jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yin Luo | Jianmin Wu | Qin Zhong | Hengcong Zhang
Source: Green Processing and Synthesis (article, 2021-01-01)
Field: Materials Science — Materials Chemistry

Fe <sup>3+</sup> and Ce <sup>3+</sup> modified nano-TiO <sub>2</sub> for degradation of exhaust gas in tunnels Abstract To solve the environmental pollution caused by automobile exhaust in a tunnel, this study has developed a modified nano-TiO 2 based on Fe 3+ and Ce 3+ . The modified nano-TiO 2 is prepared by the sol–gel method, and the modification adopts Fe 3+ single-doping, Ce 3+ sing-doping, and co-doping. The properties were also characterized by X-ray diffraction analysis, UV-vis diffuse reflectance analysis, fluorescence spectroscopy analysis, specific surface area analysis, and paramagnetic resonance popper analysis. The analyses showed that the doping of ions would change the energy band structure of nano-TiO 2 and produce crystal defects, thus improving the photocatalytic activity. Then, a self-fabricated exhaust gas degradation device was used to carry out the exhaust gas degradation experiments. The results showed that the modification improves the catalytic efficiency of nano-TiO 2 , and Fe 3+ , Ce 3+ co-doping &gt; Ce 3+ single-doping &gt; Fe 3+ single-doping &gt; pure TiO 2 . At the dosage of 0.5%, the maximum degradation efficiencies of NO and CO before compensation are 53.85% and 16.39%, respectively, and the maximum degradation rates are 1.04 and 0.93 ppm·min −1 . After compensation, the maximum degradation efficiencies of NO and CO are 20.14% and 6.04%, respectively. The maximum degradation rate is 0.40 and 0.41 ppm·min −1 , respectively. Doping ; Materials science ; Degradation (telecommunications) ; Catalysis ; Analytical Chemistry (journal) ; Photocatalysis ; Nano- ; Sol-gel ; Nuclear chemistry ; Chemical engineering ; Nanotechnology ; Chemistry ; Composite material ; Optoelectronics ; Organic chemistry ; Electronic engineering Catalytic Processes in Materials Science ; Gas Sensing Nanomaterials and Sensors ; Air Quality and Health Impacts
Authors: Joakim Halldin Stenlid | Verena Streibel | Tej S. Choksi | Frank Abild‐Pedersen
Source: ChemRxiv (preprint, 2021-10-29)
Field: Materials Science — Materials Chemistry

Assessing Catalytic Rates of Bimetallic Nanoparticles with Active Site Specificity - A Case Study using NO Decomposition Bimetallic alloys have emerged as an important class of catalytic materials, spanning a wide range of shapes, sizes, and compositions. The combinatorics across this wide materials space makes predicting catalytic turnovers of individual active sites challenging. Herein, we introduce the stability of active sites as a descriptor for site-resolved reaction rates. The site stability unifies structural and compositional variations in a single descriptor. We compute this descriptor using coordination-based models trained with DFT calculations. Our approach enables instantaneous predictions of catalytic turnovers for nanostructures up to 12 nm in size. Using NO dissociation as probe reaction, we identify that octahedral Au-Pt core-shell nanoparticles and 3 nm 0.5:0.5 AuPt random alloys yield greater than 10 times higher compared to monometallic Pt nanoparticles. By prescribing specific sizes, morphologies, and compositions of optimal catalytic nanoparticles, our method provides tailored guidance to experiments for rationally designing bimetallic catalysts. Bimetallic strip ; Catalysis ; Octahedron ; Nanoparticle ; Materials science ; Dissociation (chemistry) ; Active site ; Yield (engineering) ; Decomposition ; Nanotechnology ; Chemical engineering ; Chemistry ; Physical chemistry ; Crystallography ; Crystal structure ; Composite material ; Organic chemistry Machine Learning in Materials Science ; Nanocluster Synthesis and Applications ; Quantum Dots Synthesis And Properties
Authors: Lin Lu | Kaojin Wang | Haozhong Wu | Anjun Qin | Ben Zhong Tang
Source: ChemRxiv (preprint, 2021-01-12)
Field: Materials Science — Materials Chemistry

Simultaneously Achieving High Capacity Storage and Multilevel Anti-Counterfeiting Using Electrochromic and Electrofluorochromic Dual-Functional AIE Polymers With the advent of the big data era, information storage and security are becoming increasingly important. However, high capacity information storage and multilevel anti-counterfeiting are typically difficult to simultaneously achieve. To address this challenge, herein, two electrochromic and electrofluorochromic dual-functional polymers with aggregation-induced emission (AIE) features are skillfully designed. Upon application of voltage, the absorption and fluorescence spectra of the two polymers can undergo reversible changes, accompanying with the variation of appearance color and emission. By utilizing the controllable characteristics of polymers, the dual-mode display devices are fabricated via a simple spraying method. More interestingly, the color code device was elaborately constructed by adding color change multiplexing to two-dimensional space, thereby achieving high capacity information storage. Moreover, the color code device can also be applied in the multilevel anti-counterfeiting areas. The encrypted information can be dynamically converted under different voltages. The AIE polymers show great promise in the applications of multidimensional information storage and dynamic anti-counterfeiting and the design strategy may provide a new path for advanced information storage and high security technology.&lt;br&gt;&lt;div&gt;&lt;br&gt;&lt;/div&gt; Electrochromism ; Multiplexing ; Polymer ; Materials science ; Dual (grammatical number) ; Computer science ; Computer data storage ; Optical storage ; Nanotechnology ; Voltage ; Optoelectronics ; Computer hardware ; Electrical engineering ; Telecommunications ; Engineering ; Chemistry Luminescence and Fluorescent Materials ; Conducting polymers and applications ; Organic Light-Emitting Diodes Research
Authors: Tianyu Ma | Ryan Jacobs | John H. Booske | Dane Morgan
Source: arXiv (Cornell University) (preprint, 2021-09-05)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Discovery and Engineering of Low Work Function Perovskite Materials Materials with low work functions are critical for an array of applications requiring the facile removal or efficient transport of electrons through a device. Perovskite oxides are a promising class of materials for finding low work functions, and here we target applications in thermionic and field electron emission. Perovskites have highly malleable compositions which enable tunable work function values over a wide range, robust stability at high temperatures, and high electronic conductivities. In this work, we screened over 2900 perovskite oxides in search of stable, conductive, low-work-function materials using Density Functional Theory (DFT) methods. Our work provides insight into the materials chemistry governing the work function value of a perovskite, where materials with barely filled d bands possess the lowest work functions. Our screening has resulted in a total of seven promising compounds, such as BaMoO3 and SrNb0.75Co0.25O3 with work functions of 1.1 eV and 1.5 eV, respectively. These promising materials and others presented in this study may find use as low work function electron emitters in high power vacuum electronic and thermionic energy conversion devices. Moreover, the database of calculated work functions and materials chemistry trends governing the value of the work function may aid in the engineering of perovskite heterojunction devices. Work function ; Thermionic emission ; Perovskite (structure) ; Work (physics) ; Heterojunction ; Density functional theory ; Materials science ; Function (biology) ; Electron ; Engineering physics ; Nanotechnology ; Chemical physics ; Optoelectronics ; Chemistry ; Computational chemistry ; Thermodynamics ; Physics ; Crystallography ; Quantum mechanics Magnetic and transport properties of perovskites and related materials ; Electronic and Structural Properties of Oxides ; Ferroelectric and Piezoelectric Materials
Authors: L. Gajdos | Matthew P. Blakeley | Michael Haertlein | V. Trevor Forsyth | Juliette M. Devos | Anne Imberty
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2021-09-24)
Field: Materials Science — Materials Chemistry

Neutron crystallography reveals novel mechanisms used by <i>Pseudomonas aeruginosa</i> for host-cell binding Summary The opportunistic pathogen Pseudomonas aeruginosa , a major cause of nosocomial infections, uses carbohydrate-binding proteins (lectins) as part of its binding to host cells. The fucose-binding lectin, LecB, displays a unique carbohydrate-binding site that incorporates two closely located calcium ions bridging between the ligand and protein, providing specificity and unusually high affinity. Here, we investigate the mechanisms involved in binding based on neutron crystallography studies of a fully deuterated LecB/fucose/calcium complex. The neutron structure, which includes the positions of all the hydrogen atoms, reveals that the high affinity of binding may be related to the occurrence of a low barrier hydrogen bond induced by the proximity of the two calcium ions, the presence of coordination rings between the sugar, calcium and LecB, and the dynamic behaviour of bridging water molecules at room temperature. These key structural details may assist in the design of anti-adhesive compounds to combat multi-resistance bacterial infections. Fucose ; Crystallography ; Biophysics ; Ligand (biochemistry) ; Chemistry ; Hydrogen bond ; Calcium ; Pseudomonas aeruginosa ; Binding site ; Molecule ; Biochemistry ; Biology ; Glycoprotein ; Bacteria ; Receptor Enzyme Structure and Function ; Protein Structure and Dynamics ; Bacterial Genetics and Biotechnology
Authors: Apoorv Jain | Jacqueline M. Cole | Álvaro Vázquez‐Mayagoitia | Michael Sternberg
Source: The Journal of Chemical Physics (article, 2021-11-15)
Field: Materials Science — Materials Chemistry

Modeling dark- and light-induced crystal structures and single-crystal optical absorption spectra of ruthenium-based complexes that undergo SO2-linkage photoisomerization A family of coordination complexes of the type [Ru(SO<sub>2</sub>)(NH<sub>3</sub>)<sub>4</sub>X]<sup>m+</sup>Y<sub>n</sub> <sup>-</sup> (m, n = 1 or 2) exhibit optical switching capabilities in their single-crystal states. This striking effect is caused by the light-induced formation of SO<sub>2</sub>-linkage photoisomers, which are metastable if kept at suitably cool temperatures. We modeled the dark- and light-induced states of these large crystalline complexes via plane-wave (PW)- and molecular-orbital (MO)-based density functional theory (DFT) and time-dependent DFT in order to calculate their structural and optical properties; the calculated results are compared with experimental data. We show that the PW-DFT-based periodic models replicate the structural properties of these complexes more effectively than the MO-DFT-based molecular-fragment models, observing only small deviations in key bond lengths relative to the experimentally derived crystal structures. The periodic models were also found to more effectively simulate trends seen in experimental optical absorption spectra, with optical absorbance and coverage of the visible region increasing with the formation of the photoinduced geometries. The contribution of the metastable photoisomeric species more heavily focuses on the lower-energy end of the spectra. Spectra generated from the molecular-fragment models are limited by the geometry of the fragment used and the number of excited-state roots considered in those calculations. In general, periodic models outperform the molecular-fragment models owing to their ability to better appreciate the periodic phenomena that are present in these crystalline materials as opposed to MO approaches, which are finite methods. We thus demonstrate that PW-DFT-based periodic models should be considered as a more than viable method for simulating the optical and electronic properties of these single-crystal optical switches. Metastability ; Density functional theory ; Photoisomerization ; Crystal (programming language) ; Absorption spectroscopy ; Spectral line ; Chemistry ; Molecular physics ; Excited state ; Molecular dynamics ; Periodic boundary conditions ; Chemical physics ; Crystallography ; Crystal structure ; Molecular orbital ; Materials science ; Molecule ; Computational chemistry ; Atomic physics ; Optics ; Isomerization ; Physics ; Boundary value problem Polyoxometalates: Synthesis and Applications ; Radical Photochemical Reactions ; Photochemistry and Electron Transfer Studies
Authors: Robert J. Meier
Source: Organic and Medicinal Chemistry International Journal (article, 2021-07-05)
Field: Chemistry — Physical and Theoretical Chemistry

Predictive Modelling, an Opportunity for the Chemist, a Challenge for Method and Software Developers, and a Task for Science Journals Organic and Medicinal chemistry international Journal is an open access journal that is committed to publish the papers on various topics of chemistry, especially synthetic organic chemistry, and pharmacology and various other biological specialties Chemist ; Task (project management) ; Computer science ; Software ; Data science ; Engineering ; Chemistry ; Systems engineering ; Programming language Various Chemistry Research Topics ; Computational Drug Discovery Methods ; Chemistry and Chemical Engineering
Authors: Stefan Abele
Source: CHIMIA International Journal for Chemistry (article, 2021-12-18)
Field: Chemistry — Organic Chemistry

Organic Chemistry: At the Core of Idorsia's Business received his PhD in chemistry at the ETH Zurich (Prof. D. Seebach) in 1999. He joined Carbogen-Amcis where he held positions of growing responsibility in R&D and GMP manufacturing of Drug Substances. In 2006,hesetupafullyintegratedChemistry Process R&D department at Actelion where he received the 2015 Sandmeyer Award Since the inception of Idorsia in 2017, Stefan is responsible for drug substance R&D and manufacturing from the preclinical phase Core (optical fiber) ; Chemistry ; Environmental chemistry ; Computer science Asymmetric Synthesis and Catalysis ; Oxidative Organic Chemistry Reactions ; Chemical synthesis and alkaloids
Authors: Alexandra Peregrina | João Martins-Lourenço | Filomena Freitas | Maria A.M. Reis | Cecília M. Arraiano
Source: Preprints.org (preprint, 2021-08-23)
Field: Materials Science — Biomaterials

Post-Transcriptional Control in the Regulation of Polyhydroxyalkanoates Synthesis The large production of non-degradable petrol-based plastics has become a major global issue due to its environmental pollution. Biopolymers produced by microorganisms such as polyhydroxyalkanoates (PHAs) are gaining potential as a sustainable alternative, but the high cost associated to their industrial production has been a limiting factor. Post-transcriptional regulation is a key step to control gene expression in changing environments and has been reported to play a major role in numerous cellular processes. However, limited reports are available concerning the regulation of PHA accumulation in bacteria, and many essential regulatory factors still need to be identified. Here, we review studies where the synthesis of PHA has been reported to be regulated at the post-transcriptional level, and we analyze the RNA-mediated networks involved. Finally, we discuss the forthcoming research on riboregulation, synthetic and metabolic engineering which could lead to improved strategies for PHAs synthesis in industrial production, thereby reducing the costs currently associated with this procedure. Polyhydroxyalkanoates ; Synthetic biology ; Biochemical engineering ; Limiting ; Production (economics) ; Sustainable production ; Metabolic engineering ; Computational biology ; Biotechnology ; Biology ; Bacteria ; Gene ; Engineering ; Biochemistry ; Genetics ; Economics biodegradable polymer synthesis and properties ; Microplastics and Plastic Pollution ; Biopolymer Synthesis and Applications
Authors: Flávia Barrio Lopes
Source: UNIFESP Institutional Repository (Universidade Federal de São Paulo) (article, 2021-02-12)
Field: Chemistry — Organic Chemistry

Planejamento e síntese de uma série de derivados aril-alquilpiperazínicos com potencial atividade anticolinesterásica em uma abordagem multialvo O envolvimento de vias colinérgicas com processos cognitivos, principalmente associados ao aprendizado e formação da memória, tem feito com que a busca por fármacos com a capacidade de atuar nessas vias seja promissora para o tratamento de doenças relacionadas à demência, como, por exemplo, a Doença de Alzheimer. Nesse sentido, este trabalho objetivou planejar, sintetizar e avaliar uma série de derivados aril-alquilpiperazínicos, com variações no anel aromático, na cadeia alquílica e no nitrogênio terminal, como agentes anticolinesterásicos. O planejamento da série levou à construção de compostos com grupos funcionais ureída e amida, contendo como grupamentos básicos a 1-fenilpiperazina e a 1-(4-piridil)piperazina. Devido à semelhança dos ligantes planejados com antagonistas de receptores H3 de histamina, a série também pode ser vista sob uma perspectiva multialvo. Foram obtidos quatro compostos finais, com rendimentos que variaram de 10 % a 67 %. Estes foram testados quanto à capacidade de inibição da acetilcolinesterase de Electrophorus electricus em duas concentrações fixas, 1 μM e 100 μM, e o composto 5d foi o mais eficaz em inibir a atividade da enzima (48 % de inibição a 100 μM). Tais resultados, quando avaliados de acordo com as características estruturais individuais, contribuem com informações de REA importantes para otimizar a atividade de novos compostos, e futuros estudos com outros derivados que estão em andamento. Philosophy Multicomponent Synthesis of Heterocycles
Authors: Fan Yin | Domarin Khago | Rachel W. Martin | Carter T. Butts
Source: PLoS ONE (preprint, 2021-10-14)
Field: Materials Science — Materials Chemistry

Bayesian analysis of static light scattering data for globular proteins Static light scattering is a popular physical chemistry technique that enables calculation of physical attributes such as the radius of gyration and the second virial coefficient for a macromolecule (e.g., a polymer or a protein) in solution. The second virial coefficient is a physical quantity that characterizes the magnitude and sign of pairwise interactions between particles, and hence is related to aggregation propensity, a property of considerable scientific and practical interest. Estimating the second virial coefficient from experimental data is challenging due both to the degree of precision required and the complexity of the error structure involved. In contrast to conventional approaches based on heuristic ordinary least squares estimates, Bayesian inference for the second virial coefficient allows explicit modeling of error processes, incorporation of prior information, and the ability to directly test competing physical models. Here, we introduce a fully Bayesian model for static light scattering experiments on small-particle systems, with joint inference for concentration, index of refraction, oligomer size, and the second virial coefficient. We apply our proposed model to study the aggregation behavior of hen egg-white lysozyme and human γS-crystallin using in-house experimental data. Based on these observations, we also perform a simulation study on the primary drivers of uncertainty in this family of experiments, showing in particular the potential for improved monitoring and control of concentration to aid inference. Virial coefficient ; Radius of gyration ; Statistical physics ; Static light scattering ; Light scattering ; Extrapolation ; Bayesian probability ; Computer science ; Mathematics ; Applied mathematics ; Physics ; Scattering ; Statistics ; Thermodynamics ; Optics ; Polymer Enzyme Structure and Function ; Protein Structure and Dynamics ; Spectroscopy and Chemometric Analyses
Authors: Qimeng Yang | Jae Bem You | Boran Tian | Shaofeng Sun | Dan Daniel | Qi Liu | Xuehua Zhang
Source:  (preprint, 2021-10-22)
Field: Materials Science — Surfaces, Coatings and Films

Water-mediated adhesion of oil sands on solid surfaces at low temperature Adhesion of frozen granular materials on solid surfaces creates various problems for surface cleaning, reduces the carrying capacity of vehicles, and increases energy consumption for in-land transportation. Here we report that water content determines the adhesion strength of oil sands on solid surfaces at temperature of -2.5 ◦C to -20 ◦C. Our measurements by X-ray micro-computed tomography revealed that water forms capillary bridges between the sand particles and the solid substrate and more air gaps at the interface between oil sands and the substrate are filled with interstitial water at a higher content. We experimentally measured the minimal force required to push the frozen oil sands off the substrate and identified that the adhesion strength increased linearly with water content from 4% to 14% on both rubber and steel substrate. For short freezing time at a fixed water content, lowering the temperature increased the adhesion strength on the steel substrate. Fouling from a layer of bitumen or asphaltenes aggravated the adhesion of oil sands on steel. A theoretical model was proposed to rationalize the linear relationship between water content and the adhesion strength, based on the contact area between ice and the substrate. We also found an effective method to reduce the adhesion of oil sands by spraying a little amount of anti-freezing liquid on the substrate. Our approach may reduce the energy consumption in transport and processing of wet granular materials, and potentially save manpower and the cost from cleaning in industrial operations. The insight from our work may have wide applicability to many natural/industrial processes, such as soil formation, food processing, and porous structures in ice crystal-templating nanomaterials synthesis by freezing-drying. Adhesion ; Asphalt ; Materials science ; Substrate (aquarium) ; Capillary action ; Oil sands ; Fouling ; Contact angle ; Composite material ; Surface energy ; Adhesive ; Chemical engineering ; Layer (electronics) ; Chemistry ; Geology ; Membrane Surface Modification and Superhydrophobicity ; Adhesion, Friction, and Surface Interactions ; Fluid Dynamics and Heat Transfer
Authors: Fabrice Nesslany | Emmanuel Flahaut | A. Bencsik | Marie Carrière | Patrick Chaskiel | Fernand Doridot | Valérie Fessard | Éric Houdeau | Stéphanie Lacour | Stéphane Peyron | Odette Prat | Laurent Devoille | Marie‐Hélène Ropers | Olivier R. Joubert | Bruno Teste | Tack, Karine | Atgie, Claude | Badot, Pierre-Marie | Clauw, Martine | Dechraoui, Marie-Yasmine | Delcourt, Nicolas | Demeilliers, Christine | Engel, Erwan | Gay-Queheillard, Jérôme | Jitaru, Petru | Khier, Sonia | Lance, Emilie | Lanier, Caroline | Le Garrec, Raphaële | Le Hegarat, Ludovic | Loiseau, Nicolas | Makowski, David | Marchioni, Eric | Masfaraud, Jean-François | Mattei, César | Roudot, Alain-Claude | Sivry, Yann | Vasseur, Paule | Le Bizec, Bruno | Teste, Bruno | Anastasi, Eleni | Sanaa, Moez
Source: SPIRE - Sciences Po Institutional REpository (preprint, 2021-09-30)
Field: Materials Science — Materials Chemistry

Avis de l’Anses relatif à un guide d’évaluation du risque sanitaire spécifique aux nanomatériaux dans les produits destinés à l’alimentation Citation suggérée : ANSES. (2021). Opinion of the French Agency for Food, Environmental and Occupational Health & Safety on a specific health risk assessment guide for nanomaterials in food products (Request 2016-SA-0226). Maisons-Alfort: ANSES, 86 p. Agency (philosophy) ; Food safety ; Environmental health ; Risk assessment ; Health risk ; International agency ; Occupational safety and health ; Expert opinion ; Business ; Medicine ; Computer science ; Computer security ; Cancer Nanoparticles: synthesis and applications ; Health, Environment, Cognitive Aging ; Recycling and Waste Management Techniques