jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Steven A. Policastro | Rachel M. Anderson | Carlos M. Hangarter | Attilio Arcari | Erick B. Iezzi
Source: Materials (article, 2023-05-09)
Field: Materials Science — Materials Chemistry

Experimental and Numerical Investigation into the Effect of Water Uptake on the Capacitance of an Organic Coating Water uptake by organic coating systems used for corrosion prevention on airframes is one of the principal contributors to the loss of barrier properties of the coating. We used equivalent circuit analyses of electrochemical impedance spectroscopy (EIS) data to track changes in coating layer capacitance for a two-layer coating system consisting of an epoxy primer and polyurethane topcoat immersed in NaCl solutions with different concentrations and temperatures. The capacitance curve exhibited two different response regions, consistent with the "two-stage kinetics" mechanisms for water uptake by the polymers. We tested several numerical diffusion models of water sorption and found the most successful to be one that varied the diffusion coefficient as a function of polymer type and immersion time and accounted for physical aging processes in the polymer. We employed the Brasher mixing law along with the water sorption model to estimate the coating capacitance as a function of water uptake. The predicted capacitance of the coating was found to be consistent with the capacitance obtained from the EIS data, which is consistent with theories that water uptake occurs via initial rapid transport followed by a much slower aging process. Thus, both these water uptake processes need to be considered when making EIS measurements to assess the state of a coating system. Coating ; Capacitance ; Materials science ; Dielectric spectroscopy ; Diffusion ; Corrosion ; Composite material ; Chemical engineering ; Electrode ; Thermodynamics ; Electrochemistry ; Chemistry Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; High voltage insulation and dielectric phenomena
Authors: Miaoting Ye | Naijing Bu | Chen Lai | Rong Li | Qiang Zhen
Source: Ceramics International (article, 2023-12-06)
Field: Materials Science — Materials Chemistry

Study on reaction mechanism for the synthesis of vanadium nitride by carbothermic reduction nitridation method Materials science ; Carbothermic reaction ; Vanadium ; Vanadium nitride ; Activation energy ; X-ray photoelectron spectroscopy ; Thermogravimetry ; Nitride ; Chemical engineering ; Reaction mechanism ; Thermal stability ; Physical chemistry ; Analytical Chemistry (journal) ; Metallurgy ; Nanotechnology ; Chemistry ; Catalysis ; Carbide ; Layer (electronics) MXene and MAX Phase Materials ; ZnO doping and properties ; Catalytic Processes in Materials Science
Authors: Roonak Golabiazar | Avin Rasool Alee | Shaween Fars Mala | Zagros A. Omar | Huner Sleman Abdulmanaf | Karzan Mohammed Khalid
Source: Journal of Cluster Science (article, 2023-02-09)
Field: Chemistry — Organic Chemistry

Investigating Kinetic, Thermodynamic, Isotherm, Antibacterial Activity and Paracetamol Removal from Aqueous Solution Using AgFe3O4 Nanocomposites Synthesized with Sumac Plant extract Aqueous solution ; Adsorption ; Physisorption ; Chemistry ; Langmuir adsorption model ; Nuclear chemistry ; Catalysis ; Freundlich equation ; Nanocomposite ; Fourier transform infrared spectroscopy ; Chemical engineering ; Materials science ; Organic chemistry ; Nanotechnology Nanomaterials for catalytic reactions ; Nanoparticles: synthesis and applications
Authors: Patrycja Bober | Islam M. Minisy | Zuzana Morávková | Helena Hlídková | Jiří Hodan | Jiřina Hromádková | Udit Acharya
Source: Gels (article, 2023-07-17)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Polypyrrole Aerogels: Efficient Adsorbents of Cr(VI) Ions from Aqueous Solutions Three-dimensional and porous polypyrrole (PPy) aerogels were prepared using a facile two-step procedure in which cryogels were synthesized via the cryopolymerization of pyrrole with iron (III) chloride in the presence of supporting water-soluble polymers (poly(<i>N</i>-vinylpyrrolidone), poly(vinyl alcohol), gelatin, methylcellulose or hydroxypropylcellulose), followed by freeze-drying to obtain aerogels. The choice of supporting polymers was found to affect the morphology, porosity, electrical conductivity, and mechanical properties of PPy aerogels. PPy aerogels were successfully used as adsorbents to remove toxic Cr(VI) ions from aqueous solutions. Polypyrrole ; Vinyl alcohol ; Aqueous solution ; Materials science ; Adsorption ; Chemical engineering ; Polymer ; Porosity ; Pyrrole ; Chloride ; Polymer chemistry ; Chemistry ; Organic chemistry ; Composite material ; Polymerization Supercapacitor Materials and Fabrication ; Aerogels and thermal insulation ; Conducting polymers and applications
Authors: Roman Viter | Viktoriia Fedorenko | Inga Gabriūnaitė | Iryna Tepliakova | Simonas Ramanavičius | Viktoriia Holubnycha | Arūnas Ramanavičius | Aušra Valiūnienė
Source: Chemosensors (article, 2023-02-02)
Field: Materials Science — Polymers and Plastics

Electrochemical and Optical Properties of Fluorine Doped Tin Oxide Modified by ZnO Nanorods and Polydopamine Various forms of zinc oxide (ZnO) are frequently used in the design of optical and electrochemical sensors. However, the optical and electrochemical properties of ZnO should be properly adjusted depending on the application area. Therefore, in this work, we have investigated changing/tuning the properties of ZnO by depositing a layer of polydopamine (PDA) on its surface. In order to perform this investigation, the surface of fluorine-doped tin oxide (FTO) was modified with the layer of ZnO nanorods and PDA. ZnO nanorods were synthesized by hydrothermal synthesis technique, and after the synthesis, they were coated with polydopamine exploiting the self-polymerization of dopamine. The nanostructures were investigated by using electrochemical and optical methods. Electrochemical impedance spectroscopy measurements showed that electrochemical properties of FTO-ZnO and FTO-ZnO-PDA nanostructures could be changed by the variation of both—applied electrical potential and/or exposition towards lighting. Interaction between ZnO-PDA and bovine serum albumin (BSA) molecules has been investigated by (photo)electrochemical and photoluminescence methods. A mechanism of possible interaction between BSA and the ZnO-PDA surface has been proposed. Nanorod ; Tin oxide ; Materials science ; Zinc ; Chemical engineering ; Electrochemistry ; Photoluminescence ; Dielectric spectroscopy ; Doping ; Tin ; Nanostructure ; Nanotechnology ; Electrode ; Optoelectronics ; Chemistry ; Metallurgy Conducting polymers and applications ; Electrochemical sensors and biosensors ; Analytical Chemistry and Sensors
Authors: Leonardo Medrano Sandonas | Johannes Hoja | Brian G. Ernst | Álvaro Vázquez‐Mayagoitia | Robert A. DiStasio | Alexandre Tkatchenko
Source: Chemical Science (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

“Freedom of design” in chemical compound space: towards rational<i>in silico</i>design of molecules with targeted quantum-mechanical properties The rational design of molecules with targeted quantum-mechanical (QM) properties requires an advanced understanding of the structure-property/property-property relationships (SPR/PPR) that exist across chemical compound space (CCS). In this work, we analyze these fundamental relationships in the sector of CCS spanned by small (primarily organic) molecules using the recently developed QM7-X dataset, a systematic, extensive, and tightly converged collection of 42 QM properties corresponding to ≈4.2M equilibrium and non-equilibrium molecular structures containing up to seven heavy/non-hydrogen atoms (including C, N, O, S, and Cl). By characterizing and enumerating progressively more complex manifolds of molecular property space-the corresponding high-dimensional space defined by the properties of each molecule in this sector of CCS-our analysis reveals that one has a substantial degree of flexibility or "freedom of design" when searching for a single molecule with a desired pair of properties or a set of distinct molecules sharing an array of properties. To explore how this intrinsic flexibility manifests in the molecular design process, we used multi-objective optimization to search for molecules with simultaneously large polarizabilities and HOMO-LUMO gaps; analysis of the resulting Pareto fronts identified non-trivial paths through CCS consisting of sequential structural and/or compositional changes that yield molecules with optimal combinations of these properties. In silico ; Chemical space ; Quantum chemical ; Rational design ; Molecule ; Quantum ; Space (punctuation) ; Chemistry ; Nanotechnology ; Computer science ; Combinatorial chemistry ; Computational chemistry ; Computational biology ; Physics ; Materials science ; Quantum mechanics ; Biology ; Biochemistry ; Drug discovery Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Crystallography and molecular interactions
Authors: Gavin J. Irvine | Ronald I. Smith | Martin O. Jones | John T. S. Irvine
Source: Nature Communications (article, 2023-07-20)
Field: Materials Science — Materials Chemistry

Order–disorder and ionic conductivity in calcium nitride-hydride Recently nitrogen-hydrogen compounds have successfully been applied as co-catalysts for mild conditions ammonia synthesis. Ca<sub>2</sub>NH was shown to act as a H<sub>2</sub> sink during reaction, with H atoms from its lattice being incorporated into the NH<sub>3</sub>(g) product. Thus the ionic transport and diffusion properties of the N-H co-catalyst are fundamentally important to understanding and developing such syntheses. Here we show hydride ion conduction in these materials. Two distinct calcium nitride-hydride Ca<sub>2</sub>NH phases, prepared via different synthetic paths are found to show dramatically different properties. One phase (β) shows fast hydride ionic conduction properties (0.08 S/cm at 600 °C), on a par with the best binary ionic hydrides and 10 times higher than CaH<sub>2</sub>, whilst the other (α) is 100 times less conductive. An in situ combined analysis techniques reveals that the effective β-phase conducts ions via a vacancy-mediated phenomenon in which the charge carrier concentration is dependent on the ion concentration in the secondary site and by extension the vacancy concentration in the main site. Calcium ; Nitride ; Hydride ; Order (exchange) ; Conductivity ; Materials science ; Ionic bonding ; Ionic conductivity ; Chemistry ; Ion ; Nanotechnology ; Business ; Metallurgy ; Physical chemistry ; Metal Hydrogen Storage and Materials ; Ammonia Synthesis and Nitrogen Reduction ; Inorganic Chemistry and Materials
Authors: Ana M. Ferreira | Anna S. Vikulina | Gareth W. V. Cave | Michael Loughlin | Valeria Puddu | Dmitry Volodkin
Source: Materials Today Chemistry (article, 2023-06-01)
Field: Materials Science — Biomaterials

Vaterite-nanosilver hybrids with antibacterial properties and pH-triggered release Silver nanoparticles (AgNPs) have been used for over a century in various applications due to their distinctive properties. Nonetheless, the poor stability of AgNPs and adverse effects on living organisms have driven the search for materials able to protect and better control their release. Vaterite CaCO3 crystals have been studied in the last two decades as carriers for different drugs due to their biocompatibility, easy synthesis and pH-sensitive properties. Herein, AgNPs were loaded into vaterite to protect, store, and control their release, resulting in CaCO3/AgNPs hybrids. To tune the release of the AgNPs, the recrystallization of the hybrids into thermodynamically more stable calcite was studied and modulated with carboxymethyl–dextran (DexCM) and poly(4-styrenesulfonic acid) sodium salt (PSS), with the last one being able to stabilise the hybrids and prevent a premature release of the AgNPs at low contents (2%, w/w). The release of AgNPs from the hybrids was studied at pH 5 to 9, showing a pH-dependent release suppression for PSS-stabilised hybrids. Various mathematical models were applied to clarify the release mechanism, confirming the role of PSS in stabilising and targeting the release of AgNPs. The antibacterial studies demonstrated that the hybrids protect the AgNPs without affecting their activity, with the released nanoparticles being effective against Escherichia coli, methicillin-resistant Staphylococcus aureus and Pseudomonas aeruginosa. Overall, this work sheds light on the release mechanisms of AgNPs from the inorganic hybrids helping to foresee the release profiles of other compounds from vaterite. Vaterite ; Silver nanoparticle ; Chemistry ; Calcite ; Controlled release ; Biocompatibility ; Chemical engineering ; Nanoparticle ; Nuclear chemistry ; Nanotechnology ; Materials science ; Mineralogy ; Organic chemistry Calcium Carbonate Crystallization and Inhibition ; Bone Tissue Engineering Materials ; Nanoparticles: synthesis and applications
Authors: Sayuri Hashimoto | Norihisa Akamatsu | Yoshiaki Kobayashi | Kyohei Hisano | Miho Aizawa | Shoichi Kubo | Atsushi Shishido
Source: ACS Applied Materials & Interfaces (article, 2023-02-17)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Direct Surface Patterning of Microscale Well and Canal Structures by Photopolymerization of Liquid Crystals with Structured Light Precise control of the surface topographies of polymer materials is key to developing high-performance materials and devices for a wide variety of applications, such as optical displays, micro/nanofabrication, photonic devices, and microscale actuators. In particular, photocontrolled polymer surfaces, such as photoinduced surface relief, have been extensively studied mainly through photochemical mass transport. In this study, we propose a novel method triggering the mass transport by photopolymerization of liquid crystals with structured light and demonstrate the direct formation of microscale well and canal structures on the surface of polymer films. The wells and canals with depths of several micrometers and high aspect ratios, which are 10 times larger than those of previously reported structures, were found to be aligned in the center of non-irradiated areas. Furthermore, such well and canal structures can be arranged in two dimensions by designing light patterns. Real-time observations of canal structure formation reveal that anisotropic molecular diffusion during photopolymerization leads to a directed molecular alignment and subsequent surface structure formation. We believe that our proposed approach to designing microscale surface topographies has promising applications in advanced optical and mechanical devices. Microscale chemistry ; Materials science ; Photopolymer ; Nanotechnology ; Polymer ; Photonics ; Optoelectronics ; Photonic crystal ; Composite material ; Polymerization Liquid Crystal Research Advancements ; Advanced Materials and Mechanics ; Photonic Crystals and Applications
Authors: Siyang Feng | Liangxuan Wang | Begoña Milián‐Medina | Alfred J. Meixner | Min Sang Kwon | Soo Young Park | Reinhold Wannemacher | Johannes Gierschner
Source: Advanced Materials (article, 2023-08-29)
Field: Materials Science — Materials Chemistry

Donor–Acceptor–Donor Triads with Flexible Spacers: Deciphering Complex Photophysics for Targeted Materials Design The complex photokinetics of donor-acceptor-donor triads with varying flexible spacer lengths (n = 4-10 carbon atoms) are investigated in liquid and solid solution, as well as in crystals, by steady-state and transient fluorescence spectroscopy combined with computational studies. For the short spacer (n = 4) in a liquid solution, dynamic charge-transfer (CT) state formation with subsequent, efficient exciplex emission is observed, effectively competing with quenching through electron transfer (eT) via a radical ion pair. In a solid solution, a fluorescent CT static complex is formed upon freezing for all spacer lengths. This allows the observations of a former seminal report on stimuli-responsive high-contrast fluorescence on/off switching in films of the triads to be reassigned (Adv. Mater. 2012, 24, 5487), now providing a holistic picture on varying spacer length. In fact, external stimuli of the film by modulating the geometry of the CT complex, which results in on/off fluorescence switching (for n > 4) or in a change of the emission color (n = 4). The work thus demonstrates how in-depth analysis of complex photophysics can be put to practical use in materials science. Fluorescence ; Materials science ; Quenching (fluorescence) ; Acceptor ; Excimer ; Photochemistry ; Photoinduced electron transfer ; Solid-state ; Electron donor ; Spectroscopy ; Electron transfer ; Chemical physics ; Optics ; Chemistry ; Physical chemistry ; Organic chemistry ; Catalysis Luminescence and Fluorescent Materials ; Photochromic and Fluorescence Chemistry ; Conducting polymers and applications
Authors: Maddalena Bin | Mario Reiser | Mariia Filianina | Sharon Berkowicz | Sudipta Das | Sonja Timmermann | Wojciech Roseker | Robert Bauer | Jonatan Öström | Aigerim Karina | Katrin Amann‐Winkel | Marjorie Ladd-Parada | Fabian Westermeier | Michael Sprung | Johannes Möller | Felix Lehmkühler | Christian Gutt | Fivos Perakis
Source: The Journal of Physical Chemistry B (article, 2023-05-20)
Field: Materials Science — Materials Chemistry

Coherent X-ray Scattering Reveals Nanoscale Fluctuations in Hydrated Proteins Hydrated proteins undergo a transition in the deeply supercooled regime, which is attributed to rapid changes in hydration water and protein structural dynamics. Here, we investigate the nanoscale stress-relaxation in hydrated lysozyme proteins stimulated and probed by X-ray Photon Correlation Spectroscopy (XPCS). This approach allows us to access the nanoscale dynamics in the deeply supercooled regime (<i>T</i> = 180 K), which is typically not accessible through equilibrium methods. The observed stimulated dynamic response is attributed to collective stress-relaxation as the system transitions from a jammed granular state to an elastically driven regime. The relaxation time constants exhibit Arrhenius temperature dependence upon cooling with a minimum in the Kohlrausch-Williams-Watts exponent at <i>T</i> = 227 K. The observed minimum is attributed to an increase in dynamical heterogeneity, which coincides with enhanced fluctuations observed in the two-time correlation functions and a maximum in the dynamic susceptibility quantified by the normalized variance χ<sub><i>T</i></sub>. The amplification of fluctuations is consistent with previous studies of hydrated proteins, which indicate the key role of density and enthalpy fluctuations in hydration water. Our study provides new insights into X-ray stimulated stress-relaxation and the underlying mechanisms behind spatiotemporal fluctuations in biological granular materials. Relaxation (psychology) ; Chemical physics ; Dynamic light scattering ; Supercooling ; Arrhenius equation ; Chemistry ; Nanoscopic scale ; Molecular dynamics ; Thermodynamics ; Materials science ; Physics ; Nanotechnology ; Nanoparticle ; Physical chemistry ; Computational chemistry ; Activation energy Material Dynamics and Properties ; Enzyme Structure and Function ; Phase Equilibria and Thermodynamics
Authors: Rana Ghannam | Adrien Moll | David Bérardan | Loïc Coulomb | Antonio Vieira-E-Silva | Benjamin Villeroy | R. Viennois | Mickaël Beaudhuin
Source: Journal of Alloys and Compounds (article, 2023-08-25)
Field: Materials Science — Materials Chemistry

Impact of the nanostructuring on the thermal and thermoelectric properties of α-SrSi2 Spark plasma sintering ; Materials science ; Thermoelectric effect ; Thermal conductivity ; Thermoelectric materials ; Grain size ; Ball mill ; Amorphous solid ; Pellets ; Thermal ; Figure of merit ; Sintering ; Condensed matter physics ; Composite material ; Nanotechnology ; Optoelectronics ; Thermodynamics ; Crystallography ; Chemistry Advanced Thermoelectric Materials and Devices ; Thermal properties of materials ; Semiconductor materials and interfaces
Authors: M. Cooper | Jason Rizk | Christopher Matthews | Vancho Kocevski | G.T. Craven | Toby J. Gibson | David A. Andersson
Source: Journal of Nuclear Materials (article, 2023-08-28)
Field: Materials Science — Materials Chemistry

Simulations of self- and Xe diffusivity in uranium mononitride including chemistry and irradiation effects Thermal diffusivity ; Stoichiometry ; Irradiation ; Uranium ; Uranium dioxide ; Thermodynamics ; Annealing (glass) ; Self-diffusion ; Chemistry ; Cluster (spacecraft) ; Materials science ; Physical chemistry ; Nuclear physics ; Metallurgy Nuclear Materials and Properties ; Fusion materials and technologies ; Nuclear reactor physics and engineering
Authors: Jianghe Feng | Menghui Zhou | Juan Li | Guoying Dong | Shufang Gao | Erbiao Min | Chuang Zhang | Jiaqing He | Rong Sun | Ruiheng Liu
Source: Materials Horizons (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

A boost of thermoelectric generation performance for polycrystalline InTe by texture modulation The new rising binary InTe displays advantageously high electronic conductivity and low thermal conductivity along the [110] direction, providing a high potential of texture modulation for thermoelectric performance improvement. In this work, coarse crystalline InTe material with a high degree of texture along the [110] direction was realized by the oriented crystal hot-deformation method. The coarse grains with high texture not only maintain the preferred orientation of the zone-melting crystal as far as possible, but also greatly depress the grain boundary scattering, thus leading to the highest room temperature power factor of 8.7 μW cm<sup>-1</sup> K<sup>-1</sup> and a high average figure of merit of 0.71 in the range of 300-623 K. Furthermore, the polycrystalline characteristic with refined grains also promotes the mechanical properties. As a result, an 8-couple thermoelectric generator module consisting of p-type InTe and commercial n-type Bi<sub>2</sub>Te<sub>2.7</sub>Se<sub>0.3</sub> legs was successfully integrated and a high conversion efficiency of ∼5.0% under the temperature difference of 290 K was achieved, which is comparable to traditional Bi<sub>2</sub>Te<sub>3</sub> based modules. This work not only demonstrates the potential of InTe as a power generator near room temperature, but also provides one more typical example of a texture modulation strategy beyond the traditional Bi<sub>2</sub>Te<sub>3</sub> thermoelectrics. Materials science ; Texture (cosmology) ; Crystallite ; Thermoelectric effect ; Thermoelectric materials ; Thermal conductivity ; Thermoelectric generator ; Figure of merit ; Grain boundary ; Modulation (music) ; Seebeck coefficient ; Work (physics) ; Optoelectronics ; Composite material ; Metallurgy ; Microstructure ; Mechanical engineering ; Computer science ; Thermodynamics ; Physics ; Acoustics Advanced Thermoelectric Materials and Devices ; Perovskite Materials and Applications ; Thermal Radiation and Cooling Technologies
Authors: Christopher Matthews | Stephen Novascone | Albert Casagranda | Larry K. Aagesen | Cetin Unal | David Andersson
Source: Journal of Nuclear Materials (article, 2023-02-19)
Field: Materials Science — Materials Chemistry

Development and formulation of physics based metallic fuel models and comparison to integral irradiation data Nuclear engineering ; Cladding (metalworking) ; Nuclear fuel ; Coolant ; MOX fuel ; Fission ; Burnup ; Rod ; Materials science ; Fission products ; Computer science ; Environmental science ; Mechanical engineering ; Nuclear physics ; Plutonium ; Engineering ; Physics ; Neutron ; Composite material Nuclear Materials and Properties ; Nuclear reactor physics and engineering ; Fusion materials and technologies