jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Jacek Leyko | K. Surmiński | Damian Batory | Krzysztof Jastrzębski | Ł. Kaczmarek | W. Kaczorowski | P. Kula
Source: Metrology and Measurement Systems (article, 2023-02-22)
Field: Materials Science — Materials Chemistry

An experimental device for evaluation of hydrogen sorption Hydrogen storage for the purposes of the automotive industry in a form other than under high pressure or cryo conditions has been under careful investigation by researchers over past decades. One of the arising methods is the usage of powdered/granulated beds that contain metal hydrides and/or carbon materials to take advantage of the “spillover” phenomenon. Handling and characterization of such material can be troublesome, which is why the experimental setup needs careful investigation. The apparatus for the analysis of hydrogen sorption/desorption characteristics has been successfully designed and described based on the constructed unit within the scope of this article. The full functionality of that setup covered fuelling the bed as well as the examination of sorption/desorption potential. Moreover, the proposed experimental device can clarify many uncertainties about further development and optimization of hydrogen storage materials. Sorption ; Hydrogen ; Materials science ; Reliability engineering ; Systems engineering ; Computer science ; Process engineering ; Nuclear engineering ; Engineering ; Chemistry ; Physical chemistry ; Adsorption ; Organic chemistry Hydrogen Storage and Materials ; Spacecraft and Cryogenic Technologies ; Graphite, nuclear technology, radiation studies
Authors: Universitas Widya Nusantara | Siska Elisahbet Sinaga | Matius Paundanan | Yum Eryanti
Source: Chimica et Natura Acta (article, 2023-12-05)
Field: Chemistry — Organic Chemistry

Synthesis, Characterization, and BSLT Test of Pyrazoline and Pyrazole Compounds from Chalcone using Microwave Irradiation Pyrazole is an organic compound, classified as an alkaloid, featuring a heterocyclic five-membered ring structure composed of three carbon atoms and two adjacent nitrogen atoms, forming an endocyclic double bond. Pyrazole has various biological activities, such as antibacterial, anticanc er, antiinflammatory, antidepressantion, and antioxidant. Pyrazole 2-(5-(4-chlorophenil)-1-phenil-1H-pyrazole-3il)phenol (TFP-2OH-4Cl) was synthesized via oxidative aromatization reaction of pyrazoline 2-(5-(4-chlorophenil)-1-phenil-4,5-dihydro-1H-pyrazole-3-il)phenol (PF-2OH-4Cl) with glacial acetic acid. Chalcone, pyrazoline, and pyrazole were synthesized using the microwave at 180 W at 85oC. The purity of the compounds was monitored on TLC plates, melting point, and HPLC analysis. The structure of synthesized compounds was confirmed by UV, FTIR, HNMR, and HRMS spectroscopic analyses. The yields obtained from synthesizing 2OHA-4ClBD, PF-2OH-4Cl, and TFP-2OH-4Cl compounds were 63.49%, 64.35 %, and 40.42 %. The cytotoxic activity of chalcone, pyrazoline, and pyrazole was evaluated by Brine Shrimp Lethality Test (BSLT) method with shrimp larvae (Artemia salina Leach). Pyrazoline PF-2OH-4Cl is non-toxic as LC50 260.016 µg/mL, while chalcone 2OHA-4ClBD and pyrazole TFP-2OH-4Cl showed high toxicity with LC50 2.874 and 5.584 µg/mL. Chalcone ; Microwave irradiation ; Pyrazole ; Pyrazoline ; Characterization (materials science) ; Microwave ; Biology ; Chemistry ; Materials science ; Stereochemistry ; Nanotechnology ; Organic chemistry ; Computer science Synthesis and biological activity
Authors: Xianglong He | Liheng Zang | Yangyang Xin | Yingquan Zou
Source:  (preprint, 2023-03-28)
Field: Chemistry — Organic Chemistry

Introduction of Photopolymerization Technology and Application Photopolymerization as an energy-saving and environment-friendly technology has been applied in many fields and developed continuously since the middle of the 20th century. Today, photopolymerization technology is ubiquitous in every aspect of our lives. This review starts from the principle of photopolymerization reaction, introduces the process of photopolymerization, initiation mechanism of photoinitiators and three kinds of polymerization methods according to the wavelength of irradiation source. Subsequently, review focuses on the application of photopolymerization technology in thiol-based click reaction, 3D printing, photoresist, hydrogels and other fields, so as to demonstrate its irreplaceable role in the present. Photopolymer ; Polymerization ; Photoinitiator ; Photoresist ; Materials science ; Nanotechnology ; Computer science ; Polymer ; Monomer ; Composite material Photopolymerization techniques and applications
Authors: Hui Wang | Cun Yu
Source: Light Science & Applications (article, 2023-12-06)
Field: Materials Science — Materials Chemistry

Light People: Professor Lan Fu III-V semiconductors are compound semiconductor materials formed by combining group-III and group-V elements. With properties such as direct bandgap, high electron mobility, good homogeneity of large-size crystals and good lattice matching, they are widely used in micro- and opto-electronics, integrated circuits, laser communications, etc., and promise great potentials. Our Light People is someone who has long been engaged in the research of III-V semiconductor materials, structures and devices. She is Prof. Lan Fu from the Australian National University (ANU).As an outstanding student of Prof. Chennupati Jagadish, President of the Australian Academy of Sciences, Prof. Fu is not only a leading researcher in her field, but also a scientist with an independent spirit. She is currently the Head of the Department of Electronic Materials Engineering, Research School of Physics, The Australian National University, where she leads a team in the research of III-V semiconductors.A sincere and humble person, Prof. Fu focuses on nurturing professional attitude, critical thinking and problem solving skills in her students. In addition, she is actively involved in various professional activities, which allows her to integrate research and practice. She believes that integrity, passion, curiosity and perseverance are the key characters of a good scientific researcher and encourages her students to avoid being arrogant or rush but concentrate on good rigorous work.For this issue of Light People, we will learn about Professor Lan Fu's unique charisma as an academic and her fascinating life philosophy. Passion ; Curiosity ; Charisma ; Sociology ; Engineering physics ; Psychology ; Engineering ; Political science ; Law Electronic and Structural Properties of Oxides ; Machine Learning in Materials Science ; Semiconductor materials and devices
Authors: Wahaaj Ali | Mónica Echeverry‐Rendón | Guillermo Domínguez | Kerstin van Gaalen | Alexander Kopp | Carlos González | Javier LLorca
Source: arXiv (Cornell University) (preprint, 2023-02-08)
Field: Materials Science — Biomaterials

Bioabsorbable WE43 Mg alloy wires modified by continuous plasma electrolytic oxidation for implant applications. Part II: degradation and biological performance The corrosion, mechanical degradation and biological performance of cold-drawn WE43 Mg wires were analyzed as a function of thermo-mechanical processing and the presence of a protective oxide layer created by continuous plasma electrolytic oxidation (PEO). It was found that the corrosion properties of the non-surface-treated wire could be optimized by means of thermal treatment within certain limits, but the corrosion rate remained very high. Hence, strength and ductility of these wires vanished after 24 h of immersion in simulated body fluid at 37$^\circ$C and, as a result of that rather quick degradation, direct tests did not show any MC3T3-E1 preosteoblast cell attachment on the surface of the Mg wires. In contrast, surface modification of the annealed WE43 Mg wires by a continuous PEO process led to the formation of a homogeneous oxide layer of $\approx$ 8$μ$m and significantly improved the corrosion resistance and hence the biocompatibility of the WE43 Mg wires. It was found that a dense layer of Ca/P was formed at the early stages of degradation on top of the Mg(OH)2 layer and hindered the diffusion of the Cl-ions which dissolve Mg(OH)2 and accelerate the corrosion of Mg alloys. As a result, pitting corrosion was suppressed and the strength of the Mg wires was above 100 MPa after 96 h of immersion in simulated body fluid at 37$^\circ$C. Moreover, many cells were able to attach on the surface of the PEO surface-modified wires during cell culture testing. These results demonstrate the potential of thin Mg wires surface-modified by continuous PEO in terms of mechanical, degradation and biological performance for bioabsorbable wire-based devices. Corrosion ; Materials science ; Oxide ; Simulated body fluid ; Alloy ; Biocompatibility ; Electrolyte ; Metallurgy ; Plasma electrolytic oxidation ; Degradation (telecommunications) ; Surface modification ; Immersion (mathematics) ; Plasma-immersion ion implantation ; Composite material ; Chemical engineering ; Ion ; Ion implantation ; Chemistry ; Scanning electron microscope Magnesium Alloys: Properties and Applications ; Titanium Alloys Microstructure and Properties ; Bone Tissue Engineering Materials
Authors: Zi Ye | Jiayao Li | Zhejun Li | Troger | Qingbo Xu | Bingru Xin | Jing Wei | Yulei Ma | Zikang Qing | Chao Feng | Shouliang Yi | Nanwen Li | Kai Li | Fei Wang | Jie Zhao | Lin Yang | Lu Yao | Wenju Jiang | Yiyang Dai | Zhongde Dai | Michaela Muehlberg | Geraldine Hay | Jonathon Watson | Isobel Tibbetts | Rose Wedgbury | Matthew Blow | Chris Dias | Hemna Fathima | Juan Gonzalez | Ellie Griffiths | Rob Hinde | Sam Howell | Clara Humann | Ash Hyde | Francesca Jacklin | Evie Karkera | Shruti Karnik | Sophie Koh | Tamara Kosikova | Brian Li | Sam Mansell | Carole Martin | Kirsty Mcroberts | Yasmin Mehanna | Tiffany Rogers | Cat Schofield | Charu Storr-Vijay | Manman Wang | Ella White | Tom Williams | Daniel Smith | Julie-Ann Roszkowski | Sam Keltie | Anders Hagfeldt | Frank Osterloh | Veronica Augustyn | North | Viola Birss | Goutam De | Yun Hwang | Subrata Kundu | Dan Li | David Lou | Yi-Chun Lu | Jennifer Rupp | Miriam Unterlass | Lydia Wong | Li-Zhu Wu | Zhen Zhou | Matthew Witman | Sanliang Ling | Matthew Wadge | Anis Bouzidi | Nayely Pineda-Romero | Rebecca Clulow | Gustav Ek | Jeffery Chames | Emily Allendorf | Sapan Agarwal | Mark Allendorf | Gavin Walker | David Grant | Martin Sahlberg | Claudia Zlotea | Vitalie Stavila | ; Rajalakshmi | G Srividhya | C Viswanathan | N Ponpandian
Source: Journal of Materials Chemistry A (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Contents list Permissions Request permissions Contents list J. Mater. Chem. A, 2023, 11, 15565 DOI: 10.1039/D3TA90152A This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given. Read more about how to correctly acknowledge RSC content. Computer science MXene and MAX Phase Materials ; Machine Learning in Materials Science ; Ga2O3 and related materials
Authors: Ronaldo Rodrigues Pelá | Cecilia Vona | S. Lübeck | Ben Alex | Ignacio González Oliva | Claudia Draxl
Source: arXiv (Cornell University) (preprint, 2023-10-06)
Field: Materials Science — Materials Chemistry

Critical assessment of $G_0W_0$ calculations for 2D materials: the example of monolayer MoS$_2$ Two-dimensional (2D) materials combine many fascinating properties that make them more interesting than their three-dimensional counterparts for a variety of applications. For example, 2D materials exhibit stronger electron-phonon and electron-hole interactions, and their energy gaps and effective carrier masses can be easily tuned. Surprisingly, published band gaps of several 2D materials obtained with the $GW$ approach, the state-of-the-art in electronic-structure calculations, are quite scattered. The details of these calculations, such as the underlying geometry, the starting point, the inclusion of spin-orbit coupling, and the treatment of the Coulomb potential can critically determine how accurate the results are. Taking monolayer MoS$_2$ as a representative material, we employ the linearized augmented planewave + local orbital method to systematically investigate how all these aspects affect the quality of $G_0W_0$ calculations, and also provide a summary of literature data. We conclude that the best overall agreement with experiments and coupled-cluster calculations is found for $G_0W_0$ results with HSE06 as a starting point including spin-orbit coupling, a truncated Coulomb potential, and an analytical treatment of the singularity at $q=0$. Coulomb ; Spin–orbit interaction ; Electronic structure ; Coupling (piping) ; Band gap ; Exciton ; Physics ; Point (geometry) ; Electron ; Condensed matter physics ; Materials science ; Quantum mechanics ; Mathematics ; Geometry 2D Materials and Applications
Authors: Daniel H. Ess | Jugal Kumawat | Iran Daniela Macias
Source: ChemRxiv (preprint, 2023-03-30)
Field: Chemistry — Organic Chemistry

Dinuclear Influence on the Mechanism, Reactivity, and Selectivity During Rh-Al Catalyzed Aryl Ether C-O Bond Reduction/Defunctionalization Dinuclear metal complexes with a direct metal-metal interaction have the potential for unique mechanisms, intermediates, and selectivity during catalysis. Here we report density functional theory (DFT) calculations that directly evaluate the influence of a dinuclear metal-metal interaction during aryl C−O bond reduction/defunctionalization with either hydrosilane or bis(pinacolato)diboron (B2(pin)2) reagents catalyzed by a heterodinuclear Rh−Al complex. Our calculations demonstrate the critical Rh−Al cooperative behavior necessary for aryl C−O bond activation and catalytic turnover. However, only the Rh metal center is involved in hydrosilane Si−H bond activation to generate a defunctionalized arene or B−B bond activation of B2(pin)2 to form an aryl bornic acid pinacol ester. The calculations also reveal an unanticipated very strong ligand-to-substrate steric effect that controls reduction site selectivity. Chemistry ; Aryl ; Pinacol ; Steric effects ; Catalysis ; Selectivity ; Reactivity (psychology) ; Medicinal chemistry ; Ether ; Ligand (biochemistry) ; Metal ; Stereochemistry ; Organic chemistry Catalytic Cross-Coupling Reactions ; Organoboron and organosilicon chemistry ; Asymmetric Hydrogenation and Catalysis
Authors: Yanqi Wu | Hui Chen | Hang Li | Zhishan Yuan | Yuhong Guan | Nongyue He
Source: Journal of Modern Nanotechnology (article, 2023-08-11)
Field: Materials Science — Materials Chemistry

Application of Nanoparticle Drug Delivery Systems in the Medical Field: Focusing on Functionalized Gold Nanomaterials Nanoparticle drug delivery systems are currently one of the hottest topics in the field of medicine. They can precisely deliver drugs to the parts of the patient that need treatment, with the goal of improving patient effectiveness and reducing drug toxicity. Gold nanoparticles (AuNPs) are considered one of the most promising nanomaterials due to their unique optical, electronic, sensing, and biochemical properties. By combining AuNPs with different ligands, functionalized gold nanoparticle (F-AuNPs) drug delivery systems can be obtained, which have broad application prospects in the field of medicine. This article focuses on the different ligand connection types of F-AuNPs and reviews the research progress of F-AuNPs drug delivery systems in the field of medicine in recent years. Drug delivery ; Nanotechnology ; Colloidal gold ; Nanomaterials ; Nanoparticle ; Drug ; Materials science ; Pharmacology ; Medicine Nanoparticles: synthesis and applications ; Nanoparticle-Based Drug Delivery ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Antarjami Sahoo | Aritra Mukhopadhyaya | Swayang Priya Mahanta | Md. Ehesan Ali | Subhankar Bedanta
Source: arXiv (Cornell University) (preprint, 2023-12-31)
Field: Materials Science — Materials Chemistry

Molecular Hybridization Induced Antidamping and Sizable Enhanced Spin-to-Charge Conversion in Co20Fe60B20/$β$-W/C60 Heterostructures Development of power efficient spintronics devices has been the compelling need in the post-CMOS technology era. The effective tunability of spin-orbit-coupling (SOC) in bulk and at the interfaces of hybrid materials stacking is a prerequisite for scaling down the dimension and power consumption of these devices. In this work, we demonstrate the strong chemisorption of C60 molecules when grown on the high SOC $β$-W layer. The parent CFB/$β$-W bilayer exhibits large spin-to-charge interconversion efficiency, which can be ascribed to the interfacial SOC observed at the Ferromagnet/Heavy metal interface. Further, the adsorption of C60 molecules on $β$-W reduces the effective Gilbert damping by $\sim$15% in the CFB/$β$-W/C60 heterostructures. The anti-damping is accompanied by a gigantic $\sim$115% enhancement in the spin-pumping induced output voltage owing to the molecular hybridization. The non-collinear Density Functional Theory calculations confirm the long-range enhancement of SOC of $β$-W upon the chemisorption of C60 molecules, which in turn can also enhance the SOC at the CFB/$β$-W interface in CFB/$β$-W/C60 heterostructures. The combined amplification of bulk as well interfacial SOC upon molecular hybridization stabilizes the anti-damping and enhanced spin-to-charge conversion, which can pave the way for the fabrication of power efficient spintronics devices. Spintronics ; Materials science ; Heterojunction ; Density functional theory ; Condensed matter physics ; Spin (aerodynamics) ; Nanotechnology ; Optoelectronics ; Ferromagnetism ; Physics ; Chemistry ; Computational chemistry Graphene research and applications ; Diamond and Carbon-based Materials Research ; Advancements in Battery Materials
Authors: Yeqing Jin | Xiangdong Wang | Mingjia Yao | Di Qiu | Jinyang Xi | Lili Xi | Jiong Yang
Source: Research Square (preprint, 2023-06-22)
Field: Materials Science — Materials Chemistry

High-throughput deformation potential and electrical transport calculations Abstract Deformation potential plays an important role in electrical transport properties. Here, we design a high-throughput method for calculating deformation potential for semiconductors in MatHub-3d database. The deformation potential in this work is computed from the band edge (valence band maximum and conduction band minimum) variations with respect to the volume change. A key quantity in the workflow is the reference level which can measure the band edge change accurately. In order to adapt the calculation of reference level to a high-throughput manner, the average value of the first valence electron energy band associated with each compound is used as the reference level. Deformation potentials for 11,993 materials are calculated using the above-mentioned method. By considering the calculated deformation potentials, electronic structures and bulk moduli, 9,957 compounds with converged electrical transport properties are obtained. 332 promising p-type thermoelectric materials, and 321 n-type entries are then proposed. Among them, 156 compounds are screened to having both potentially good n- and p-type thermoelectric transport properties. The band structures and chemical bonding information for several typical compounds are further presented to reveal favorable band and bonding features for thermoelectrics. Throughput ; Deformation (meteorology) ; Computer science ; Engineering physics ; Materials science ; Physics ; Telecommunications ; Composite material Machine Learning in Materials Science ; Advanced Thermoelectric Materials and Devices ; Thermal properties of materials
Source:  (article, 2023-01-01)
Field: Chemistry — Organic Chemistry

Design, Identification and Anti-Bacterial activity of New Tropylated Heterocycles This work highlights design some modern tropylated five and six substituted pyrazole and dihydropyridine hetero cyclic derivatives.These derivatives obtained by efficient one pot reaction, this one involve direct N-tropylation of substituted pyrazole and dihydropyridine derivatives in conventional alcoholic solvent under reflux condition.The chemical structures of novel designed forms proved through FT-IR, 13C-NMR, CHNS elemental analysis and anti-bacterial activity. Identification (biology) ; Chemistry ; Combinatorial chemistry ; Biochemical engineering ; Computational biology ; Computer science ; Biology ; Engineering Synthesis and biological activity
Authors: Patricia G. López-Cárdenas
Source: ITESO Institutional Repository (ReI) (Western Institute of Technology and Higher Education) (article, 2023-09-01)
Field: Chemistry — Electrochemistry

Optimal Design of Nanostructured Sensors: An Approach Based on the Response Surface Methodology En los últimos años se han desarrollado sensores de muchos tipos y para una gran variedad de usos o aplicaciones. En esta tesis, se presenta un enfoque basado en datos para optimizar el diseño de sensores altamente sensible al peróxido de hidrógeno (H2O2) basados en arreglos de nanoalambres auto soportados de níquel (Ni NW), utilizando la metodología de superficie de respuesta (RSM). Los nanoalambres (NW) fueron desarrollados por la técnica de síntesis electroquímica asistida por membranas nanoporosas que fungen como moldes, utilizando como metal los iones de níquel para el crecimiento de los nanoalambres. RSM es aplicada utilizando datos experimentales obtenidos por voltamperometría cíclica (CV) optimizando el diseño de estos sensores nanoestructurados para detectar H2O2. El objetivo es mejorar el rendimiento del sensor variando la longitud de Ni NW al modificar las condiciones de trabajo, incluyendo la concentración de H2O2 y el potencial de medición aplicado. Se empleó con éxito RSM logrando identificar las condiciones teóricas óptimas para el sensor: con una longitud de NW de 2.64 μm, una concentración de 3.25 mM H2O2 y un potencial de detección de 0.02 V. Se fabricó un sensor con la longitud óptima de los nanoalambres obtenida por el modelo y se validó su rendimiento, comparándolo con sensores de diferentes longitudes de nanoalambres: un sensor plano de Ni; y otro sensor nanoestructurado Ni NW. El sensor optimizado logra una reducción del 50 % en el límite de detección (LOD) al H2O2 y un aumento del 18 % en sensibilidad al H2O2, respecto al sensor nanoestructurado. El sensor optimizado es al menos 35 veces más sensible para detectar H2O2 que sensores con geometrías planas, de uso estándar en aplicaciones comerciales. Estos resultados resaltan el potencial de RSM como una poderosa y rentable herramienta estadística para optimizar sensores nanoestructurados y acelerar el ciclo de diseño-construcción-prueba. El sensor de H2O2 optimizado se puede aplicar en la industria alimentaria, diagnóstico médico y monitoreo ambiental. Este sensor puede mejorar significativamente la detección de glucosa en muestras no invasivas como lágrimas y saliva al combinarlo con enzimas de glucosa oxidasa inmovilizadas, crucial en el continuo monitoreo de glucosa en pacientes con diabetes mellitus. RSM permite futuras extensiones para investigar otras variables de diseño y materiales de detección, así como optimizar los sensores para detectar diferentes sustancias, fomentando los avances en las tecnologías de sensores. Optimal design ; Surface (topology) ; Sensitivity (control systems) ; Field (mathematics) ; Design elements and principles Electrochemical Analysis and Applications ; Analytical Chemistry and Sensors ; Electrochemical sensors and biosensors