jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Joakim Löfgren | J. Magnus Rahm | Joakim Brorsson | Paul Erhart
Source: Physical Review Materials (article, 2020-09-14)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Computational assessment of the efficacy of halides as shape-directing agents in nanoparticle growth We report a comprehensive study of aqueous halide adsorption on nanoparticles of gold and palladium that addresses several limitations hampering the use of atomistic modeling as a tool for understanding and improving wet-chemical synthesis and related applications. A combination of thermodynamic modeling with density functional theory (DFT) calculations and experimental data is used to predict equilibrium shapes of halide-covered nanoparticles as a function of the chemical environment. To ensure realistic and experimentally relevant results, we account for solvent effects and include a large set of vicinal surfaces, several adsorbate coverages, as well as decahedral particles. While the observed stabilization is not significant enough to result in thermodynamic stability of anisotropic shapes such as nanocubes, nonuniformity in the halide coverage indicates the possibility of obtaining such shapes as kinetic products. With regard to technical challenges, we show that inclusion of surface-solvent interactions leads to qualitative changes in the predicted shape. Furthermore, accounting for nonlocal interactions on the functional level yields a more accurate description of surface systems. Halide ; Vicinal ; Density functional theory ; Nanoparticle ; Adsorption ; Chemical stability ; Aqueous solution Gold and Silver Nanoparticles Synthesis and Applications ; Iron oxide chemistry and applications ; nanoparticles nucleation surface interactions
Authors: Oliver Frank Uttley | Leonie Alice Brummitt | Stephen D. Worrall | Steve Edmondson
Source: Polymer Chemistry (article, 2020-01-01)
Field: Materials Science — Surfaces, Coatings and Films

Accessible and sustainable Cu(0)-mediated radical polymerisation for the functionalisation of surfaces Towards use of environmentally benign solvents and ambient conditions for surface functionalisation by controlled growth of thick cationic polymer brushes. Cationic polymerization ; Polymer ; Environmentally friendly ; Polymerization ; Polymer chemistry ; Chemistry ; Chemical engineering ; Surface modification ; Materials science ; Organic chemistry ; Engineering Polymer Surface Interaction Studies ; Advanced Polymer Synthesis and Characterization ; Antimicrobial agents and applications
Authors: Yue Cao | Jie Wang | Qiaoyan Jiang | Hu Li | Youjia Yu | Yanfang Yu | Feng Chen
Source: Nanotheranostics (article, 2020-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A Gold Nanoparticle Bouquet held on plasma membrane: An ultrasensitive dark-field imaging approach for Cancer Cell Analysis <b>Rational:</b> p53 is suppressing tumor protein correlated with the cell cycle factors and apoptosis. Here, a gold nanoparticle bouquet is designed for an ultrasensitive dark-field imaging approach for cancer cell analysis. <b>Methods:</b> AuNP60/APBA is functionalized by a gold nanoparticle bouquet-plasmonic 60 nm gold nanoparticles. And consistent APBA can be held on the plasma membrane. After 13 nm gold nanoparticles are functionalized with mannose (AuNP13/MN), the AuNP60/APBA gold nanoparticles are captured. The absorption spectrum of aggregation gold nanoparticles (AuNPs) shifts to near-infrared (NIR) region which can be observed under dark-field microscopy (DFM) and is treated the subsequent with photothermal therapy. <b>Results:</b> The results that MCF-7 cells were successfully destroyed under the near-infrared (NIR) irradiation and the intracellular WTp53 increased while the MTp53 decreased. These results indicated that p53 is the key molecule in the apoptosis signaling pathway. Photothermal therapy can stimulate the MTp53 in the cell signal conductive pathway. <b>Conclusion:</b> This work offers a new method for intracellular p53 analysis and a potential targeted cancer treatment. Dark field microscopy ; Colloidal gold ; Nanotechnology ; Nanoparticle ; Materials science ; Plasma ; Membrane ; Cancer cell ; Cancer ; Chemistry ; Optics ; Medicine ; Microscopy ; Physics ; Internal medicine ; Biochemistry Gold and Silver Nanoparticles Synthesis and Applications ; Nanoplatforms for cancer theranostics ; Nanoparticle-Based Drug Delivery
Authors: Zulfahmi Lukman | Nornizar Anuar | Noor Fitrah Abu Bakar | Norazah Abd Rahman
Source: Indonesian Journal of Chemistry (article, 2020-07-13)
Field: Materials Science — Materials Chemistry

Characterization and Prediction of the Non-Bonded Molecular Interactions between Racemic Ibuprofen and α-Lactose Monohydrate Crystals Produced from Melt Granulation and Slow Evaporation Crystallization Granulation of racemic ibuprofen (±IBP) and α-lactose monohydrate (ALM) at a slightly lower (±IBP) melting point is an efficient method of binding the active pharmaceutical ingredients (API) and excipient in a binderless condition. However, the co-crystals may be formed from recrystallization of ±IBP on ALM. The objective of this study is to evaluate the tendency of co-crystal formation of granules (3:7 w/w ratio of ±IBP:ALM) by melt granulation process. Second, investigate the recovery of crystals from polyethylene glycol (PEG) 300 solutions containing ±IBP-ALM mixtures. Characterizations of the samples were performed using Fourier Transform Infrared (FTIR) spectroscopy, Differential Scanning Calorimetry (DSC) and Powder X-Ray Diffraction (PXRD) system of the ±IBP-ALM granules produced from melt crystallization and harvested crystals from PEG 300 solution which is produced using slow evaporation crystallization. Crystal analysis of solution containing ±IBP-ALM mixtures revealed that the crystals formed were not co-crystals. Molecular interactions assessment through binding prediction between ±IBP and ALM terminating surfaces was conducted using molecular modelling technique. The result showed that the favorable binding sites of ±IBP molecules were on the surfaces of (0-20), (1-10), (001) and (011) ALM crystals. Successful binding prediction by the attachment energy method has proven that the co-crystal formation between these molecules is theoretically possible. Crystallization ; Differential scanning calorimetry ; Fourier transform infrared spectroscopy ; Granulation ; Materials science ; Polyethylene glycol ; Crystal (programming language) ; Recrystallization (geology) ; Supersaturation ; Molecule ; Chemical engineering ; PEG ratio ; Melting point ; Crystallography ; Chemistry ; Organic chemistry ; Thermodynamics ; Composite material Crystallization and Solubility Studies ; Drug Solubulity and Delivery Systems ; Analytical Chemistry and Chromatography
Authors: Anca Lascu
Source: ARKIVOC (article, 2020-09-15)
Field: Materials Science — Materials Chemistry

Platinic metal porphyrins and hybrid nanomaterials embedding them as catalysts in chemical transformations The flat geometry of the porphyrin macrocycle and its extended conjugation allows for fine tuning the donating ability of the pyrrole rings via peripheral substituents. Platinic metal complexes with such ligands are thus ideally suited for redox reactions, as well as conventional organic transformations forming C-C bonds. Immobilization of such catalysts on crosslinked organic polymers yields active hybrid nanomaterials which retain significant catalytic activity and may be easily separated from the reaction mixture. Recent applications of both soluble and solid-supported catalysts in this class will be reviewed in this article. Chemistry ; Nanomaterials ; Catalysis ; Metal ; Embedding ; Nanotechnology ; Combinatorial chemistry ; Organic chemistry Porphyrin and Phthalocyanine Chemistry ; Electrocatalysts for Energy Conversion ; Mesoporous Materials and Catalysis
Authors: Katherine R. Herperger | Anja Röder | Ryan J. MacDonell | Andrey E. Boguslavskiy | Anders B. Skov | Albert Stolow | Michael S. Schuurman
Source: The Journal of Chemical Physics (article, 2020-12-28)
Field: Chemistry — Organic Chemistry

Directing excited state dynamics via chemical substitution: A systematic study of π-donors and π-acceptors at a carbon–carbon double bond Functional group substituents are a ubiquitous tool in ground-state organic chemistry often employed to fine-tune chemical properties and obtain desired chemical reaction outcomes. Their effect on photoexcited electronic states, however, remains poorly understood. To help build an intuition for these effects, we have studied ethylene, substituted with electron acceptor (cyano) and/or electron donor (methoxy) substituents, both theoretically and experimentally: using ab initio quantum molecular dynamics and time-resolved photoelectron spectroscopy. Our results show the consistent trend that photo-induced ethylenic dynamics is primarily localized to the carbon with the greater electron density. For doubly substituted ethylenes, the trend is additive when both substituents are located on opposite carbons, whereas the methoxy group (in concert with steric effects) dominates when both substituents are located on a single carbon atom. These results point to the development of rules for structure-dynamics correlations; in this case, a novel mechanistic ultrafast photochemistry for conjugated carbon chains employing long-established chemical concepts. Chemistry ; Steric effects ; Excited state ; Density functional theory ; Conjugated system ; Computational chemistry ; Photochemistry ; X-ray photoelectron spectroscopy ; Ab initio ; Quantum chemistry ; Carbon fibers ; Chemical shift ; Quantum chemical ; Electronic structure ; Molecule ; Physical chemistry ; Atomic physics ; Materials science ; Organic chemistry ; Supramolecular chemistry Radical Photochemical Reactions ; Photochemistry and Electron Transfer Studies ; Fluorine in Organic Chemistry
Authors: Pragati Sharma | Sudip Roy
Source: Soft Materials (article, 2020-03-17)
Field: Materials Science — Materials Chemistry

Glass transition temperature of polybutadiene and polyisoprene from high temperature segmental relaxation correlation using molecular dynamics Predicting glass transition temperature for rubber and rubber composites is immensely important for tire industry for the development of products and fine-tune process conditions. Molecular dynamics simulation is been used to predict glass transition temperature as a function of molecular-level structural changes, e.g., composition (functional groups), topology, and polymerization. However, prediction of glass transition temperature within experimental error bar from molecular dynamics simulation is only possible from all atomistic description (model) of the system as united atom and coarse-grained models under-predict the values. Conventional way of calculation of glass transition temperature from density (or any other properties which show sharp transition)–temperature plots are computationally very demanding because of atomistic simulations and simulations below the glass transition point, i.e., in glassy state. Here we report a novel method for calculation of glass transition temperature using only segmental relaxation correlation functions calculated at higher temperatures, i.e., above glass transition temperature. We have presented a protocol here and shown for two polymeric systems polybutadiene and polyisoprene. We believe this method cuts the computational cost of predicting glass transition temperature by one-third and will be applicable for industrial applications for structure-property validations. Glass transition ; Polybutadiene ; Materials science ; Molecular dynamics ; Relaxation (psychology) ; Transition temperature ; Transition point ; Natural rubber ; Thermodynamics ; Composite material ; Polymer ; Condensed matter physics ; Chemistry ; Computational chemistry ; Physics Material Dynamics and Properties ; Polymer crystallization and properties ; Polymer Nanocomposites and Properties
Authors: Raquel C. R. Gonçalves | Sónia C. S. Pinto | Susana P. G. Costa | M. Manuela M. Raposo
Source:  (article, 2020-11-14)
Field: Chemistry — Spectroscopy

A meso-Triphenylamine-BODIPY Derivative for the Optical Chemosensing of Metal Ions The design and synthesis of organic molecules for recognition of biologically/environmentally important metal ions has emerged as a highly regarded research field. The BODIPY (4,4-difluoro-4-bora-3a,4a-diaza-s-indacene) core is a versatile signaling molecule that can be fine-tuned with functional groups to create selective binding sites to improve its optical properties. As an extension of the work developed in our research group, we report the synthesis and characterization of a BODIPY functionalized with triphenylamino and a formyl group at the meso and 2-position, respectively, for the highly selective detection of Cu2+ and Fe3+. The preliminary study of the BODIPY derivative as optical chemosensor was carried out in acetonitrile solution in the presence of different cations, and interactions with Cu2+ and Fe3+ induced a perceptible color change. UV-visible titrations showed changes in the absorption spectra upon the addition of three equivalents of each cation, with the appearance of a new absorption band at 693 nm. BODIPY ; Triphenylamine ; Derivative (finance) ; Metal ions in aqueous solution ; Titration ; Molecule ; Photochemistry ; Absorption (acoustics) ; Acetonitrile ; Chemistry ; Ion ; Absorption spectroscopy ; Materials science ; Combinatorial chemistry ; Inorganic chemistry ; Fluorescence ; Organic chemistry Molecular Sensors and Ion Detection ; Luminescence and Fluorescent Materials ; Supramolecular Chemistry and Complexes
Authors: Agata Krywko‐Cendrowska | Dawid Szweda | Róża Szweda
Source: Preprints.org (preprint, 2020-04-09)
Field: Materials Science — Polymers and Plastics

Well-defined Conjugated Macromolecules in Sensing Macromolecules with well-defined structures in terms of molar mass and monomer sequence became interesting building blocks for modern materials. The precision of the macromolecular structure makes fine-tuning of the properties of resulting materials possible. Conjugated macromolecules exhibit excellent optoelectronic properties that make them exceptional candidates for sensors construction. The importance of chain length and monomer sequence is particularly important in conjugated systems. The sequence lengths, monomer sequence and structural modification often influence the energy bang gap between HOMO and LUMO orbitals of the molecules that reflect in their properties. Moreover, the supramolecular aggregation that is often observed in oligo-conjugated systems is usually strongly affected by even minor structural changes that are used for sensor designs. This review summarizes the examples of well-defined conjugated macromolecules based on oligo(arylene ethynylene)s skeleton used for sensor applications. The sensing mechanisms and importance of uniformity of structure are discussed. Macromolecule ; Monomer ; Sequence (biology) ; Conjugated system ; Materials science ; Polymer ; Supramolecular chemistry ; Molecule ; Nanotechnology ; Chemistry ; Chemical physics ; Organic chemistry Conducting polymers and applications ; Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection
Authors: Zbigniew Gmyrek | Andrea Cavagnino | Silvio Vaschetto | Gerd Bramerdorfer
Source:  (article, 2020-10-11)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Loss Modeling for Interlocked Magnetic Cores In mass production, interlocks are an affordable staking solution for magnetic cores of electrical machines. However, the interlock dowels introduce an increase of core losses, not only for the appearance of conductive paths in the interlock regions, but also for a non-negligible worsening of the magnetic material properties (including the hysteresis losses), both inside the interlocks and in the surrounding areas. This study aims at developing a reliable and accurate three-dimensional FEM model that takes into account the contact resistance between interlocks and laminations, as well as layered regions constituted by damaged materials. The paper includes modelling hints and the fine-tuning of the 3D FEM that includes a detailed modeling of the interlock section. Examples of flux and eddy current density distributions are provided, together with the computation of the total iron losses for a variable number of rectangular dowels in the yoke of stator core samples. The numerical results are validated by experimental measurements conducted on multiple samples having different number of interlocks. Interlock ; Eddy current ; Yoke (aeronautics) ; Stator ; Electrical conductor ; Finite element method ; Materials science ; Magnetic hysteresis ; Core (optical fiber) ; Magnetic flux ; Mechanical engineering ; Magnetic circuit ; Computer science ; Magnetic field ; Magnet ; Structural engineering ; Electrical engineering ; Composite material ; Engineering ; Physics ; Magnetization ; Control system Magnetic Properties and Applications ; Electric Motor Design and Analysis ; Microstructure and Mechanical Properties of Steels
Authors: Serhii Tretiakov | Johannes A. M. Damen | Martin Lutz | Marc‐Etienne Moret
Source: Dalton Transactions (article, 2020-01-01)
Field: Materials Science — Materials Chemistry

A dianionic C<sub>3</sub>-symmetric scorpionate: synthesis and coordination chemistry Introducing charges into ligand systems fine-tunes their electronic properties and influences the solubility of their metal complexes. Herein, we present a synthesis of a dianionic, C3-symmetric ligand combining three anionic N-donors tethered to a positively charged phosphonium center. The tris-skatylmethylphosphonium (TSMP) ligand, isolated in the form of its dipotassium salt TSMPK2, is the first dianionic homoscorpionate capable of metal exchange. The potassium cations in TSMPK2 are exchangeable for other metals, which results in rich coordination chemistry. Thus, the ligand displays a bridging μ2:κ2:κ1 coordination mode with trigonal planar Cu(i) centers in the tetrameric complex [(TSMP)Cu]44-. The κ3 mode is accessed upon addition of 1 equiv. of P(OEt)3 per Cu(i) to yield the tetrahedral monomeric complex [(TSMP)CuP(OEt)3]-. Both Fe(ii) and Ni(ii) in pyridine give octahedral high-spin κ3 complexes with composition (TSMP)M(Py)3 (M = Fe, Ni). Displacement of three pyridine ligands in (TSMP)Fe(Py)3 for a second equivalent of TSMP gives a high-spin pseudotetrahedral 2 : 1 complex [(TSMP)2Fe]2- with the ligands in κ2 coordination mode. The reduction in coordination number is likely due to electrostatic repulsion of the negatively-charged indolides as well as their weaker π-accepting character as compared to pyridine. Chemistry ; Coordination complex ; Catalysis ; Combinatorial chemistry ; Organic chemistry ; Metal Porphyrin and Phthalocyanine Chemistry ; Oxidative Organic Chemistry Reactions ; Metal-Catalyzed Oxygenation Mechanisms
Authors: Xiaopeng Zou | Chunjun Qin | Jing Hu | Junjie Fu | Guangzong Tian | Oren Moscovitz | Peter H. Seeberger | Jian Yin
Source: Chinese Journal of Natural Medicines (article, 2020-08-01)
Field: Chemistry — Organic Chemistry

Total synthesis of D-glycero-D-mannno-heptose 1β, 7-bisphosphate with 3-O-amyl amine linker and its monophosphate derivative Linker ; Chemistry ; Amine gas treating ; Heptose ; Derivative (finance) ; Stereochemistry ; Organic chemistry ; Biochemistry Carbohydrate Chemistry and Synthesis ; Glycosylation and Glycoproteins Research ; Pneumocystis jirovecii pneumonia detection and treatment
Authors: Arsen Slyusarchuk | Dmytro Yaremchuk | Jaroslav Ilnytskyi
Source: Mathematical Modeling and Computing (article, 2020-01-01)
Field: Chemistry — Organic Chemistry

Adsorption of decorated nanoparticles on a liquid crystalline polymer brush: molecular dynamics study We consider a solution of nanoparticles in a pore with one of its walls being a liquid crystalline polymer brush. Both nanoparticles' ligands and the brush molecules side chains contain the same liquid crystalline groups. The system is studied using the molecular dynamics simulations. At both cases of a low and high brush density, the aggregation between the pairs of Brush ; Nanoparticle ; Adsorption ; Polymer ; Molecular dynamics ; Materials science ; Polymer brush ; Molecule ; Chemical engineering ; Nanotechnology ; Chemical physics ; Chemistry ; Computational chemistry ; Physical chemistry ; Organic chemistry ; Composite material Surfactants and Colloidal Systems ; Polymer Surface Interaction Studies ; Pickering emulsions and particle stabilization
Authors: Bakhtawar Sajjad | Shaista Ali | Muhammad Akhyar Farrukh
Source: JOURNAL OF SCIENCE COMPUTING AND ENGINEERING RESEARCH (article, 2020-10-01)
Field: Materials Science — Polymers and Plastics

Synthesis of NiO/ZnO Nanoparticles: Application for Photodegradation of Methylene Blue NiO/ZnO nanocomposites synthesized by sol-gel method with zinc chloride and nickel nitrate hexahydrate in ethanol used as solvent. Material was characterized by Particle size analyzer, UV-Vis, FTIR, TGA and DSC. NiO/ZnO nanoparticles investigated as a suitable photocatalytic material for the methylene blue degradation i.e. an organic dye under visible light irradiation. The UV–vis absorption spectra of the NiO/ZnO nanoparticles shown peaks in the UV region, corresponding to the band gap of the NiO/ZnO nanoparticles. The band gap of NiO/ZnO nanoparticles is calculated 3.55 eV by Tauc’s plot method. Then UV visible data showed the methylene blue degradation with NiO/ZnO nanoparticles, behaving as active catalyst. Non-blocking I/O ; Photodegradation ; Materials science ; Methylene blue ; Zinc nitrate ; Nanoparticle ; Photocatalysis ; Nickel oxide ; Zinc ; Band gap ; Visible spectrum ; Fourier transform infrared spectroscopy ; Nuclear chemistry ; Chemical engineering ; Nickel ; Inorganic chemistry ; Catalysis ; Nanotechnology ; Chemistry ; Organic chemistry ; Metallurgy ; Optoelectronics Transition Metal Oxide Nanomaterials
Authors: Kassem Amro | Anil Thakur | Marc Rolland | Arie van der Lee | Vincent Lemaur | Roberto Lazzaroni | Joëlle Rault‐Berthelot | Cyril Poriel | Lionel Hirsch | Sébastien Clément | Philippe Gerbier
Source: Materials Chemistry Frontiers (article, 2020-01-01)
Field: Materials Science — Materials Chemistry

Linking triptycene to silole: a fruitful association We report a remarkable reversible mechanofluorochromism due to the stimulated swinging of a silole core between its triptycene side-groups. Triptycene ; Core (optical fiber) ; Association (psychology) ; Materials science ; Nanotechnology ; Philosophy ; Epistemology ; Composite material Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection ; Porphyrin and Phthalocyanine Chemistry
Authors: Marta Romero | Juan Carlos Navarro de Miguel | Luis F. Bobadilla | M.I. Domínguez | Svetlana Ivanova | Francisca Romero‐Sarria | M.Á. Centeno | J.A. Odriozola
Source: Microporous and Mesoporous Materials (article, 2020-02-07)
Field: Chemistry — Inorganic Chemistry

Time-resolved operando DRIFTS-MS study of the moisture tolerance of small-pore SAPO-34 molecular sieves during CH4/CO2 separation Molecular sieve ; Moisture ; Chemical engineering ; Desorption ; Hydrothermal circulation ; Adsorption ; Chemistry ; Texture (cosmology) ; Zeolite ; Materials science ; Chromatography ; Analytical Chemistry (journal) ; Organic chemistry ; Catalysis Zeolite Catalysis and Synthesis ; Carbon Dioxide Capture Technologies ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Emanuele Alberto Slejko | Luca Cozzarini | Vanni Lughi
Source: Nano-Structures & Nano-Objects (article, 2020-02-24)
Field: Materials Science — Materials Chemistry

Engineering of colloidal nanocrystal thin films and their optoelectronic properties: A simple and effective route Materials science ; Nanocrystal ; Quantum dot ; Thin film ; Exciton ; Photoluminescence ; Sintering ; Nanotechnology ; Optoelectronics ; Nanoparticle ; Light-emitting diode ; Nanoscopic scale ; Composite material Quantum Dots Synthesis And Properties ; Chalcogenide Semiconductor Thin Films ; Perovskite Materials and Applications