jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Tessa Gilmore | Pelagia‐Irene Gouma
Source: Materials (article, 2022-08-03)
Field: Materials Science — Materials Chemistry

Polymorphic Biological and Inorganic Functional Nanomaterials This perspective involves two types of functional nanomaterials, amyloid fibrils and metal oxide nanowires and nanogrids. Both the protein and the inorganic nanomaterials rely on their polymorphism to exhibit diverse properties that are important to sensing and catalysis. Several examples of novel functionalities are provided from biomarker sensing and filtration applications to smart scaffolds for energy and sustainability applications. Nanomaterials ; Nanotechnology ; Materials science ; Nanowire ; Biocompatible material ; Engineering Advanced Nanomaterials in Catalysis ; Supramolecular Self-Assembly in Materials ; Electrochemical sensors and biosensors
Authors: Zhihui Pan | H.L. Pan | Jinyun Zhou | Z Ding | H Hu | J Xu | P Lin | C Cui | D Qian | P Wang | L Xu | J Pan | C Li | J Vivero-Escoto | Y Chiang | K Wu | Y Yamauchi | X Hou | Z Li | L Fan | J Yuan | P Lund | Y Li | X Yan | Z Wang | M He | Z Hou | T Xia | G Liu | X Chen | E Lewis | D Tiwari | K Mullaney | S Korposh | S James | S.-W Lee | R Tatam | D Majumder | S Roy | K Das | S Bose | A Bandyopadhyay | H Liu | P Zhang | F Zhang | Q Liu | E Hamciuc | M Ignat | C Hamciuc | I Stoica | L Dimitrov | Y Kalvachev | M Olariu | L Gao | E Nefzaoui | F Marty | M Erfan | S Bastide | Y Leprince-Wang | T Bourouina | C Guo | Y He | Y Zhang | Y Wang | L Miao | Y Ina | S Tanemura | T Jiang | M Tanemura | K Kaneko | S Toh | Y Mori | M Pal | L Wan | Y Zhu | Y Liu | W Gao | G Zheng | A Elzatahry | A Alghamdi | Y Deng | D Zhao | Q Chen | J Hubert | W Huang | K Baert | G Wallaert | H Terryn | M.-P Delplancke-Ogletree | F Reniers | X Quan | Q Zhao | H Tan | X Sang | F Wang | Y Dai
Source: Journal of Research in Science and Engineering (article, 2022-12-26)
Field: Materials Science — Materials Chemistry

The On-demand Fabrication of TiO2 Morphologies Combined with Anodic Aluminum Oxide and Sol-gel Method Titanium dioxide (TiO2), a semiconductor with highly physicochemical stability, nontoxicity, and low cost, has brought about numerous applications in fields of photocatalysis, photovoltaics, battery, sensor and so on. To meet the applications in a variety of fields, it is very important to develop methods for manipulating the morphologies and properties of TiO2. Herein, an effective strategy is demonstrated for directly preparing different TiO2 morphologies by the sol-gel method on anodic aluminum oxide (AAO) substrate. Several controlling conditions can be divided into the following types: the dosage of reactants, the reactive durations, the gas environments of the heat treatment, and the standing treatments. Depending on the conditions, the hollow or nearly full-covered, rough or smooth, uniform or disordered, and dense or loose morphologies of TiO2 are easily fabricated, which provides a simple way to fabricate on-demand TiO2 morphologies by the sol-gel method on AAO. Anodic Aluminum Oxide ; Fabrication ; Sol-gel ; Materials science ; Anode ; Aluminium ; Oxide ; Chemical engineering ; Aluminium oxide ; Nanotechnology ; Metallurgy ; Chemistry ; Electrode ; Engineering ; Physical chemistry Anodic Oxide Films and Nanostructures
Authors: Chandeshwar Misra | Paramesh Gadige | Ranjini Bandyopadhyay
Source: arXiv (Cornell University) (preprint, 2022-06-19)
Field: Materials Science — Materials Chemistry

Dichotomous behaviors of stress and dielectric relaxations in dense suspensions of swollen thermoreversible hydrogel microparticles Hypothesis: While the mechanical disruption of microscopic structures in complex fluids by large shear flows has been studied extensively, the effects of applied strains on the dielectric properties of macromolecular aggregates has received far less attention. Simultaneous rheology and dielectric experiments can be employed to study the dynamics of sheared colloidal suspensions over spatiotemporal scales spanning several decades. Experiments: Using a precision impedance analyzer, we study the dielectric behavior of strongly sheared aqueous suspensions of thermoreversible hydrogel poly(N-isopropylacrylamide) (PNIPAM) particles at different temperatures. We also perform stress relaxation experiments to uncover the influence of large deformations on the bulk mechanical moduli of these suspensions. Findings: The real parts of the complex dielectric permittivities of all the sheared PNIPAM suspensions exhibit distinct relaxation processes in the low and high frequency regimes. At a temperature below the lower consolute solution temperature (LCST), both real and imaginary parts of the permittivities of highly dense PNIPAM suspensions decrease with increase in applied oscillatory strain amplitudes. Simultaneously, we note a counter-intuitive slowdown of the dielectric relaxation dynamics. Contrary to our rheo-dielectric findings, our bulk rheology experiments, performed under identical conditions, reveal shear-thinning dynamics with increasing strain amplitudes. We propose the shear-induced rupture of fragile clusters of swollen PNIPAM particles to explain our observations. Keywords : Rheo-dielectric; Thermoresponsive hydrogels; Segmental motion; Counterion polarization; Interfacial polarization; Dense suspensions; Rheology; Shear-thinning. Dielectric ; Rheology ; Materials science ; Relaxation (psychology) ; Viscoelasticity ; Self-healing hydrogels ; Composite material ; Chemical physics ; Counterion ; Colloid ; Dielectric spectroscopy ; Stress relaxation ; Polymer chemistry ; Chemical engineering ; Chemistry ; Ion ; Physical chemistry Material Dynamics and Properties ; Rheology and Fluid Dynamics Studies ; Blood properties and coagulation
Authors: FEBIN KURIAKOSE | Ökten Üngör | Debashis Sen | Frédéric Mentink‐Vigier | Xinsong Lin | Shubham Bisht | Robert A. Lazenby | Michael Shatruk | Igor V. Alabugin
Source: ChemRxiv (preprint, 2022-03-28)
Field: Chemistry — Organic Chemistry

Design and synthesis of Kekulè and non-Kekulè diradicaloids via radical peri-annulation strategy: the power of seven Clar’s sextets This work introduces an approach to uncoupling electrons via maximum utilization of localized aromatic units, i.e., the Clar’s sextets. To illustrate the utility of this concept to the design of Kekulé diradicaloids, we have synthesized a tridecacyclic polyaromatic system where a gain of five Clar’s sextets in the open shell form overcomes electron pairing and leads to the emergence of high degree of diradical character. According to unrestricted symmetry-broken UCAM-B3LYP DFT calculations, the singlet diradical character in this core system is characterized by the y0 value of 0.98 (y0 = 0 for closed shell molecule, y0 = 1 for pure diradical). The efficiency of the new design strategy was evaluated by comparing the Kekulé system with an isomeric non-Kekulé diradical of identical size, i.e., a system where the radical centers cannot couple via resonance and the high-spin ground state is unavoidable. The calculated singlet-triplet gap, i.e., the 〖ΔE〗_ST values, in both of these systems approach zero: -0.3 kcal/mol for the Kekulé and +0.2 kcal/mol for the non-Kekulé diradicaloids. The target isomeric Kekulé and non-Kekulé systems were assembled using a sequence of radical peri-annulations, cross-coupling and C-H activation. The diradicals are kinetically stabilized by six tert-butyl substituents and (triisopropylsilyl)acetylene groups. The Kekulé diradicaloid (K) has a half-life of 42 h under ambient conditions (i.e., exposure to air at the room temperature) while the non-Kekulé diradicaloid (NK) has a half-life of 2h. Both molecules are NMR-inactive but EPR-active at room temperature. The magnetic properties of the Kekulé diradicaloid was studied by superconducting quantum interference device (SQUID) to provide the experimental singlet-triplet energy gap, 〖ΔE〗_ST (K) = -0.8 kcal/mol, which was close to calculated value. Cyclic voltammetry revealed quasi-reversible two-electron oxidation and reduction processes, consistent with the presence of two degenerate partially occupied molecular orbitals. Diradical ; Singlet state ; Chemistry ; Character (mathematics) ; Excited state ; Physics ; Atomic physics ; Mathematics Synthesis and Properties of Aromatic Compounds ; Magnetism in coordination complexes ; Photochemistry and Electron Transfer Studies
Authors: Christopher Thomas Scilla
Source: Scholarworks (University of Massachusetts Amherst) (article, 2022-11-30)
Field: Materials Science — Materials Chemistry

Systematic Synthesis of Organic Semiconductors with Variable Band Gaps Polymeric materials are attractive candidates for the fabrication of low cost, large area photovoltaic devices. Controlling the band gap of the electroactive polymer is an essential factor in optimizing the resulting devices. In this dissertation, a methodology for the synthesis of well-defined semiconducting materials with tunable band gaps is described. First, the synthesis, characterization, and computational analysis of a variety of trimers consisting of two 3-hexylthiophene units flanking a central moiety consisting of thiophene, or one of the electron donating monomers isothianaphthene or thieno[3,4,b]thiophene will be described. From this analysis the influences of the electronic and steric structure of the materials will be investigated. Several of these trimers will then be used in the synthesis of well-defined, higher order, oligomers of thiophene and isothianaphthene in varying compositions. Polymerization of these oligomers yields polymers of known sequence allowing the band gap of the polymers to be systematically varied. Finally, preliminary investigations into the development of alternate oligomer core units will be described. The control over the band gap that this method affords will be useful in the optimization of polymeric semiconductor devices. Copolymer ; Monomer ; Thiophene ; Band gap ; Materials science ; Polymer ; Polymerization ; Polymer chemistry ; Chemistry ; Optoelectronics ; Organic chemistry Chemical and Physical Properties of Materials ; Advanced Materials and Semiconductor Technologies ; TiO2 Photocatalysis and Solar Cells
Authors: N. Sudha | R. Surendran | S. Jeyaram
Source: Research Square (preprint, 2022-03-09)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Synthesis, spectral, solvent dependent linear and nonlinear optical characteristics of (E)-N-(3-(3-(4(dimethylamino)phenyl)acryloyl) phenyl)quinolone-2-carboxamide Abstract This paper presents the synthesis of novel organic compound (E)-N-(3-(3 (4(dimethylamino)phenyl)acryloyl)phenyl)quinolone-2-carboxamide, also known as Quinolinecarboxamide Chalcone (QCC) using aldol condensation and carboxamide formation method. The organic sample QCC was examined by FT-IR, 1 H NMR, 13 C NMR and mass spectroscopic techniques, respectively. Linear and third-order nonlinear optical (TNLO) properties of QCC dissolved in polar solvents such as DMSO, DMF and Ethanol have also been studied. The order of nonlinear refractive index and nonlinear absorption coefficient of QCC was measured to be 10−11 m 2 /W and 10 −5 m/W. The nonlinear refractive index (n 2 ) of QCC was attributed to negative nonlinearity due to self-defocusing effect, and nonlinear absorption coefficient (β) indicates the behaviors of saturable absorption (SA) and reverse saturable absorption (RSA). The real and imaginary features of the TNLO susceptibility (χ (3) ) of QCC in polar solvents were calculated to be the order of 10 ─7 esu. The spectral characteristics of solvent on TNLO susceptibility of QCC were discussed. The results divulged that the synthesized organic compound is a novel nonlinear optical (NLO) material for applications in photonics and optoelectronics. Carboxamide ; Chemistry ; Quinolone ; Solvent ; Medicinal chemistry ; Stereochemistry ; Organic chemistry ; Antibiotics Nonlinear Optical Materials Research ; Nonlinear Optical Materials Studies ; Photochemistry and Electron Transfer Studies
Authors: Qamar Navid | Masoumeh Taali | Zahra Shirmohammadi | Mahdi Khosravy | Mir Sayed Shah Danish
Source: Journal of Sustainable Energy Revolution (article, 2022-06-30)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Recent advances in bio-based electrode materials in supercapacitor applications: Energy storage materials and technologies The modern world's reliance on fossil fuels has led to many issues, including rising fuel prices, pollution, climate change, and geopolitical unrest. While massive effort is required to deal with climate change comprehensively. Developing alternative energy sources and storage technologies is an important priority that can only be gained over time by reducing these issues. Because of this, recent years have seen an increase in the use of high-power and high-energy density storage systems, increasing the use of renewable energy sources or improving transportation efficiency contribute to climate change mitigation. Renewable energy resource deployment is associated with storage systems for reliable and continuous energy supply. It is essential to keep developing more efficient storage units to advance environmentally friendly technologies. Despite extensive research and development efforts, an essential upsurge in energy storage capability is required to meet future demand. In the next generation of energy storage devices, supercapacitors (SCs) seem an excellent candidate for wearable and portable electronics compared to the flexible lithium-ion batteries-based technologies. Electrochemically excellent carbon materials are required to protect the environment and develop renewable energy sources, but they are scarce. Depending on the desired carbon morphology, there are many different types of biomasses and biowaste materials from which to choose carbon precursors. The preparatory work and characterization of newly found and evolved bio-based carbon sources are discussed and summarized in this study. Precursor and nanostructure types are listed in alphabetical order. New carbon precursors with excellent electrochemical performance in energy storage applications are also discussed. Ultimately, a conclusion and an outlook from the application perspective are drawn. Renewable energy ; Energy storage ; Supercapacitor ; Fossil fuel ; Nanotechnology ; Carbon footprint ; Process engineering ; Environmental science ; Greenhouse gas ; Materials science ; Engineering ; Waste management ; Electrical engineering ; Power (physics) ; Chemistry Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; Electrocatalysts for Energy Conversion
Authors: Mislav Mustapić | Arijeta Bafti | Zvonko Glumac | Luka Pavić | Željko Skoko | Suzana Šegota | Teodoro Klaser | Robert Nedeljković | Nasim Amiralian | Mostafa Kamal Masud | Md Hossain Shahriar | Yusuke Yamauchi
Source: Research Square (preprint, 2022-07-29)
Field: Materials Science — Biomaterials

Magnetic nanocellulose: Influence of structural features on conductivity and magnetic properties Abstract Magnetic cellulose (MC) is prepared by hydrolysis of iron precursors in an aqueous dispersion of cellulose nanofibres. A thin, flexible film was then prepared by removing the water and drying the sample in a hot press at 110°C followed by the removal of the water. Structural analysis of MC was performed and correlated with the measurement of electromagnetic properties. The magnetic cellulose showed high magnetic saturation of 68 emu/g with characteristic superparamagnetic behaviour, and conductivity in a range of semiconductors, with an increase of DC conductivity with increasing temperature. Modification of cellulose with Fe 3 O 4 has a positive effect on the DC conductivity and lower limit that needs to be exceeded to achieve a stable and sustainable conductivity in the range of ~5-20 ×10 -9 (Ω cm) -1 @30 °C is 65 wt% of the Fe 3 O 4 for studied MC composites. The surface roughness of the magnetic cellulose shows a dynamic change with increasing temperature, which is closely related to the enhancement of MC conductivity. A theoretical model of the conductivity is calculated based on continuous 2D percolation and shows an interesting agreement with the experimental results. Conductivity ; Materials science ; Superparamagnetism ; Nanocellulose ; Cellulose ; Saturation (graph theory) ; Analytical Chemistry (journal) ; Percolation (cognitive psychology) ; Aqueous solution ; Dispersion (optics) ; Composite material ; Chemical engineering ; Magnetization ; Magnetic field ; Chemistry ; Chromatography ; Optics ; Physical chemistry Advanced Cellulose Research Studies ; Electromagnetic wave absorption materials
Authors: Yunfei Cheng | Gencheng Li | Christopher J. Smedley | Marie‐Claire Giel | Seiya Kitamura | Jordan L. Woehl | Giulia Bianco | Stefano Forli | Joshua A. Homer | John R. Cappiello | Dennis W. Wolan | John E. Moses | K. Barry Sharpless
Source: ChemRxiv (preprint, 2022-04-25)
Field: Chemistry — Organic Chemistry

Diversity Oriented Clicking: Synthesis of beta-Substituted Alkenyl Sulfonyl Fluorides as Covalent Human Neutrophil Elastase Inhibitors Diversity Oriented Clicking (DOC) is a discovery method geared towards the rapid synthesis of functional libraries. It combines the best attributes of both classical and modern click chemistries. DOC strategies center upon the chemical diversification of core “SuFExable” hubs – exemplified by 2-Substituted-Alkynyl-1-Sulfonyl Fluorides (SASFs) – enabling the modular assembly of compounds through multiple reaction pathways. We report here a range of stereoselective Michael-type addition pathways from SASF hubs including reactions with secondary amines, carboxylates, 1H-1,2,3-triazole, and halides. These high yielding conjugate addition pathways deliver unprecedented beta-substituted alkenyl sulfonyl fluorides as single isomers with minimal purification, greatly enriching the repertoire of DOC and holding true to the fundamentals of modular click chemistry. Further, we demonstrate the biological function – another key objective of click chemistry – of this new scaffold as covalent inhibitors of human neutrophil elastase (hNE). The ease of diversification of SASFs through click pathways, enabling rapid access to biologically important molecules, further validates Diversity Oriented Clicking as an effective and robust method for lead discovery. Sulfonyl ; Click chemistry ; Chemistry ; Conjugate ; Combinatorial chemistry ; Biological activity ; Neutrophil elastase ; Stereochemistry ; Organic chemistry ; Biochemistry ; In vitro ; Biology Click Chemistry and Applications ; Peptidase Inhibition and Analysis ; Protease and Inhibitor Mechanisms
Authors: Manju Lakshmi Seelam | Srinivasa Rao Yarraguntla | Venkata Kamala Kumari Paravastu | Sai Sirisha Vurukuti | Sai Sri Vastav Mylavarapu
Source: Zenodo (CERN European Organization for Nuclear Research) (article, 2022-07-30)
Field: Materials Science — Biomaterials

Polymeric nanoparticles with stimuli-responsive properties for drug delivery In the last few decades, polymeric nanoparticles have been emerged as a most promising and viable technology for targeted and controlled delivery of drugs as well as delivery of bioactive compounds such as genes, drugs, nucleic acids and proteins among other things, in biomedical and pharmaceutical applications. They not only improve the solubility, bioavailability, and circulation time of previous medications, but they can also be tailor made to selectively release the drug at the target site. Furthermore, these polymeric nanoparticles can be transformed into stimuli sensitive systems based on either exogenous stimuli (such as ultrasound, light, electric pulses, magnetism) or by endogenous stimuli (such as PH, redox, enzymes, temperature, hypoxia, glucose) for efficient targeting and biodistribution of genes and drugs at specific sites. Polymeric nanoparticles for delivery of drugs and bioimaging has attained a considerable interest in various cancer therapies. In the present content, we discuss various types of stimuli-responsive-nanocarriers and their applications in different fields like bioimaging, drug delivery.,etc. Drug delivery ; Nanoparticle ; Drug ; Nanotechnology ; Materials science ; Pharmacology ; Medicine Nanoparticle-Based Drug Delivery ; Field-Flow Fractionation Techniques ; Polymer Synthesis and Characterization
Authors: He Yifei | Kukhta Nadzeya A. | Marks Adam | Luscombe Christine K.
Source: Institutional Repositories DataBase (IRDB) (article, 2022-01-07)
Field: Materials Science — Polymers and Plastics

The effect of side chain engineering on conjugated polymers in organic electrochemical transistors for bioelectronic applications Bioelectronics focuses on the establishment of the connection between the ion-driven biosystems and readable electronic signals. Organic electrochemical transistors (OECTs) offer a viable solution for this task. Organic mixed ionic/electronic conductors (OMIECs) rest at the heart of OECTs. The balance between the ionic and electronic conductivities of OMIECs is closely connected to the OECT device performance. While modification of the OMIECs’ electronic properties is largely related to the development of conjugated scaffolds, properties such as ion permeability, solubility, flexibility, morphology, and sensitivity can be altered by side chain moieties. In this review, we uncover the influence of side chain molecular design on the properties and performance of OECTs. We summarise current understanding of OECT performance and focus specifically on the knowledge of ionic–electronic coupling, shedding light on the significance of side chain development of OMIECs. We show how the versatile synthetic toolbox of side chains can be successfully employed to tune OECT parameters via controlling the material properties. As the field continues to mature, more detailed investigations into the crucial role side chain engineering plays on the resultant OMIEC properties will allow for side chain alternatives to be developed and will ultimately lead to further enhancements within the field of OECT channel materials. Bioelectronics ; Side chain ; Conductive polymer ; Conjugated system ; Transistor ; Organic electronics ; Ionic bonding ; Electrochemistry ; Electronics Conducting polymers and applications ; Organic Electronics and Photovoltaics ; Covalent Organic Framework Applications