jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yang Bai
Source: Frontiers in Materials (article, 2021-02-26)
Field: Materials Science — Materials Chemistry

Photoresponsive Piezoelectrics Most piezoelectric materials are not interactive with visible light, meaning that their band gaps are beyond the photon energies of the visible part of the light spectrum. The first narrow band gap (1.1 eV, the same as silicon) ferroelectric material based on the oxide perovskite structure has been achieved by doping Ni on the B-sites of KNbO 3 and paring the Ni 2+ ions with oxygen vacancies to form defect dipoles to ease the band-band transition. This band gap engineered ferroelectric material has also been proved to be piezoelectric. The Ni-doping strategy for band gap engineering has been successfully applied to other perovskite compositions. As a result, several materials with simultaneously good piezoelectricity and a visible-range band gap have been developed. Such photoresponsive piezoelectrics have potential applications in opto-electrical dual-source actuators, single-material multi-sensors and multi-source energy harvesters. This mini review focuses on the works of simultaneous tuning of piezoelectricity and band gap, which have not previously been discussed as an individual topic in existing reviews. Pioneer works on the applications of photoresponsive piezoelectrics are also presented. Since most of such materials are built on the frame of lead-free perovskite oxides, their band gap (without degrading the piezoelectricity) provides an additional benefit to environmentally friendly lead-free piezoelectrics (compared to lead-based counterparts such as PZT [Pb(Zr,Ti)O 3 )]. This review aims to draw the attention of piezoelectric scientists and device engineers, so that potential applications of photoresponsive piezoelectrics can be comprehensively investigated, as well as more material options that can be offered in future works. Piezoelectricity ; Ferroelectricity ; Materials science ; Band gap ; Perovskite (structure) ; Doping ; Optoelectronics ; Nanotechnology ; Piezoelectric coefficient ; Visible spectrum ; Dipole ; Dielectric ; Chemistry ; Composite material ; Crystallography Ferroelectric and Piezoelectric Materials ; Perovskite Materials and Applications ; Multiferroics and related materials
Authors: Ika Septiana | Bambang Purwono | Chairil Anwar | Beta Achromi Nurohmah | Jufrizal Syahri
Source: Indonesian Journal of Chemistry (article, 2021-11-17)
Field: Chemistry — Organic Chemistry

Synthesis and Docking Study of 2–Aryl-4,5-diphenyl-1&lt;i&gt;H&lt;/i&gt;-imidazole Derivatives as Lead Compounds for Antimalarial Agent Series of 2-aryl-4,5-diphenyl-1H-imidazole derivatives of 2-(4-hydroxy-3-methoxyphenyl)-4,5-diphenyl-1H-imidazole (1), 2-(4,5-dimethoxyphenyl)-4,5-diphenyl-1H-imidazole (2) and 2-(4-methoxyphenyl)-4,5-diphenyl-1H-imidazole (3) were produced and evaluated for their in vitro antimalarial activities against the chloroquine-sensitive Plasmodium falciparum 3D7 strain. A molecular docking study was also carried out against the crystal protein of Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) (PDB ID: 1J3I.pdb) to predict the interaction between the compounds and protein. The physicochemical and pharmacokinetic parameters were computationally performed to predict the parameters of the absorption, distribution, metabolism, excretion, and toxicity (ADMET). Imidazoles were synthesized from aryl aldehyde derivatives with benzyl and ammonium acetate in glacial acetic acid using microwave-assisted-organic synthesis. Compounds 1, 2, and 3 were produced in 64.33, 50.56, and 70.55% yields, respectively. The IC50 of compounds 1, 2, and 3 against chloroquine-sensitive Plasmodium falciparum 3D7 strain was found to be 1.14, 5.28, and 2.42 µM, respectively. The molecular docking study agreed with the in vitro data by showing the lowest CDOCKER energy for compound 1 (-47.48 kcal/mol), followed by 3 (-43.79 kcal/mol) and 2 (-41.47 kcal/mol). The physicochemical and pharmacokinetic parameters showed that imidazoles 1, 2, and 3 obeyed Lipinski rules of five to propose as lead compounds for the antimalarial agents. Chemistry ; Imidazole ; Aryl ; Protein Data Bank (RCSB PDB) ; Stereochemistry ; Plasmodium falciparum ; Docking (animal) ; ADME ; In vitro ; Organic chemistry ; Biochemistry Synthesis and Characterization of Heterocyclic Compounds ; Synthesis and biological activity ; Quinazolinone synthesis and applications
Authors: Rongcheng Wang | Yang Zhao | Qing Chang | Fengshi Yin | Xiaoming Wang | Wenyu Wang | Zhiqiang Ren | Guofeng Han
Source: Frontiers in Materials (article, 2021-08-30)
Field: Materials Science — Materials Chemistry

Microstructure and Mechanical Properties of Additively Manufactured Ni-Al Bronze Parts Using Cold Metal Transfer Process In this paper, the microstructure and mechanical properties of the SG-CuAl8Ni6 Ni-Al bronze straight wall were studied, which was fabricated by the cold metal transfer (CMT) arc additive manufacturing technology. This Ni-Al bronze cladding layer of SG-CuAl8Ni6 is composed mainly of α-Cu, residual β phase, rich Pb phase and κ phase. The microstructure of this multilayer single-channel Ni-Al bronze straight wall circulating presents the overall periodic law, which changes from fine cellular crystals, columnar crystals to dendritic crystals with the increase of the distance from the substrate. The Vickers hardness value of the Ni-Al bronze straight wall decreases with the distance of substrate are between 155 and 185 HV 0.5 . The microhardness and elastic modulus of the Ni-Al bronze specimen are 1.57 times and 1.99 times higher than these of the brass matrix, respectively. The ultimate tensile strength (UTS) of the straight wall in the welding direction and 45° downward-sloping is greater than that of about 550 MPa in the stacking direction, and the elongation value in the welding direction is the highest. With the increase in interlayer temperature, the grain size increased gradually, and the tensile strength decreases slightly. Materials science ; Microstructure ; Bronze ; Ultimate tensile strength ; Indentation hardness ; Composite material ; Brass ; Metallurgy ; Copper Metallurgy and Material Science ; Additive Manufacturing Materials and Processes ; Additive Manufacturing and 3D Printing Technologies
Authors: Jeffrey M. Dick
Source: Computational and Systems Oncology (article, 2021-01-12)
Field: Chemistry — Spectroscopy

Water as a reactant in the differential expression of proteins in cancer Abstract Introduction . How proteomes differ between normal tissue and tumor microenvironments is an important question for cancer biochemistry. Methods . More than 250 datasets for differentially expressed (up‐ and downregulated) proteins compiled from the literature were analyzed to calculate the stoichiometric hydration state, which represents the number of water molecules in theoretical mass‐balance reactions to form the proteins from a set of basis species. Results . The analysis shows increased stoichiometric hydration state of differentially expressed proteins in cancer compared to normal tissue. In contrast, experiments with different cell types grown in 3D compared to monolayer culture, or exposed to hyperosmotic conditions under high salt or high glucose, cause proteomes to “dry out” as measured by decreased stoichiometric hydration state of the differentially expressed proteins. Conclusion . These findings reveal a basic physicochemical link between proteome composition and water content, which is elevated in many tumors and proliferating cells. Proteome ; Stoichiometry ; Chemistry ; Cancer cell ; Cancer ; Biology ; Biochemistry ; Cell biology ; Biophysics ; Genetics Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies
Authors: Andrea M. Brunner | Philip Lössl | Paul P. Geurink | Huib Ovaa | Pascal Albanese | Maarten Altelaar | Albert J. R. Heck | Richard A. Scheltema
Source: Molecular & Cellular Proteomics (article, 2021-01-01)
Field: Chemistry — Spectroscopy

Quantifying Positional Isomers (QPI) by Top-Down Mass Spectrometry Proteomics has exposed a plethora of posttranslational modifications, but demonstrating functional relevance requires new approaches. Top-down proteomics of intact proteins has the potential to fully characterize protein modifications in terms of amount, site(s), and the order in which they are deposited on the protein; information that so far has been elusive to extract by shotgun proteomics. Data acquisition and analysis of intact multimodified proteins have however been a major challenge, in particular for positional isomers that carry the same number of modifications at different sites. Solutions were previously proposed to extract this information from fragmentation spectra, but these have so far mainly been limited to peptides and have entailed a large degree of manual interpretation. Here, we apply high-resolution Orbitrap fusion top-down analyses in combination with bioinformatics approaches to attempt to characterize multiple modified proteins and quantify positional isomers. Automated covalent fragment ion type definition, detection of mass precision and accuracy, and extensive use of replicate spectra increase sequence coverage and drive down false fragment assignments from 10% to 1.5%. Such improved performance in fragment assignment is key to localize and quantify modifications from fragment spectra. The method is tested by investigating positional isomers of Ubiquitin mixed in known concentrations, which results in quantification of high ratios at very low standard errors of the mean (<5%), as well as with synthetic phosphorylated peptides. Application to multiphosphorylated Bora provides an estimation of the so far unknown stoichiometry of the known set of phosphosites and uncovers new sites from hyperphosphorylated Bora. Mass spectrometry ; Chemistry ; Chromatography Mass Spectrometry Techniques and Applications ; Advanced Proteomics Techniques and Applications ; Metabolomics and Mass Spectrometry Studies
Authors: Shashank Shekhar Mishra | Anurag Bajpai | Thakur Prasad Yadav | Ram Manohar Yadav | Anand B. Puthirath | Liangzi Deng | Moein Adnani | C. W. Chu | Róbert Vajtai | Pulickel M. Ajayan | Krishanu Biswas | N.K. Mukhopadhyay
Source: Journal of Alloys and Compounds (article, 2021-11-24)
Field: Materials Science — Electronic, Optical and Magnetic Materials

An experimental and theoretical investigation on structure-property correlation of Cu2Mn1Al1−xGax full-Heusler alloy Alloy ; Materials science ; Property (philosophy) ; Metallurgy ; Condensed matter physics ; Crystallography ; Chemistry ; Physics Heusler alloys: electronic and magnetic properties ; Advanced Welding Techniques Analysis ; Magnetic Properties and Applications
Authors: Marc N. Muñiz | Christine Altinis-Kiraz | Mary E. Emenike
Source: Journal of Chemical Education (article, 2021-12-16)
Field: Chemistry — Physical and Theoretical Chemistry

Extending Equity, Access, and Inclusion: An Evolving Multifaceted Approach to Transform a General Chemistry Course at a Large, Flagship, Research Institution Robust efforts to improve equity, access, and inclusion are necessary in STEM gateway courses at the undergraduate level. Here, we describe an ongoing course transformation of an extended general chemistry sequence at a large, flagship, research-intensive institution. This course enrolls a diverse group of students who have limited preparation in math or writing. Many of the students are also from underrepresented or minoritized backgrounds, which lends further urgency to the need for equity-oriented course transformation. The transformation itself utilizes an array of evidence-based practices, such as active learning with Learning Assistants as facilitators in lectures and recitations, frequent low- and moderate-stakes assessments, exam wrappers, and mindset and values-affirmation interventions. We discuss the implementation of these reforms in the context of equity, access, and inclusion, as well as implications for instruction and future research on student outcomes. Equity (law) ; Mindset ; Inclusion (mineral) ; Context (archaeology) ; Institution ; Mathematics education ; Curriculum ; Psychological intervention ; Gateway (web page) ; Medical education ; Psychology ; Chemistry ; Pedagogy ; Computer science ; Political science ; Sociology ; Medicine ; World Wide Web ; Social science Various Chemistry Research Topics ; Innovative Teaching Methods ; Educational Strategies and Epistemologies
Authors: Bowen Zheng | Zeyu Zheng | Grace X. Gu
Source: Nano Futures (article, 2021-11-23)
Field: Materials Science — Materials Chemistry

Uncertainty quantification and prediction for mechanical properties of graphene aerogels via Gaussian process metamodels Abstract Graphene aerogels (GAs), a special class of 3D graphene assemblies, are well known for their exceptional combination of high strength, lightweightness, and high porosity. However, due to microstructural randomness, the mechanical properties of GAs are also highly stochastic, an issue that has been observed but insufficiently addressed. In this work, we develop Gaussian process metamodels to not only predict important mechanical properties of GAs but also quantify their uncertainties. Using the molecular dynamics simulation technique, GAs are assembled from randomly distributed graphene flakes and spherical inclusions, and are subsequently subject to a quasi-static uniaxial tensile load to deduce mechanical properties. Results show that given the same density, mechanical properties such as the Young’s modulus and the ultimate tensile strength can vary substantially. Treating density, Young’s modulus, and ultimate tensile strength as functions of the inclusion size, and using the simulated GA results as training data, we build Gaussian process metamodels that can efficiently predict the properties of unseen GAs. In addition, statistically valid confidence intervals centered around the predictions are established. This metamodel approach is particularly beneficial when the data acquisition requires expensive experiments or computation, which is the case for GA simulations. The present research quantifies the uncertain mechanical properties of GAs, which may shed light on the statistical analysis of novel nanomaterials of a broad variety. Ultimate tensile strength ; Randomness ; Materials science ; Gaussian process ; Graphene ; Scaling ; Metamodeling ; Modulus ; Gaussian ; Porosity ; Computation ; Process (computing) ; Work (physics) ; Computer science ; Biological system ; Composite material ; Nanotechnology ; Mechanical engineering ; Algorithm ; Mathematics ; Physics ; Engineering ; Statistics Graphene research and applications ; Machine Learning in Materials Science ; Supercapacitor Materials and Fabrication
Authors: H P Martins | G Conti | I Cordova | L Falling | H Kersell | F Salmassi | E Gullikson | I Vishik | C Baeumer | P Naulleau | C M Schneider | S Nemsak
Source: Journal of Physics D Applied Physics (article, 2021-08-24)
Field: Materials Science — Surfaces, Coatings and Films

Near total reflection x-ray photoelectron spectroscopy: quantifying chemistry at solid/liquid and solid/solid interfaces Abstract Near total reflection regime has been widely used in x-ray science, specifically in grazing incidence small angle x-ray scattering and in hard x-ray photoelectron spectroscopy (XPS). In this work, we introduce some practical aspects of using near total reflection (NTR) in ambient pressure XPS and apply this technique to study chemical concentration gradients in a substrate/photoresist system. Experimental data are accompanied by x-ray optical and photoemission simulations to quantitatively probe the photoresist and the interface with the depth accuracy of ∼1 nm. Together, our calculations and experiments confirm that NTR XPS is a suitable method to extract information from buried interfaces with highest depth-resolution, which can help address open research questions regarding our understanding of concentration profiles, electrical gradients, and charge transfer phenomena at such interfaces. The presented methodology is especially attractive for solid/liquid interface studies, since it provides all the strengths of a Bragg-reflection standing-wave spectroscopy without the need of an artificial multilayer mirror serving as a standing wave generator, thus dramatically simplifying the sample synthesis. X-ray photoelectron spectroscopy ; Reflection (computer programming) ; Total internal reflection ; Scattering ; Photoemission spectroscopy ; Spectroscopy ; Interface (matter) ; Analytical Chemistry (journal) Electron and X-Ray Spectroscopy Techniques ; Iron oxide chemistry and applications ; Chemical and Physical Properties of Materials
Authors: Xinxin Tuo | Jie Yang | Yedong Zhang | Peiyi Wang
Source: Journal of Chemistry (article, 2021-09-01)
Field: Chemistry — Organic Chemistry

Synthesis of N-Methylmorpholinium Derivatives Possessing a 1,3,4-Oxadiazole Core as Feasible Antibacterial Agents against Plant Bacterial Diseases To develop a kind of quaternary ammonium compounds that can safely apply in agriculture for managing the plant bacterial diseases, herein, a series of N-methylmorpholinium derivatives possessing a classical 1,3,4-oxadiazole core were prepared and the antibacterial activities both in vitro and in vivo were screened. Bioassay results revealed that compounds 3l and 3i showed the strongest antibacterial activity toward pathogens Xanthomonas oryzae pv. oryzae and X. axonopodis pv. citri with the lowest EC50 values of 1.40 and 0.90 μg/mL, respectively. Phytotoxicity test trials indicated that target compounds bearing a bulky N-methylmorpholinium pendant are safe for plants. The following in vivo bioassays showed that compound 3l could control the rice bacterial blight disease, thereby affording good control efficiencies of 55.95% (curative activity) and 53.09% (protective activity) at the dose of 200 μg/mL. Preliminary antibacterial mechanism studies suggested that target compounds had strong interactions with the cell membrane of bacteria via scanning electron microscopy imaging. Additionally, this kind of framework also displayed certain antifungal activity toward Fusarium oxysporum and Phytophthora cinnamomi. Given the above privileged characteristics, this kind of 1,3,4-oxadiazole-tailored N-methylmorpholinium derivatives could stimulate the design of safe quaternary ammonium bactericides for controlling plant bacterial diseases. Chemistry ; Bioassay ; Xanthomonas oryzae ; Antibacterial activity ; Fusarium oxysporum ; In vivo ; Rhizoctonia solani ; Bacteria ; Ammonium ; Combinatorial chemistry ; EC50 ; In vitro ; Nuclear chemistry ; Stereochemistry ; Organic chemistry ; Biochemistry ; Horticulture ; Biotechnology Antimicrobial agents and applications ; Nanocomposite Films for Food Packaging ; Plant Disease Management Techniques
Authors: Alyssa Erickson | Suiping Zhou | Jie Luo | Ling Li | Xin Huang | Zachary Even | He Huang | Haiming Xu | Junmin Peng | Lu Lu | Xusheng Wang
Source: BMC Genomics (article, 2021-12-01)
Field: Chemistry — Spectroscopy

Genetic architecture of protein expression and its regulation in the mouse brain The results provide a comprehensive analysis of genetic architecture of protein expression and the contribution of cis- and trans-acting regulatory differences to protein expression. Biology ; Proteome ; Proteomics ; Genetics ; Phenotype ; Gene expression ; Genetic variation ; Gene ; Genetic architecture ; Protein expression ; Allele ; Gene expression profiling ; Computational biology Advanced Proteomics Techniques and Applications ; RNA and protein synthesis mechanisms ; Bioinformatics and Genomic Networks
Authors: Linling Tan | Changgui Lin | Mingying Peng | Yuanzheng Yue
Source: Optics Express (article, 2021-09-13)
Field: Materials Science — Ceramics and Composites

Tunable broadband near-infrared luminescence in glass realized by defect-engineering Tunable broadband near-infrared (NIR)-luminescent materials play a crucial role as light sources and tunable fiber lasers in modern technologies such as high-capacity telecommunication, imaging, and remote sensing. Despite considerable effort in studying the luminescent materials doped with rare-earth or transition metal ions, it is still challenging to achieve tunable broadband emission in photonic materials, especially in glasses, for active-fiber applications. In the present work, such NIR emission is achieved by modifying oxygen-deficient structural defects (i.e., singly ionized oxygen vacancies (VO∙) in tellurium (Te)-doped germanate glass). The local glass chemistry around Te is controlled by engineering singly ionized oxygen vacancies (VO∙) in alkali-alumino-germanate glass. This enables fine-tuning of the configurations and chemical states of Te centers over a wide range of chemical states, from ionic states to neutrally charged clusters and to positively charged clusters, resulting in various intriguing luminescent behaviors (e.g., wavelength-tunable emission, great emission enhancement, bandwidth extension). Optics ; Luminescence ; Broadband ; Infrared ; Materials science ; Optoelectronics ; Physics Glass properties and applications ; Laser Material Processing Techniques ; Solid State Laser Technologies
Authors: Junfeng Qian | Huangjie Lu | Zhaofa Zheng | Miaomiao Xu | Yuan Qian | Zhi‐Hui Zhang | Jian‐Qiang Wang | Ming‐Yang He | Jian Lin
Source: Dalton Transactions (article, 2021-01-01)
Field: Chemistry — Inorganic Chemistry

Achieving colour tuneable and white-light luminescence in a large family of dual-emission lanthanide coordination polymers Expanding the family of lanthanide terpyridine coordination polymers has yielded eighteen new complexes with two different phases, Ln(TPC)<sub>2</sub>(HCOO)(H<sub>2</sub>O) (<b>Ln-1</b>) and Ln(TPC)(HCOO)<sub>2</sub> (<b>Ln-2</b>) (Ln = Sm-Lu, except Tm). Both structures are composed of lanthanide cations interconnected by 2,2':6',2''-terpyridine-4'-carboxylate ligands to yield one-dimensional chain topologies. However, the incorporation of an additional crystallographically unique decorative TPC ligand into <b>Ln-1</b> gives rises to a distinct phase. The encapsulation of both metal- and ligand-based phosphors within single coordination polymers leads to dual-emission of the afforded materials. Furthermore, judicious lanthanide doping in heterometallic <b>Ln-1</b> and <b>Ln-2</b> allows for fine-tuning the photoluminescent colours over a wide range of gamut. Such a combination showcases the capability to fine-tune the emission colours from deep green, to red, and to blue. In addition, direct white-light emission upon UV excitation can be achieved in the <b>Sm</b><sub><b><i>x</i></b></sub><b>Gd</b><sub><b>1-<i>x</i></b></sub><b>-1</b> system. Lanthanide ; Luminescence ; Phosphor ; Terpyridine ; Polymer ; Photoluminescence ; Materials science ; Ligand (biochemistry) ; Doping ; Crystallography ; Carboxylate ; Chemistry ; Metal ; Stereochemistry ; Optoelectronics ; Organic chemistry ; Ion ; Composite material Metal-Organic Frameworks: Synthesis and Applications ; Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes