jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Sherif Okeil | Sahar Rabet | Gerardo Valadez Huerta | G. Raabe | Georg Garnweitner
Source: Langmuir (article, 2024-09-03)
Field: Materials Science — Materials Chemistry

Understanding the Role of Solvent on the Growth of Zinc Oxide: Insight from Experiment and Molecular Dynamics Simulations The controlled synthesis of nanoparticles with tailored shapes and morphologies has garnered significant attention, driven by the ever-growing demand for advanced materials with defined properties. In nanoparticle formation, various parameters influence the final product, and among these, the solvent plays a pivotal role, as it constitutes the major component of the reaction medium. In this work, the critical role of solvents in controlling the growth of zinc oxide (ZnO) nanoparticles was investigated, with a focus on simple primary alcoholic solvents as the reaction medium. A model reaction based on the direct solvolysis of anhydrous zinc acetylacetonate was employed to probe the influence of different primary alcohols, specifically methanol, ethanol, and their mixture. A substantial difference in the preferential growth direction of the ZnO nanocrystals in methanol and ethanol was observed through XRD and was further proven through TEM. Thereby, in ethanol, a preferential growth in the [001] direction was observed, resulting in short nanorods as primary particles, while this growth was inhibited in methanol, leading to platelet- or sheet-like primary particles. To unravel the underlying mechanisms responsible for the observed solvent-dependent variations, molecular dynamics (MD) simulations were employed using an optimized interface force field to model the ZnO-alcohol interaction. These simulations provide valuable insights into the preferential adsorption of the solvent molecules onto the polar (0001) and (0001̅) and nonpolar (101̅0) ZnO surfaces, shedding light on the fundamental interactions driving the shape control phenomenon. Essentially, the experimental observations on primary particle morphology could be explained well by the adsorption behavior determined by the MD simulations. Furthermore, this report provides an extensive comparison with various similar reaction systems for ZnO synthesis, deriving correlations with the findings from the model system. These insights contribute to a deeper understanding of the intricate interplay between solvent properties and nanoparticle growth, offering a valuable toolkit for designing and optimizing the synthesis of ZnO nanoparticles with specific shapes and functionalities. Solvent ; Nanoparticle ; Methanol ; Nanorod ; Zinc ; Adsorption ; Chemistry ; Molecular dynamics ; Chemical engineering ; Oxide ; Ethanol ; Chemical physics ; Nanotechnology ; Materials science ; Organic chemistry ; Computational chemistry ZnO doping and properties ; Copper-based nanomaterials and applications ; Pickering emulsions and particle stabilization
Authors: Dariusz Kowalczyk | Waldemar Kazimierczak | Emil Zięba | Magdalena Lis | Monika Wawrzkiewicz
Source: Molecules (article, 2024-12-19)
Field: Materials Science — Biomaterials

Structural and Physicochemical Properties of Glycerol-Plasticized Edible Films Made from Pea Protein-Based Emulsions Containing Increasing Concentrations of Candelilla Wax or Oleic Acid Hydrophobization could improve the moisture resistance of biopolymer-based materials, depending on the methods and materials used, providing benefits for packaging applications. The aim of this study was to compare the effect of increasing concentrations (0-2.0%) of candelilla wax (CW) and oleic acid (OA) on the structural and physicochemical properties, including water affinity, of glycerol-plasticized pea protein isolate (PPI) films. OA acidified the film-forming solution and increased its viscosity more effectively than CW. At the highest concentration, OA prevented cohesive film formation, indicating a weakening of protein self-interaction. OA caused less yellowing, matting, and a smaller reduction in UV/VIS light transmittance compared to CW. Both lipids caused a slight reduction in the films' water content. Phase separation (creaming) of CW enhanced surface hydrophobicity, resulting in a greater reduction in water vapor permeability than OA (~37-63% vs. 2-18%). The addition of lipids did not reduce film solubility or water absorption, and OA even increased these parameters. Increasing lipid content decreased the mechanical strength and stretchability of the films by 28-37% and 18-43%, respectively. The control film exhibited low heat-sealing strength (0.069 N/mm), which improved by 42% and 52% with the addition of CW and OA at optimal levels. Pea protein ; Oleic acid ; Wax ; Glycerol ; Biopolymer ; Solubility ; Absorption of water ; Chemistry ; Plasticizer ; Chemical engineering ; Materials science ; Chromatography ; Nuclear chemistry ; Organic chemistry ; Food science ; Polymer ; Composite material ; Biochemistry Nanocomposite Films for Food Packaging ; Postharvest Quality and Shelf Life Management ; Food composition and properties
Authors: Irfan Prabudiansyah | Fredrik Orädd | Konstantinos Magkakis | Kévin Pounot | Matteo Levantino | Magnus Andersson
Source: Science Advances (article, 2024-10-11)
Field: Materials Science — Materials Chemistry

Dephosphorylation and ion binding in prokaryotic calcium transport Calcium (Ca<sup>2+</sup>) signaling is fundamental to cellular processes in both eukaryotic and prokaryotic organisms. While the mechanisms underlying eukaryotic Ca<sup>2+</sup> transport are well documented, an understanding of prokaryotic transport remains nascent. LMCA1, a Ca<sup>2+</sup> adenosine triphosphatase (ATPase) from <i>Listeria monocytogenes</i>, has emerged as a prototype for elucidating structure and dynamics in prokaryotic Ca<sup>2+</sup> transport. Here, we used a multidisciplinary approach integrating kinetics, structure, and dynamics to unravel the intricacies of LMCA1 function. A cryo-electron microscopy (cryo-EM) structure of a Ca<sup>2+</sup>-bound E1 state showed ion coordination by Asp<sup>720</sup>, Asn<sup>716</sup>, and Glu<sup>292</sup>. Time-resolved x-ray solution scattering experiments identified phosphorylation as the rate-determining step. A cryo-EM E2P state structure exhibited remarkable similarities to a SERCA1a E2-P* state, which highlights the essential role of the unique P-A domain interface in enhancing dephosphorylation rates and reconciles earlier proposed mechanisms. Our study underscores the distinctiveness between eukaryotic and prokaryotic Ca<sup>2+</sup> ATPase transport systems and positions LMCA1 as a promising drug target for developing antimicrobial strategies. Dephosphorylation ; Cryo-electron microscopy ; Biophysics ; ATPase ; Cell biology ; Phosphorylation ; Calcium ; Chemistry ; Adenosine triphosphate ; Biology ; Biochemistry ; Computational biology ; Phosphatase ; Enzyme Enzyme Structure and Function ; Bacterial Genetics and Biotechnology ; Photosynthetic Processes and Mechanisms
Authors: Alexandra E. Kopotilova | Мaria I. Valieva | E. A. Kudryashova | Еkaterina S. Starnovskaya | Tatyana N. Moshkina | Emiliya V. Nosova | Olga S. Taniya | Alexey A. Kalinichev | Alexander S. Novikov | Dmitry S. Kopchuk | Павел А. Слепухин | Valery N. Charushin
Source: Asian Journal of Organic Chemistry (article, 2024-04-05)
Field: Materials Science — Materials Chemistry

Methyl‐ and Methoxy‐substituted 2‐(Pyridin‐2‐yl)‐4‐(4‐aminophenyl)quinazolines: Synthesis and Photophysical Properties Abstract A series of novel 2‐(2‐pyridyl)quinazoline luminophores containing a donor aryl fragment at position 4 and methyl or methoxy groups at benzene ring has been synthesized by efficient three‐step route. The linear optical properties have been studied by UV / Vis absorption and photoluminescence spectra in two solvents. We revealed that introduction of additional methyl group or the replacement of methyl substituents with methoxy ones lead to sequentially shift of absorption and emission maximum to blue region. 9 H ‐Carbazol‐9‐yl‐containing derivative is characterized by hypsochromically shifted absorption band compared to its NEt 2 and NPh 2 counterparts. Unlike 9 H ‐carbazol‐9‐yl‐derivative, Et 2 N‐ and Ph 2 N‐bearing quinazolines demonstrate considerable decrease in quantum yield values when going from toluene to MeCN. Solvatochromic properties have been explored, the pronounced bathochromic shift was observed in fluorescence spectra with the increase of solvents polarity. Moreover, the compounds show significant shift of emission band with the increase of water fraction in DMSO/H 2 O mixture. Two‐photon optical properties have been also studied, the two‐photon absorption cross‐sections in MeCN and toluene reached 120 GM and 210 GM, respectively. The presence of additional methyl group has little impact on δ TPA value, while introduction of methoxy substituents dramatically decreases TPA cross sections. Additionally, a quantum ‐ chemical calculations of synthesized compounds were performed to support the experimental data. Chemistry ; Bathochromic shift ; Solvatochromism ; Quantum yield ; Toluene ; Photochemistry ; Absorption (acoustics) ; Photoluminescence ; Fluorescence ; Aryl ; Cyclohexane ; Absorption spectroscopy ; Benzene ; Derivative (finance) ; Molecule ; Organic chemistry ; Alkyl Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research ; Organic Electronics and Photovoltaics
Authors: Ramiro Zapata | Matteo Balestrieri | Iryna Gozhyk | Hervé Montigaud | Rémi Lazzari
Source: Applied Surface Science (article, 2024-01-30)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Does N<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si52.svg" display="inline" id="d1e376"><mml:msub><mml:mrow/><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:math> gas behave as a surfactant during Ag thin-film sputtering deposition? Insights from in vacuo and real-time measurements Scalable Vector Graphics ; Computer science ; Algorithm ; World Wide Web Copper Interconnects and Reliability ; Metal and Thin Film Mechanics ; Semiconductor materials and devices
Authors: Alireza Kakoee | Jacek Hunicz | Maciej Mikulski
Source: Journal of Marine Science and Engineering (article, 2024-03-29)
Field: Materials Science — Materials Chemistry

Integrated 1D Simulation of Aftertreatment System and Chemistry-Based Multizone RCCI Combustion for Optimal Performance with Methane Oxidation Catalyst This paper presents a comprehensive investigation into the design of a methane oxidation catalyst aftertreatment system specifically tailored for the Wärtsilä W31DF natural gas engine which has been converted to a reactivity-controlled compression ignition NG/Diesel engine. A GT-Power model was coupled with a predictive physical base chemical kinetic multizone model (MZM) as a combustion object. In this MZM simulation, a set of 54 species and 269 reactions as chemical kinetic mechanism were used for modelling combustion and emissions. Aftertreatment simulations were conducted using a 1D air-path model in the same GT-Power model, integrated with a chemical kinetic model featuring 15 catalytic reactions, based on activation energy and species concentrations from combustion outputs. The latter offered detailed exhaust composition and exhaust thermodynamic data under specific operating conditions, effectively capturing the intricate interactions between the investigated aftertreatment system, combustion, and exhaust composition. Special emphasis was placed on the formation of intermediate hydrocarbons such as C2H4 and C2H6, despite their concentrations being lower than that of CH4. The analysis of catalytic conversion focused on key species, including H2O, CO2, CO, CH4, C2H4, and C2H6, examining their interactions. After consideration of thermal management and pressure drop, a practical choice of a 400 mm long catalyst with a density of 10 cells per cm2 was selected. Investigations of this catalyst’s specification revealed complete CO conversion and a minimum of 89% hydrocarbon conversion efficiency. Integrating the exhaust aftertreatment system into the air path resulted in a reduction in engine-indicated efficiency by up to 2.65% but did not affect in-cylinder combustion. Methane ; Combustion ; Catalysis ; Chemistry ; Environmental science ; Anaerobic oxidation of methane ; Chemical engineering ; Environmental chemistry ; Process engineering ; Engineering ; Organic chemistry Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Industrial Gas Emission Control
Authors: Vanitha R. Naina | Sebastian Gillhuber | Christian Ritschel | Da Jin | Shubham Bhatt | Sergei Lebedkin | Claus Feldmann | Florian Weigend | Manfred M. Kappes | Peter W. Roesky
Source: Angewandte Chemie International Edition (article, 2024-08-26)
Field: Materials Science — Materials Chemistry

Dye Induced Luminescence Properties of Gold(I) Complexes with near Unity Quantum Efficiency To study the effect of a dye on the photoluminescence (PL) properties of metal complexes, a series of gold(I) complexes were synthesized, containing a 7-amino-4-methylcoumarin luminophore. The complexes are comprised of a coumarin moiety featuring different ancillary ligands, specifically N-heterocyclic carbenes, triphenylphosphine, and diphenyl-2-pyridylphosphine. The synthesized gold(I) complexes are luminescent both in solution and the solid state at room temperature and 77 K. Complexes of different nuclearity, i.e., mono-, di- and trinuclear compounds were synthesized. A clear trend between the nuclearity and the quantum yields can be seen. The coumarin dye not only improves the PL properties, but also enhances the luminescence of trinuclear clusters, which are otherwise known to be weak emitters in solution. The optical absorption properties were investigated in detail by quantum chemical calculations. Luminescence ; Luminophore ; Photoluminescence ; Moiety ; Photochemistry ; Chemistry ; Quantum yield ; Absorption (acoustics) ; Metal ; Quantum efficiency ; Coumarin ; Triphenylphosphine ; Fluorescence ; Polymer chemistry ; Materials science ; Organic chemistry ; Optoelectronics Nanocluster Synthesis and Applications ; Catalytic Alkyne Reactions ; Organic Light-Emitting Diodes Research
Authors: Maryam A. Rafiei | José Campos‐Martínez | Massimiliano Bartolomei | Fernando Pirani | Ali Maghari | Marta I. Hernández
Source: Physical Chemistry Chemical Physics (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Separation of oxygen from nitrogen using a graphdiyne membrane: a quantum-mechanical study Efficient separation of oxygen and nitrogen from air is a process of great importance for many industrial and medical applications. Two-dimensional (2D) membranes are very promising materials for separation of gases, as they offer enhanced mass transport due to their smallest atomic thickness. In this work, we examine the capacity of graphdiyne (GDY), a new 2D carbon allotrope with regular subnanometric pores, for separating oxygen (<sup>16</sup>O<sub>2</sub>) from nitrogen (<sup>14</sup>N<sub>2</sub>). A quantum-mechanical model has been applied to the calculation of the transmission probabilities and permeances of these molecules through GDY using force fields based on accurate electronic structure computations. It is found that the <sup>16</sup>O<sub>2</sub>/<sup>14</sup>N<sub>2</sub> selectivity (ratio of permeances) is quite high (<i>e.g.</i>, about 10<sup>6</sup> and 10<sup>2</sup> at 100 and 300 K, respectively), indicating that GDY can be useful for separation of these species, even at room temperature. This is mainly due to the N<sub>2</sub> transmission barrier (∼0.37 eV) which is considerably higher than the O<sub>2</sub> one (∼0.25 eV). It is also found that molecular motions are quite confined inside the GDY pores and that, as a consequence, quantum effects (zero-point energy) are significant in the studied processes. Finally, we explore the possibility of <sup>18</sup>O<sub>2</sub>/<sup>16</sup>O<sub>2</sub> isotopologue separation due to these mass-dependent quantum effects, but it is found that the process is not practical since reasonable selectivities are concomitant with extremely small permeances. Nitrogen ; Membrane ; Oxygen ; Air separation ; Carbon fibers ; Gas separation ; Work (physics) ; Materials science ; Chemical engineering ; Nanotechnology ; Chemical physics ; Chemistry ; Composite material ; Organic chemistry ; Physics ; Thermodynamics Graphene research and applications ; Nanopore and Nanochannel Transport Studies ; Membrane Separation and Gas Transport
Authors: Yuma Sasaki | Yuichiro Nishizawa | Natsuki Watanabe | Takayuki Uchihashi | Daisuke Suzuki
Source: Macromolecular Rapid Communications (article, 2024-09-25)
Field: Materials Science — Surfaces, Coatings and Films

Elastomer Particle Monolayers Formed by the Compression of Poly(methyl acrylate) Microparticles at an Air/Water Interface In the previous study (Green Chem., 2023, 25, 3418), highly stretchable and mechanically tough poly(methyl acrylate) (pMA) microparticle-based elastomers can be formed by drying a microparticle-containing aqueous dispersion. This discovery has the potential to overcome the mechanical weakness of industrially produced aqueous latex films. However, in 3D-arranged particle films, structural complexity, such as the existence of defects, makes it difficult to clearly understand the relationship between the particle film structure and its mechanical properties. In this study, 2D-ordered pMA particle monolayers at the air/water interface of a Langmuir trough are prepared. Under high compression at the air/water interface, the microparticles contact their neighboring particles, and the resulting monolayers can be successfully transferred onto a solid substrate. The compression of the monolayer films is linked to an increase in the elastic modulus of the monolayer film on the solid substrate as evident from the local Young's modulus mapping using atomic force microscopy. Thus, pMA particle films with different mechanical properties can be created using a Langmuir trough. Monolayer ; Materials science ; Elastomer ; Microparticle ; Acrylate ; Particle (ecology) ; Composite material ; Elastic modulus ; Chemical engineering ; Langmuir ; Aqueous solution ; Polymer chemistry ; Nanotechnology ; Polymer ; Chemistry ; Organic chemistry ; Copolymer Polymer Surface Interaction Studies ; Pickering emulsions and particle stabilization ; Advanced Polymer Synthesis and Characterization
Authors: Sarah Bierbaumer | Silvia M. Glueck | Christoph K. Winkler | Wolfgang Kroutil
Source: ChemCatChem (article, 2024-02-21)
Field: Chemistry — Organic Chemistry

Cyclic Deracemization of <i>rac</i>‐Sulfoxides via Alternating Biocatalytic Reduction and Light‐Dependent Oxidation Employing Eosin Y as Photocatalyst Abstract The synergistic combination of biocatalysis and photocatalysis is emerging as powerful tool for the development of sustainable and atom‐efficient synthetic concepts facilitating an enormous portfolio of possible reactions which even goes beyond the capabilities found in nature. Here, a cyclic deracemization process is presented tailored for the synthesis of optically pure sulfoxides which are versatile structural motifs in asymmetric synthesis as well as in bioactive compounds. Enantioselective enzyme‐catalyzed reduction of rac ‐sulfoxides was combined with a stereo‐unselective photocatalytic oxidation of the corresponding sulfide intermediate. The utilization of the readily accessible and rather inexpensive photocatalyst Eosin Y increases the usability of this synthetic method. To overcome the incompatibility between the photocatalyst Eosin Y and the biocatalytic step, the cyclic deracemization process was performed in a step‐wise fashion via alternated reduction in the darkness and oxidation under illumination. This modular system allowed precise adjustments of reaction parameters yielding the desired sulfoxide targets with up to &gt;99 % ee . Evaluation of the substrate scope including a range of structurally diverse molecules demonstrated its broad applicability. Eosin Y ; Photocatalysis ; Chemistry ; Eosin ; Photochemistry ; Catalysis ; Combinatorial chemistry ; Organic chemistry Sulfur-Based Synthesis Techniques ; Chemical Synthesis and Reactions ; Synthesis and Catalytic Reactions
Authors: Hye Jeong Lee | Sun‐Ho Lee | S.H. Cha | Gopinathan Anoop | Hosun Shin
Source: Energy & environment materials (article, 2024-09-30)
Field: Materials Science — Materials Chemistry

Nanoscale Electron Beam Patterning of <scp>PEDOT</scp>:<scp>PSS</scp> Free‐Standing Films for Enhanced Thermoelectric Performance The growing demand for flexible, lightweight, and highly processable electronic devices makes high‐functionality conducting polymers such as poly (3,4‐ethylene dioxythiophene): polystyrene sulfonate (PEDOT:PSS) an attractive alternative to conventional inorganic materials for various applications including thermoelectrics. However, considerable improvements are necessary to make conducting polymers a commercially viable choice for thermoelectric applications. This study explores nanopatterning as an effective and unique strategy for enhancing polymer functionality to optimize thermoelectric parameters, such as electrical conductivity, Seebeck coefficient, and thermal conductivity. Introducing nanopatterning into thermoelectric polymers is challenging due to intricate technical hurdles and the necessity for individually manipulating the interdependent thermoelectric parameters. Here, array nanopatterns with different pattern spacings are imposed on free‐standing PEDOT:PSS films using direct electron beam irradiation, thereby achieving selective control of electrical and thermal transport in PEDOT:PSS. Electron beam irradiation transformed PEDOT:PSS from a highly ordered quinoid to an amorphous benzoid structure. Optimized pattern spacing resulted in a remarkable 70% reduction in thermal conductivity and a 60% increase in thermoelectric figure of merit compared to non‐patterned PEDOT:PSS. The proposed nanopatterning methodology demonstrates a skillful approach to precisely manipulate the thermoelectric parameters, thereby improving the thermoelectric performance of conducting polymers, and promising utilization in cutting‐edge electronic applications. PEDOT:PSS ; Thermoelectric effect ; Nanoscopic scale ; Materials science ; Nanotechnology ; Cell biology ; Optoelectronics ; Chemistry ; Physics ; Biology ; Layer (electronics) Advanced Thermoelectric Materials and Devices ; Chalcogenide Semiconductor Thin Films ; Thermal Radiation and Cooling Technologies