jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Cameron J. Owen | Yu Xie | Anders Johansson | Lixin Sun | Boris Kozinsky
Source: arXiv (Cornell University) (preprint, 2023-08-14)
Field: Materials Science — Materials Chemistry

Stability, mechanisms and kinetics of emergence of Au surface reconstructions using Bayesian force fields Metal surfaces have long been known to reconstruct, significantly influencing their structural and catalytic properties. Many key mechanistic aspects of these subtle transformations remain poorly understood due to limitations of previous simulation approaches. Using active learning of Bayesian machine-learned force fields trained from ab initio calculations, we enable large-scale molecular dynamics simulations to describe the thermodynamics and time evolution of the low-index mesoscopic surface reconstructions of Au (e.g., the Au(111)-`Herringbone,' Au(110)-(1$\times$2)-`Missing-Row,' and Au(100)-`Quasi-Hexagonal' reconstructions). This capability yields direct atomistic understanding of the dynamic emergence of these surface states from their initial facets, providing previously inaccessible information such as nucleation kinetics and a complete mechanistic interpretation of reconstruction under the effects of strain and local deviations from the original stoichiometry. We successfully reproduce previous experimental observations of reconstructions on pristine surfaces and provide quantitative predictions of the emergence of spinodal decomposition and localized reconstruction in response to strain at non-ideal stoichiometries. A unified mechanistic explanation is presented of the kinetic and thermodynamic factors driving surface reconstruction. Furthermore, we study surface reconstructions on Au nanoparticles, where characteristic (111) and (100) reconstructions spontaneously appear on a variety of high-symmetry particle morphologies. Mesoscopic physics ; Nucleation ; Surface reconstruction ; Spinodal decomposition ; Statistical physics ; Molecular dynamics ; Ab initio ; Surface (topology) ; Materials science ; Chemical physics ; Physics ; Chemistry ; Thermodynamics ; Computational chemistry ; Phase (matter) ; Mathematics ; Condensed matter physics ; Geometry Machine Learning in Materials Science ; Theoretical and Computational Physics ; nanoparticles nucleation surface interactions
Authors: Weiran Zhang | Ziyu Li | Guohua Wu | Wei Wu | Hailan Zeng | Haiyun Jiang | Weili Zhang | Ruomei Wu | Qiong Xue
Source: Materials (article, 2023-08-24)
Field: Chemistry — Inorganic Chemistry

Preparation, Chromatic Properties Analysis and Proportioning Optimization of Co-Cr-Fe-Based Black Pigment The utilization of Co-Cr-Fe-based black pigments bears considerable significance within the realm of commercial ceramic pigments, owing to their distinctive spinel structure, remarkable high-temperature stability, and exceptional chromatic attributes. This study delves into the synthesis of diverse black pigment configurations by employing the co-precipitation method, leveraging the interplay of these three metallic oxides. This investigation encompasses a comprehensive scrutiny of ion valences, crystal structures and parameters, colorimetric properties, and their interrelationships. The methodology integrates the response surface methodology (RSM) framework, using theoretical formulations to navigate the material ratios and elucidating the associations between the resultant compositions and color coordinate values, aligned with the CIE-<i>Lab</i>* colorimetric methodology. The derived predictive models yielded an optimized black pigment composition, characterized by heightened black intensity and a refined formulation. Pigment ; Materials science ; Spinel ; Chromatic scale ; Chemical engineering ; Optics ; Chemistry ; Metallurgy ; Physics ; Organic chemistry Pigment Synthesis and Properties ; Dyeing and Modifying Textile Fibers ; Cultural Heritage Materials Analysis
Authors: Fengxiang Qin | Xinmeng Zhang | Chunbo Zhang | Yanquan Wu | Wu Liang | Rui Li | Jun Zhou
Source: Materials (article, 2023-11-10)
Field: Materials Science — Materials Chemistry

Jointing Achievement and Performance Evaluation of Bogie Crossmember Ring Joint Welded via Inertia Friction Welding As a major load-bearing component of trains, the weld quality of the bogie beam is critical to the safety of railway operations. This study specifically investigates the inertia friction welding process of S355 bogie crosshead tubes, with the aim of improving the weld quality and achieving one-time formation of the crosshead tube and tube seat. The microstructural features and mechanical properties of S355 inertia-welded joints were also compared with the base metal. Research indicates that inertia friction welds have no visible defects, and that the microstructure of the welding seam (WS) consists of granular bainite, acicular ferrite and little pearlite. The thermo-mechanically affected zone (TMAZ) consists of granular bainite bands and ferrite + pearlite bands. The hot work strengthening mechanism of inertia friction welding results in a higher level of hardness for both WS and TMAZ. The tensile property of the welded joints can be compared to the base metal. The yield strength, tensile strength and elongation of the welded joints, respectively, reach 87.5%, 100% and 79.5% of S355. However, the impact toughness of the welds at room temperature is lower than that of the base material, particularly in the TMAZ zone. Conversely, in an environment with a temperature of -40 °C, WS's impact toughness surpasses that of the parent material. Welding ; Materials science ; Pearlite ; Ferrite (magnet) ; Bainite ; Composite material ; Metallurgy ; Ultimate tensile strength ; Acicular ferrite ; Heat-affected zone ; Friction welding ; Toughness ; Microstructure ; Austenite Metal Alloys Wear and Properties ; Railway Engineering and Dynamics ; Microstructure and Mechanical Properties of Steels
Authors: Betsy M. Martínez-Vaz | Tamara L. Mans | Kevin P. Callahan | Celeste Peterson | Ellis Bell
Source: CourseSource (article, 2023-01-01)
Field: Chemistry — Physical and Theoretical Chemistry

Fostering Student to Student Collaboration Across Institutions in a Protein Centric CURE Collaboration is an essential component of research because it allows scientists to share expertise and tackle difficult scientific questions. While many undergraduate science courses include inquiry-based or authentic research projects, opportunities for collaboration outside of the classroom are rarely provided. To address these limitations, we developed a set of course activities and assignments to implement student-to-student collaboration between institutions in a protein-centric CURE. The activities were tested in three courses: an upper-level biochemistry class at primarily undergraduate institution, genetics and an introductory biology class at a community college. A survey was created to assess students&#39; perceptions of collaboration and the impact of the activities on their scientific and communication skills. The results indicated that an important component of students&#39; experiences was the assignments designed to guide participants through the collaboration activities. The survey findings suggest that student-to-student collaboration improves science communication skills and motivates students to be more careful with experimental design and data collection. <em>Primary Image:</em>&nbsp;Cross Institutional Student to Student Collaboration in a CURE. The image illustrates a research collaboration between students at a community college and a primarily undergraduate institution while participating in a course-based undergraduate research experience (CURE). Students discussed their hypotheses, shared materials, and analyzed data and experimental observations. Class (philosophy) ; Institution ; Set (abstract data type) ; Undergraduate research ; Medical education ; Perception ; Student engagement ; Psychology ; Mathematics education ; Computer science ; Sociology ; Medicine Various Chemistry Research Topics ; Genetics, Bioinformatics, and Biomedical Research ; Innovative Teaching Methods
Authors: Monica Tirapelle | Maximilian O. Besenhard | Luca Mazzei | Jinsheng Zhou | Scott A. Hartzell | Eva Sørensen
Source: Journal of Chromatography A (article, 2023-09-06)
Field: Chemistry — Spectroscopy

Predicting sample injection profiles in liquid chromatography: A modelling approach based on residence time distributions The pharmaceutical and bio-pharmaceutical industries rely on simulations of liquid chromatographic processes for method development and to reduce experimental cost. The use of incorrect injection profiles as inlet boundary condition for these simulations may, however, lead to inaccurate results. This study presents a novel modelling approach for accurate prediction of injection profiles for liquid chromatographic columns. The model uses the residence time distribution theory and accounts for the residence time of the sample through the injection loop, connecting tubes and heat exchangers that exist upstream of the actual chromatographic column, between the injection point and the column inlet. To validate the model, we compare simulation results with experimental injection profiles taken from the literature for 20 operating conditions. The average errors in the predictions of the mean and variance of the injection profiles result to be 8.98% and 8.52%, respectively. The model, which is based on fundamental equations and actual hardware details, accurately predicts the injection profile for a range of sample volumes and sample loop-filling levels without the need of calibration. The proposed modelling approach can help to improve the quality of in-silico simulation and optimization for analytical chromatography. Chromatography ; Chemistry ; Inlet ; Residence time distribution ; Residence time (fluid dynamics) ; Sample (material) ; Process engineering ; Mechanical engineering Analytical Chemistry and Chromatography ; Microfluidic and Capillary Electrophoresis Applications ; Protein purification and stability
Authors: Omar Moreno-Flores | Manuel K. Rausch | Adrián Buganza Tepole
Source: Research Square (preprint, 2023-07-24)
Field: Materials Science — Polymers and Plastics

The Role of Interface Geometry and Appendages on the Mesoscale Mechanics of the Skin The skin is the largest organ in the human body and serves various functions, including mechanical protection and mechanosensation. Yet, even though skin's biomechanics are attributed to two main layers - epidermis and dermis-computational models have often treated this tissue as a thin homogeneous material or, when considering multiple layers, have ignored the most prominent heterogeneities of skin seen at the mesoscale. Here we create finite element models of representative volume elements (RVEs) of skin, including the three-dimensional variation of the interface between the epidermis and dermis as well as considering the presence of hair follicles. The sinusoidal interface, which approximates the anatomical features known as Rete ridges, does not affect the homogenized mechanical response of the RVE but contributes to stress concentration, particularly at the valleys of the Rete ridges. The stress profile is three-dimensional due to the skin's anisotropy, leading to high-stress bands connecting the valleys of the Rete ridges through one type of saddle point. The peaks of the Rete ridges and the other class of saddle points of the sinusoidal surface form a second set of low-stress bands under equi-biaxial loading. Another prominent feature of the heterogeneous stress pattern is a switch in the stress jump across the interface, which becomes lower with respect to the flat interface at increasing deformations. These features are seen in both tension and shear loading. The RVE with the hair follicle showed strains concentrating at the epidermis adjacent to the hair follicle, the epithelial tissue surrounding the hair right below the epidermis, and the bulb or base region of the hair follicle. The regions of strain concentration near the hair follicle in equi-biaxial and shear loading align with the presence of distinct mechanoreceptors in the skin, except for the bulb or base region. This study highlights the importance of skin heterogeneities, particularly its potential mechanophysiological role in the sense of touch and the prevention of skin delamination. Epidermis (zoology) ; Dermis ; Materials science ; Anatomy ; Saddle ; Shear stress ; Curvature ; Stress (linguistics) ; Geometry ; Biology ; Composite material ; Mathematics Textile materials and evaluations ; Cellular Mechanics and Interactions ; Tree Root and Stability Studies
Authors: Shafinar Haron | Lilia Halim
Source: International Journal of Academic Research in Progressive Education and Development (article, 2023-09-15)
Field: Chemistry — Physical and Theoretical Chemistry

Teaching Quantum Physics at Secondary Schools: A Systematic Literature Review Quantum Physics (QP) a topic that is dealt at the university level. However, QP is beginning to be introduced at secondary schools. The aim of this study is to analyse the extent to which QP has been applied at secondary schools, what teaching methods teachers used to teach QP and what challenges teachers faced when teaching QP. This systematic literature review focus on empirical studies published from 2017 to 2022 in English and in these three databases: SCOPUS, Web of Science and Google Scholar. Based on the PRISMA methodology, 24 articles were selected and thematically analysed. The themes identified on teaching methods were: 1) Using technology in teaching QP, 2) Experimental based learning and 3). Role of nature of science. Teachers faced three major challenges in teaching QP. First and second challenges are related to lack of laboratory equipment and related references respectively. The third challenge is on teachers’ misconceptions of QP concepts. The study draws the conclusion that teachers require training that focuses on teaching methods relevant for secondary school students. Future research to overcome teachers’ misconception for QP is imperative. Mathematics education ; Scopus ; School teachers ; Teaching method ; Web of science ; Psychology ; Chemistry ; MEDLINE Various Chemistry Research Topics
Authors: Natalia Generowicz | Agnieszka Makara | Zygmunt Kowalski | Joanna Kulczycka
Source: Polish Journal of Environmental Studies (article, 2023-10-27)
Field: Materials Science — Biomaterials

Removing Scale Deposits from Heating Systems Facilities in power plants and thermal power plants must operate at high efficiency.Their efficiency largely depends on the quality of water as a cooling medium.Water is the most commonly used cooling medium in processes because it is generally available and has a large thermal capacity.The use of water results in a variety of consequences.The different compositions of water can cause scale deposits and contribute to the corrosion of system components.The exacerbation of the problem depends on the composition of the water and the operating conditions of the system.The lack of a low-cost and quick way to remove accumulated deposits that is also safe due to the chemicals used means that cleaning the system of deposits is not widely undertaken, especially in cases of small thermal power plants.Therefore, chemical cleaning is an extremely important part of plant operation.Due to the often-individual characteristics of each installation and the different sources of water as a refrigerant, it is important to know the different methods of descaling an installation.This article provides an overview of methods for descaling installations.Each of them has its own specific properties, allowing an individual approach to boiler scale removal. Environmental science ; Scale (ratio) ; Environmental chemistry ; Chemistry ; Geography Calcium Carbonate Crystallization and Inhibition
Authors: Haoxiang Zhao | Jiangyang Zhan | Yun Hao | Haibao Mu | Daning Zhang | Lixuan An | Huanmin Yao | Guanjun Zhang
Source: Carbohydrate Polymers (article, 2023-10-14)
Field: Materials Science — Biomaterials

Deciphering the intricate dielectric relaxation processes of cellulose paper: Extraction of distribution of relaxation time and analysis of degradation characteristics Dielectric ; Cole–Cole equation ; Relaxation (psychology) ; Cellulose ; Materials science ; Biological system ; Statistical physics ; Computer science ; Chemistry ; Physics ; Organic chemistry ; Optoelectronics Advanced Cellulose Research Studies ; Material Properties and Processing ; High voltage insulation and dielectric phenomena
Authors: Yinbin Miao | Aaron Oaks | Kun Mo | Shipeng Shu | Nicholas Fassino | Christopher Matthews | Stephen Novascone | Abdellatif M. Yacout
Source: Nuclear Engineering and Design (article, 2023-10-12)
Field: Materials Science — Materials Chemistry

BISON-FIPD integration enhanced low-burnup SFR metallic fuel swelling model evaluation framework Burnup ; Nuclear engineering ; MOX fuel ; Materials science ; Swelling ; Environmental science ; Engineering ; Composite material ; Uranium ; Metallurgy Nuclear Materials and Properties ; Nuclear reactor physics and engineering ; Fusion materials and technologies
Authors: István Szőke | Christian Hartmann | Réka Szőke | Lucas Stéphane | Omar Zahra | Abdenour Benkrid
Source:  (article, 2023-10-03)
Field: Materials Science — Materials Chemistry

A Holistic Approach to Digitalisation and Robotics in the Nuclear Back-End Abstract Decommissioning and waste management are essential parts of the lifecycle of nuclear and other industrial sites/facilities to consider in terms of sustainability, as it often involves risks to workers or the environment. Robots can offer a solution by performing tasks in hazardous environments, handling contaminated materials, and performing repetitive and monotonous tasks. Making robots more autonomous through integration with AI-enabled digital twins is essential for a safe and efficient digitalization of the back-end. Through simulation and analysis of the performance of robots and facilities under various conditions, safe and sustainable robot deployments can be ensured. HADRON is a holistic approach that aims to optimize working processes while keeping humans away from dangerous, dull, and dirty tasks. This approach has been the core of the RoboDECOM project where heterogeneous mobile robots, integrated with digital and physics modeling technologies, were utilized in a pilot study to carry out a set of subtasks representative of the decommissioning process. This study presents findings related to HADRON from the RoboDECOM project, several EURATOM projects like SHARE (providing an innovation roadmap based on a large scale survey of innovation needs and opportunities in the nuclear back-end), PREDIS (specifically about a digital decision making platform for waste predisposal activities) and HARPERS (specifically about harmonizing safety standards and regulations with outlook into impacts of application of digital and robotic systems in the nuclear) or PLEIADES (providing one interface for digital tools and allow an exchange of the data between them). Nuclear decommissioning ; Robot ; Engineering ; Robotics ; Systems engineering ; Sustainability ; Engineering management ; Computer science ; Manufacturing engineering ; Artificial intelligence Graphite, nuclear technology, radiation studies ; Nuclear and radioactivity studies
Authors: Manisha Bora
Source: Journal of ISAS (article, 2023-04-30)
Field: Materials Science — Biomaterials

Recent Bio-medical applications of iron oxide magnetic nanoparticles In recent times, pronounced consideration has been dedicated to the amalgamation of several magnetic nanoparticles because of their widespread smart and encouraging biological solicitations. The magnetic IONPs, magnetite (Fe3O4 DQG PDJKHPLWH Ȗ-Fe2O3) have shown some remarkable applications in nanomedicines, diagnosis tools, and pharmaceuticals. Iron oxide magnetic nanoparticles (IOMNPs) have been explored for an extensive collection of biomedical and healthcare solicitations built on their surface properties, biocompatibility, and exceptionally, great magnetic susceptibility. In this logic, the magnetic properties of IOMNPs permit their usage in numerous biomedical applications, such as targeted drug delivery, hyperthermia, magnetic tissue engineering, MRI contrast agents, in vitro magnetic bio separation, bio-analysis, magnetic transducers, and theranostic platforms. The functionalized hybrid IOMNPs have also been utilized against fungal infections and numerous pathogenic strains of microorganisms. Iron oxides play a significant role in the field of bio-catalysis, nanotechnology, and bio-medicines; therefore they are the main focus of this review. Keeping in mind the state-of-the-art, this review is intended to report the latest information about IOMNPs from methods of synthesis to modern bio-medical applications. Moreover, in-vivo and in-vitro uses of IOMNPs have conversed in detail. The challenges and restrictions in the biological usage of IOMNPs are also highlighted. This review based on IOMNPs will deliver a convincing vision for the investigators in nano-biotechnology and pharmacy Nanotechnology ; Magnetic nanoparticles ; Magnetic hyperthermia ; Iron oxide nanoparticles ; Biocompatibility ; Iron oxide ; Drug delivery ; Materials science ; Nanomedicine ; Computer science ; Nanoparticle Nanoparticle-Based Drug Delivery
Authors: Saeed Reza Hormozi Jangi
Source: Preprints.org (preprint, 2023-09-01)
Field: Materials Science — Materials Chemistry

Multinanozyme Systems: The New Generation of Nanozymatic Systems Considering higher stability and lower cost of nanozymes than native enzymes, the nanozymatic systems had been utilized for several practical application, especially for sensing and detection. Most of common nanozymatic sensors are single-nanozyme based systems, however, recently a new generation of nanozyme-based systems called &amp;ldquo;multinanozyme system&amp;rsquo; was introduced by Hormozi Jangi et al. (2020). Since the first report of multinanozyme systems, several multinaozyme systems have been developed and utilized for highly sensitive and selective sensing aims. The main advantages of multinaozyme systems compared of common nanozymatic sensors are their impact on simultaneous enhancing selectivity and sensitivity of sensor in a well-designed detection process. Since, the principles of design and detection mechanism of this new generation is not well-described in the literature, the aim of this article is the fast review of the principles of design of this new generation of nanozyme-based sensing and detection. Computer science ; Process (computing) ; Biochemical engineering ; Systems engineering ; Nanotechnology ; Engineering ; Materials science Advanced Nanomaterials in Catalysis ; Advanced biosensing and bioanalysis techniques ; Nanocluster Synthesis and Applications