computer science ; Psychology Various Chemistry Research Topics
Authors: Taras Koturbash | Vladimir Kutcherov | А. Е. Гулин
Source:  (preprint, 2020-03-10)
Field: Chemistry — Spectroscopy

Cost-Efficient Measurement of Energy Content of Propanated Biomethane This paper presents a correlative method for the cost-efficient measurement of the energy content of propanated biomethane, which is relevant for injection into gas distribution grids. The gross calorific value and Wobbe index were predicted by the regression models from the measured set of physical properties of the gas sample, including speed of sound, sound attenuation parameter, and carbon dioxide concentration. The required properties can be measured using standard sensors and instruments; therefore, they enable in situ application of the method. The results of the experimental validation corroborated with the results of chromatographic analysis. Biogas ; Content (measure theory) ; Process engineering ; Environmental science ; Environmental economics ; Waste management ; Economics ; Engineering ; Mathematics Adsorption, diffusion, and thermodynamic properties of materials
Authors: Tejaswi H Lokanathan | S K Asharani | Ajay Ningaiah
Source: International Journal of Anatomy and Research (article, 2020-05-05)
Field: Materials Science — Biomaterials

MORPHOLOGICAL STUDY OF TRACHEOBRANCHIAL TREE OF OVIS ARIES USING LUMINAL SILICONE CAST PLASTINATION Background: Plastination is a technique to preserve the dissected specimens. In luminal cast plastination technique, internal structures of specimens having lumen such as tracheobronchial tree, blood vessels and bony labyrinth are studied by filling with silicone or resin. Ovis ; Silicone ; Tree (set theory) ; Anatomy ; Horticulture ; Biology ; Materials science ; Composite material ; Mathematics ; Ecology Diatoms and Algae Research
Authors: Pamela Medina Gutierrez
Source: CSUSB ScholarWorks (California State University, San Bernardino) (article, 2020-06-01)
Field: Chemistry — Physical and Theoretical Chemistry

ACUE Reflection The associated materials are related to my participation and completion of 14 modules of the ACUE course during the Fall, Winter, and Spring quarters of 2019 – 2020. As the reflection guides note, the modules highlighted engaging students in a manner that is comfortable and natural for my personal style. The sample lesson plan attached in the materials reflects the exploration, introduction, and application approach adapted from the ACUE modules. In the table, I’ve outlined the strategy to encourage initial engagement with the material by using existing knowledge. Each of the exploration activities activates student background knowledge, with one also serving to review the syllabus. Reflection (computer programming) ; Natural (archaeology) ; Plan (archaeology) ; Sample (material) Various Chemistry Research Topics ; Innovative Teaching Methods ; Educational Robotics and Engineering
Authors: Christian Druckenbrodt | Saber A. Akhondi | Karin Verspoor | Zenan Zhai | Camilo Thorne | Dat Quoc Nguyen | Biaoyan Fang | Hiyori Yoshikawa | Jiayuan He
Source:  (preprint, 2020-10-12)
Field: Chemistry — Physical and Theoretical Chemistry

ChEMU shared task: chemical entity recognition and event extraction of chemical reactions from patents We introduce a new chemical information extraction shared task, named ChEMU, part of the 11th Conference and Labs of the Evaluation Forum (CLEF-2020). ChEMU proposes two key information extraction tasks over chemical reactions from patents. Task 1 --- named entity recognition (NER) --- is to identify specific types of chemical compounds, i.e. to assign the label of a chemical Task (project management) ; Event (particle physics) ; Extraction (chemistry) ; Computer science ; Natural language processing ; Chemistry ; Chromatography ; Engineering ; Physics History and advancements in chemistry
Authors: Maximilian Fichtner | Stefan Schuster | Heiko Stark
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2020-03-05)
Field: Materials Science — Materials Chemistry

Influence of spatial structure on protein damage susceptibility – A bioinformatics approach Abstract Aging research is a very popular field of research in which the gradual transformation of functional states into dysfunctional states are studied. Here we only consider the molecular level, which can also have effects on the macroscopic level. It is known that the proteinogenic amino acids differ in their modification susceptibilities and this can affect the function of proteins. For this it is important to know the distribution of amino acids between the protein surface/shell and the core. This was investigated in this study for all known structural data of peptides and proteins. As a result it is shown that the surface contains less susceptible amino acids than the core with the exception of thermophilic organisms. Furthermore, proteins could be classified according to their susceptibility. This can then be used in applications such as phylogeny, aging research, molecular medicine and synthetic biology. Amino acid ; Dysfunctional family ; Computational biology ; Transformation (genetics) ; Function (biology) ; Surface protein ; Biology ; Protein structure ; Chemistry ; Biochemistry ; Bioinformatics ; Genetics ; Gene ; Medicine Enzyme Structure and Function ; Protein Structure and Dynamics ; Redox biology and oxidative stress
Authors: David H. Jonassen | Matthew Schmidt | Matthew A. Easter | Rose M. Marra | William Miller
Source:  (article, 2020-09-03)
Field: Materials Science — Materials Chemistry

Designing An Activity Based Curriculum For Radiation Protection Personnel computer-based learning, hypermedia, constructivist learning, cognitive tools, and technology in learning. He has consulted with businesses, universities, public schools, and other institutions around the world. Certification ; Curriculum ; Work (physics) ; Radiation protection ; Nuclear power ; Process (computing) ; Engineering management ; Task (project management) ; Nuclear power plant ; Business ; Computer science ; Operations management ; Engineering ; Systems engineering ; Medicine ; Nuclear medicine ; Management ; Mechanical engineering ; Political science Graphite, nuclear technology, radiation studies ; Educational Research and Pedagogy ; Chemical Safety and Risk Management