jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Akiko N. Itakura | Naoya Miyauchi | Yoshiharu Murase | Taro Yakabe | Masahiro Kitajima | Satoka Aoyagi
Source: Scientific Reports (article, 2021-04-20)
Field: Materials Science — Metals and Alloys

Model of local hydrogen permeability in stainless steel with two coexisting structures The dynamics of hydrogen in metals with mixed grain structure is not well understood at a microscopic scale. One of the biggest issues facing the hydrogen economy is "hydrogen embrittlement" of metal induced by hydrogen entering and diffusing into the material. Hydrogen diffusion in metallic materials is difficult to grasp owing to the non-uniform compositions and structures of metal. Here a time-resolved "operando hydrogen microscope" was used to interpret local diffusion behaviour of hydrogen in the microstructure of a stainless steel with austenite and martensite structures. The martensite/austenite ratios differed in each local region of the sample. The path of hydrogen permeation was inferred from the time evolution of hydrogen permeation in several regions. We proposed a model of hydrogen diffusion in a dual-structure material and verified the validity of the model by simulations that took into account the transfer of hydrogen at the interfaces. Hydrogen ; Hydrogen embrittlement ; Materials science ; Austenite ; Martensite ; Diffusion ; Microstructure ; Metal ; Permeability (electromagnetism) ; Permeation ; Metallurgy ; Chemical physics ; Thermodynamics ; Chemistry ; Corrosion ; Membrane ; Physics Hydrogen embrittlement and corrosion behaviors in metals ; Hydrogen Storage and Materials ; Nuclear Materials and Properties
Authors: Xiaoxian Li | Yuanxun Wang | Yaxin Ouyang | Zhenyang Yu | Beibei Zhang | Jingran Zhang | Haofeng Shi | Han Zuilhof | Yunfei Du
Source: The Journal of Organic Chemistry (article, 2021-06-29)
Field: Chemistry — Organic Chemistry

Unexpected Substituent Effects in Spiro-Compound Formation: Steering <i>N</i>-Aryl Propynamides and DMSO toward Site-Specific Sulfination in Quinolin-2-ones or Spiro[4,5]trienones A highly substituent-dependent rearrangement allows for the novel and SOCl<sub>2</sub>-induced divergent synthesis of 3-methylthioquinolin-2-ones and 3-methylthiospiro[4.5]trienones through intramolecular electrophilic cyclization of <i>N</i>-aryl propyamides. DMSO acts as both solvent and sulfur source, and use of DMSO-<i>h</i><sub>6</sub>/<i>d</i><sub>6</sub> enables the incorporation of SCH<sub>3</sub> or SCD<sub>3</sub> moieties to the 3-position of the heterocyclic framework. Different <i>para</i>-substituents trigger divergent reaction pathways leading to the formation of quinolin-2-ones for mild substituents and spiro[4,5]trienones for both electron-withdrawing and -donating substituents, respectively. On the basis of both computational and experimental results, a new mechanism has been put forward that accounts for the exclusive spirolization/defluorination process and the surprising substituent effects. Substituent ; Chemistry ; Aryl ; Intramolecular force ; Electrophile ; Stereochemistry ; Solvent ; Medicinal chemistry ; Catalysis ; Organic chemistry ; Alkyl Sulfur-Based Synthesis Techniques ; Synthesis and Catalytic Reactions ; Catalytic C–H Functionalization Methods
Authors: Gisya Abdi | Abdolhamid Alizadeh | Wojciech Grochala | A. Szczurek
Source: Nanomaterials (review, 2021-08-31)
Field: Materials Science — Materials Chemistry

Developments in Synthesis and Potential Electronic and Magnetic Applications of Pristine and Doped Graphynes Doping and its consequences on the electronic features, optoelectronic features, and magnetism of graphynes (GYs) are reviewed in this work. First, synthetic strategies that consider numerous chemically and dimensionally different structures are discussed. Simultaneous or subsequent doping with heteroatoms, controlling dimensions, applying strain, and applying external electric fields can serve as effective ways to modulate the band structure of these new sp<sup>2</sup>/sp allotropes of carbon. The fundamental band gap is crucially dependent on morphology, with low dimensional GYs displaying a broader band gap than their bulk counterparts. Accurately chosen precursors and synthesis conditions ensure complete control of the morphological, electronic, and physicochemical properties of resulting GY sheets as well as the distribution of dopants deposited on GY surfaces. The uniform and quantitative inclusion of non-metallic (B, Cl, N, O, or P) and metallic (Fe, Co, or Ni) elements into graphyne derivatives were theoretically and experimentally studied, which improved their electronic and magnetic properties as row systems or in heterojunction. The effect of heteroatoms associated with metallic impurities on the magnetic properties of GYs was investigated. Finally, the flexibility of doped GYs' electronic and magnetic features recommends them for new electronic and optoelectronic applications. Dopant ; Materials science ; Doping ; Heteroatom ; Band gap ; Heterojunction ; Electronic structure ; Magnetism ; Electronic band structure ; Nanotechnology ; Chemical physics ; Condensed matter physics ; Optoelectronics ; Chemistry ; Organic chemistry ; Physics Graphene research and applications ; Advancements in Battery Materials ; Supercapacitor Materials and Fabrication
Authors: Daniel Schwalbe‐Koda | Avelino Corma | Yuriy Román‐Leshkov | Manuel Moliner | Rafael Gómez‐Bombarelli
Source: The Journal of Physical Chemistry Letters (article, 2021-10-28)
Field: Chemistry — Inorganic Chemistry

Data-Driven Design of Biselective Templates for Intergrowth Zeolites Zeolites are inorganic materials with wide industrial applications due to their topological diversity. Tailoring confinement effects in zeolite pores, for instance by crystallizing intergrown frameworks, can improve their catalytic and transport properties, but controlling zeolite crystallization often relies on heuristics. In this work, we use computational simulations and data mining to design organic structure-directing agents (OSDAs) to favor the synthesis of intergrown zeolites. First, we propose design principles to identify OSDAs which are selective toward both end members of the disordered structure. Then, we mine a database of hundreds of thousands of zeolite-OSDA pairs and downselect OSDA candidates to synthesize known intergrowth zeolites such as CHA/AFX, MTT/TON, and BEC/ISV. The computationally designed OSDAs balance phase competition metrics and shape selectivity toward the frameworks, thus bypassing expensive dual-OSDA approaches typically used in the synthesis of intergrowths. Finally, we propose potential OSDAs to obtain hypothesized disordered frameworks such as AEI/SAV. This work may accelerate zeolite discovery through data-driven synthesis optimization and design. Template ; Materials science ; Computer science ; Nanotechnology Zeolite Catalysis and Synthesis ; Catalysis and Hydrodesulfurization Studies ; Concrete and Cement Materials Research
Authors: Saswata Dasgupta | Eleftherios Lambros | John P. Perdew | Francesco Paesani
Source: ChemRxiv (preprint, 2021-10-04)
Field: Materials Science — Materials Chemistry

Elevating Density Functional Theory to Chemical Accuracy for Water Simulations through a Density-Corrected Many-Body Formalism Density functional theory (DFT) has been extensively used to model the properties of water. Albeit maintaining a good balance between accuracy and efficiency, no density functional has so far achieved the degree of accuracy necessary to correctly predict the properties of water across the entire phase diagram. Here, we present density-corrected SCAN (DC-SCAN) calculations for water which, minimizing density-driven errors, elevate the accuracy of the SCAN functional to that of “gold standard” coupled-cluster theory. Building upon the accuracy of DC-SCAN within a many-body formalism, we introduce a data-driven many-body potential energy function, MB-SCAN(DC), that quantitatively reproduces coupled cluster reference values for interaction, binding, and individual many-body energies of water clusters. Importantly, molecular dynamics simulations carried out with MB-SCAN(DC) also reproduce the properties of liquid water, which thus demonstrates that MB-SCAN(DC) is effectively the first DFT-based model that correctly describes water from the gas to the liquid phase. Formalism (music) ; Density functional theory ; Phase diagram ; Water body ; Liquid water ; Statistical physics ; Time-dependent density functional theory ; Cluster (spacecraft) ; Computational physics ; Physics ; Chemistry ; Computer science ; Phase (matter) ; Computational chemistry ; Thermodynamics ; Quantum mechanics ; Environmental science Machine Learning in Materials Science ; Theoretical and Computational Physics ; Spectroscopy and Quantum Chemical Studies
Authors: Rafiq Mulla | M.K. Rabinal
Source: Materials for Renewable and Sustainable Energy (article, 2021-01-30)
Field: Materials Science — Materials Chemistry

CuO/CuxS composites fabrication and their thermoelectric properties Abstract Herein, copper oxide/copper sulfide (CuO/Cu x S) composites have been prepared by treating CuO with thiourea by an aqueous hydrothermal route and their thermoelectric properties are studied. The electrical conductivity is improved with the increase in thiourea content, as a result, thermoelectric power factor increased from 10 –4 to 10 1 µW m −1 K −2 , and thermal conductivity of the CuO is also found to decrease with thiourea treatment. A detailed analysis indicated that these changes are due to the formation of copper sulfide (Cu x S) in the CuO compound; a small fraction of electrically good conducting Cu x S in the bulk CuO has produced composites with better electrical conductivity. These low-cost and non-toxic materials can be useful in thermoelectric energy conversion applications. Thiourea ; Copper sulfide ; Materials science ; Thermoelectric effect ; Copper ; Electrical resistivity and conductivity ; Seebeck coefficient ; Sulfide ; Oxide ; Thermoelectric materials ; Composite material ; Copper oxide ; Thermal conductivity ; Conductivity ; Hydrothermal circulation ; Fabrication ; Metallurgy ; Chemical engineering ; Chemistry Advanced Thermoelectric Materials and Devices ; Copper-based nanomaterials and applications ; ZnO doping and properties
Authors: Sanni M. A. Färkkilä | E. Toby Kiers | Raivo Jaaniso | Uno Mäeorg | Roger M. Leblanc | Kathleen K. Treseder | Zhenhui Kang | Leho Tedersoo
Source: Biological reviews/Biological reviews of the Cambridge Philosophical Society (article, 2021-06-17)
Field: Materials Science — Materials Chemistry

Fluorescent nanoparticles as tools in ecology and physiology Fluorescent nanoparticles (FNPs) have been widely used in chemistry and medicine for decades, but their employment in biology is relatively recent. Past reviews on FNPs have focused on chemical, physical or medical uses, making the extrapolation to biological applications difficult. In biology, FNPs have largely been used for biosensing and molecular tracking. However, concerns over toxicity in early types of FNPs, such as cadmium-containing quantum dots (QDs), may have prevented wide adoption. Recent developments, especially in non-Cd-containing FNPs, have alleviated toxicity problems, facilitating the use of FNPs for addressing ecological, physiological and molecule-level processes in biological research. Standardised protocols from synthesis to application and interdisciplinary approaches are critical for establishing FNPs in the biologists' tool kit. Here, we present an introduction to FNPs, summarise their use in biological applications, and discuss technical issues such as data reliability and biocompatibility. We assess whether biological research can benefit from FNPs and suggest ways in which FNPs can be applied to answer questions in biology. We conclude that FNPs have a great potential for studying various biological processes, especially tracking, sensing and imaging in physiology and ecology. Nanotechnology ; Ecology ; Biology ; Materials science Carbon and Quantum Dots Applications ; Quantum Dots Synthesis And Properties ; Advanced biosensing and bioanalysis techniques
Authors: Mohammad Ruhul Amin Bhuiyan | Hayati Mamur | Mehmet Ali Üstüner | Ömer Faruk Dilmaç
Source: GAZI UNIVERSITY JOURNAL OF SCIENCE (article, 2021-10-06)
Field: Materials Science — Materials Chemistry

Current and Future Trend Opportunities of Thermoelectric Generator Applications in Waste Heat Recovery Today, with the increase of industrialization, the waste heat emitted by the industrial machines used has started to increase. Therefore, the energy efficiency of these devices also decreases. In addition, this waste heat remains a bad factor that plays a role in the world's climate change. Governments are implementing incentive policies to increase energy efficiency and reduce greenhouse gas emissions. Therefore, both scientists and engineers strive for a cleaner environment and energy. Thermoelectric generators (TEGs) are one of the devices that contribute to energy efficiency and sustainable energy production by ensuring the recovery of a certain part of the waste heat emitted by these machines to the environment. The TEGs have found traditional uses from the waste heat of microprocessors to the waste heat of stoves. However, their proliferation is limited by their efficiency less than 10% and their high purchasing costs. Academicians and engineers continue to work without slowing down to overcome these. The semiconductors with low thermal conductivity and high electrical conductivity are the main subjects studied in this field. With overcoming these difficulties, it is aimed to use thermoelectric generators in the future to convert the waste heat of almost all devices into electrical energy. Therefore, the main purpose of this study is to investigate the current innovations of TEGs and to determine the future trend. Among the main findings of this study, it is predicted that TEGs will be widely used in areas where there is a need for silent and maintenance-free energy in the future. Waste heat ; Thermoelectric generator ; Waste heat recovery unit ; Thermoelectric effect ; Electricity ; Efficient energy use ; Work (physics) ; Thermoelectric materials ; Greenhouse gas ; Heat recovery ventilation ; Environmental science ; Waste management ; Process engineering ; Materials science ; Thermal conductivity ; Mechanical engineering ; Electrical engineering ; Engineering ; Heat exchanger Advanced Thermoelectric Materials and Devices ; Innovative Energy Harvesting Technologies ; Energy Harvesting in Wireless Networks
Authors: A. Gavezzotti | Leonardo Lo Presti | Silvia Rizzato
Source: CrystEngComm (article, 2021-12-14)
Field: Chemistry — Physical and Theoretical Chemistry

Molecular dynamics simulation of organic materials: structure, potentials and the MiCMoS computer platform Molecular dynamics simulation shows atoms in action: liquids, crystals, mesophases, nanoparticles trace their paths in time, temperature and pressure in a computing platform designed for organic small molecules. Molecular dynamics ; TRACE (psycholinguistics) ; Chemical physics ; Molecule ; Materials science ; Action (physics) ; Dynamics (music) ; Nanoparticle ; Organic molecules ; Nanotechnology ; Chemistry ; Computational chemistry ; Organic chemistry ; Physics Advanced Physical and Chemical Molecular Interactions ; Advanced Chemical Physics Studies ; Various Chemistry Research Topics
Authors: Sankha S. Basu | Sylwia A. Stopka | Walid M. Abdelmoula | Elizabeth C. Randall | Begoña Giménez | Michael S. Regan | David Calligaris | Fake Lu | Isaiah Norton | Melissa Anne Mallory | Sandro Santagata | Deborah Dillon | Mehra Golshan | Nathalie Y.R. Agar
Source: npj Breast Cancer (article, 2021-09-09)
Field: Chemistry — Spectroscopy

Interim clinical trial analysis of intraoperative mass spectrometry for breast cancer surgery Optimal resection of breast tumors requires removing cancer with a rim of normal tissue while preserving uninvolved regions of the breast. Surgical and pathological techniques that permit rapid molecular characterization of tissue could facilitate such resections. Mass spectrometry (MS) is increasingly used in the research setting to detect and classify tumors and has the potential to detect cancer at surgical margins. Here, we describe the ex vivo intraoperative clinical application of MS using a liquid micro-junction surface sample probe (LMJ-SSP) to assess breast cancer margins. In a midpoint analysis of a registered clinical trial, surgical specimens from 21 women with treatment naïve invasive breast cancer were prospectively collected and analyzed at the time of surgery with subsequent histopathological determination. Normal and tumor breast specimens from the lumpectomy resected by the surgeon were smeared onto glass slides for rapid analysis. Lipidomic profiles were acquired from these specimens using LMJ-SSP MS in negative ionization mode within the operating suite and post-surgery analysis of the data revealed five candidate ions separating tumor from healthy tissue in this limited dataset. More data is required before considering the ions as candidate markers. Here, we present an application of ambient MS within the operating room to analyze breast cancer tissue and surgical margins. Lessons learned from these initial promising studies are being used to further evaluate the five candidate biomarkers and to further refine and optimize intraoperative MS as a tool for surgical guidance in breast cancer. Lumpectomy ; Breast cancer ; Medicine ; Breast-conserving surgery ; Interim analysis ; Cancer ; Clinical trial ; Radiology ; Mastectomy ; Pathology ; Internal medicine Mass Spectrometry Techniques and Applications ; Advanced Proteomics Techniques and Applications ; Ion-surface interactions and analysis
Authors: Abdallah Musa Mohammed | Shuming Yang
Source: African Journal of Agricultural Research (article, 2021-02-11)
Field: Chemistry — Analytical Chemistry

Detection and quantification of cow milk adulteration using portable near-infrared spectroscopy combined with chemometrics Milk adulteration is a common phenomenon in many countries, which draws extensive attention from humans due to health hazards that might result in some fatal diseases. In this study, a portable near-infrared (NIR) spectrometer combined with multivariate analysis was used to detect and quantify milk adulteration. Fresh cow milk samples were collected from eight dairy farms in Beijing and Hebei province of China. Water, urea, starch and goat milk were used to adulterate milk at 11 different concentrations. The data driven soft independent modeling of class analogy (DD-SIMCA) method was employed for qualitative analysis. Partial least squares regression (PLSR) was applied for statistical analysis of the obtained NIR spectral data. The results showed that the DD-SIMCA approach achieved satisfactory classification. By the PLSR model, standard error of prediction (SEP) values of 4.35, 0.34, 4.74 and 5.56 g/L were obtained for water, urea, starch and goat milk, respectively. These results demonstrated the feasibility and reliability of NIR spectroscopy combined with multivariate analysis in the prediction of the total contents of the investigated adulterants in cow milk. Key words: Portable near-infrared (NIR)-spectroscopy, milk adulteration, DD-SIMCA, Partial least squares (PLS) regression. Partial least squares regression ; Chemometrics ; Food science ; Near-infrared spectroscopy ; Mathematics ; Cow milk ; Multivariate statistics ; Principal component analysis ; Chemistry ; Statistics ; Chromatography ; Biology Spectroscopy and Chemometric Analyses ; Identification and Quantification in Food ; Advanced Chemical Sensor Technologies
Authors: Shingo Urata | Nobuhiro Nakamura | Tomofumi Tada | Hideo Hosono
Source: Journal of the American Ceramic Society (article, 2021-03-13)
Field: Materials Science — Ceramics and Composites

Molecular dynamics study on the co‐doping effect of Al <sub>2</sub> O <sub>3</sub> and fluorine to reduce Rayleigh scattering of silica glass Abstract Further attenuation of Rayleigh scattering of silica glass is required to extend the capacity of long‐distance optical fiber communication. To theoretically examine the effect of aluminum and fluorine co‐doping on the density fluctuations of silica glass, which is related to Rayleigh scattering, a set of force‐matching potentials (FMP) for simulating F‐doped aluminosilicates was developed using Bayesian optimization based on density functional theory calculations. Molecular dynamics (MD) simulations with the new FMP could evaluate the densities of silica glasses to which a small amount of fluorine was doped and those of aluminosilicate glasses with a wide range of aluminum contents within reasonable accuracy. The FMP successfully represents the changing role of aluminum from a network former without a compensating cation (threefold coordination) to that with a compensating cation and a charge compensator in the aluminosilicates. Indeed, relative concentrations of four, five, and sixfold‐coordinated aluminum observed by NMR measurements were reproduced better than the original Teter potential at a high aluminum content. At an aluminum content lower than 1 mol%, threefold‐coordinated aluminum was observed, which is consistent with ESR measurements. After careful validations of the FMP, the effect of the co‐doping of alumina and fluorine on the density fluctuations of silica glass was computationally examined. Consequently, it was expected that the co‐doping might not sufficiently attenuate the Rayleigh scattering, even though 1 wt% fluorine would be able to reduce the density fluctuations of aluminosilicate glasses for some extent. This is because more alumina‐doping increases density fluctuations of silica glass if the drawing temperature and procedure are the same with those for silica glass fiber. Thereby, a possible fabrication process to sufficiently attenuate the Rayleigh scattering of the F‐doped aluminosilicate glass was proposed, according to the density fluctuation analysis at high temperature. Aluminosilicate ; Doping ; Rayleigh scattering ; Aluminium ; Materials science ; Fluorine ; Silica glass ; Scattering ; Molecular dynamics ; Analytical Chemistry (journal) ; Mineralogy ; Chemistry ; Composite material ; Computational chemistry ; Optics ; Organic chemistry ; Metallurgy ; Physics ; Optoelectronics Glass properties and applications ; Luminescence Properties of Advanced Materials ; Silicon Nanostructures and Photoluminescence