jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Moyosore A. Afolabi | Dequan Xiao | Yongsheng Chen
Source: Molecules (article, 2023-12-26)
Field: Materials Science — Materials Chemistry

The Impact of Surface Chemistry and Synthesis Conditions on the Adsorption of Antibiotics onto MXene Membranes MXene, a two-dimensional (2D) nanomaterial with diverse applications, has gained significant attention due to its 2D lamellar structure, abundance of surface groups, and conductivity. Despite various established synthesis methods since its discovery in 2011, MXenes produced through different approaches exhibit variations in structural and physicochemical characteristics, impacting their suitability for environmental application. This study delves into the effect of synthesis conditions on MXene properties and its adsorption capabilities for four commonly prescribed antibiotics. We utilized material characterization techniques to differentiate MXenes synthesized using three prevalent etchants: hydrofluoric acid (HF), mixed acids (HCl/HF), and fluoride salts (LiF/HCl). Our investigation of adsorption performance included isotherm and kinetic analysis, complemented by density functional theory calculations. The results of this research pinpointed LiF/HCl as an efficient etchant, yielding MXene with favorable morphology and surface chemistry. Electrostatic interactions and hydrogen bonding between MXene surface terminations and ionizable moieties of the antibiotic molecules emerge as pivotal factors in adsorption. Specifically, a higher presence of oxygen terminations increases the binding affinities. These findings provide valuable guidance for etchant selection in environmental applications and underscore the potential to tailor MXenes through synthesis conditions to design membranes capable of selectively removing antibiotics and other targeted substances. MXenes ; Adsorption ; Hydrofluoric acid ; Chemistry ; Membrane ; Density functional theory ; Molecule ; Nanotechnology ; Chemical engineering ; Combinatorial chemistry ; Inorganic chemistry ; Materials science ; Computational chemistry ; Organic chemistry MXene and MAX Phase Materials ; Graphene and Nanomaterials Applications ; Advanced Photocatalysis Techniques
Authors: Yulia Bespalko | Nikita Eremeev | E. M. Sadovskaya | Tamara Krieger | О. А. Булавченко | E. A. Suprun | М. А. Михайленко | Mikhail V. Korobeynikov | Vladіslav Sadykov
Source: Membranes (article, 2023-06-13)
Field: Materials Science — Materials Chemistry

Synthesis and Oxygen Mobility of Bismuth Cerates and Titanates with Pyrochlore Structure Synthesis and study of materials based on bismuth cerates and titanates were carried out. Complex oxides Bi<sub>1.6</sub>Y<sub>0.4</sub>Ti<sub>2</sub>O<sub>7</sub> were synthesized by the citrate route; Bi<sub>2</sub>Ce<sub>2</sub>O<sub>7</sub> and Bi<sub>1.6</sub>Y<sub>0.4</sub>Ce<sub>2</sub>O<sub>7</sub>-by the Pechini method. The structural characteristics of materials after conventional sintering at 500-1300 °C were studied. It is demonstrated that the formation of a pure pyrochlore phase, Bi<sub>1.6</sub>Y<sub>0.4</sub>Ti<sub>2</sub>O<sub>7</sub>, occurs after high-temperature calcination. Complex oxides Bi<sub>2</sub>Ce<sub>2</sub>O<sub>7</sub> and Bi<sub>1.6</sub>Y<sub>0.4</sub>Ce<sub>2</sub>O<sub>7</sub> have a pyrochlore structure formed at low temperatures. Yttrium doping of bismuth cerate lowers the formation temperature of the pyrochlore phase. As a result of calcination at high temperatures, the pyrochlore phase transforms into the CeO<sub>2</sub>-like fluorite phase enriched by bismuth oxide. The influence of radiation-thermal sintering (RTS) conditions using e-beams was studied as well. In this case, dense ceramics are formed even at sufficiently low temperatures and short processing times. The transport characteristics of the obtained materials were studied. It has been shown that bismuth cerates have high oxygen conductivity. Conclusions are drawn about the oxygen diffusion mechanism for these systems. The materials studied are promising for use as oxygen-conducting layers in composite membranes. Pyrochlore ; Bismuth ; Materials science ; Calcination ; Sintering ; Oxide ; Phase (matter) ; Oxygen ; Inorganic chemistry ; Fluorite ; Doping ; Chemical engineering ; Mineralogy ; Metallurgy ; Chemistry ; Catalysis Nuclear Materials and Properties ; Nuclear materials and radiation effects ; Advancements in Solid Oxide Fuel Cells
Authors: Cristina Muñoz‐Shugulí | Francisco J. Rodríguez | Nasreddine Benbettaïeb | Abél Guarda | María José Galotto | Frédéric Debeaufort
Source: Molecules (article, 2023-03-29)
Field: Materials Science — Biomaterials

Development and Evaluation of the Properties of Active Films for High-Fat Fruit and Vegetable Packaging β-cyclodextrin and allyl isothiocyanate inclusion complexes (β-CD:AITC) have been proposed for developing fresh fruit and vegetable packaging materials. Therefore, the aim of this research was to develop active materials based on poly(lactic acid) (PLA) loaded with β-CD:AITC and to assess changes in the material properties during the release of AITC to food simulants. PLA films with 0, 5 and 10 wt.% β-CD:AITC were developed by extrusion. Surface properties were determined from contact angle measurements. Films were immersed in water, aqueous and fatty simulants to assess the absorption capacity and the change in the thermal properties. Moreover, the release of AITC in both simulants was evaluated by UV-spectroscopy and kinetic parameters were determined by data modeling. Results showed that a higher concentration of β-CD:AITC increased the absorption of aqueous simulant of films, favoring the plasticization of PLA. However, the incorporation of β-CD:AITC also avoided the swelling of PLA in fatty simulant. These effects and complex relationships between the polymer, inclusion complexes and food simulant explained the non-systematic behavior in the diffusion coefficient. However, the lower partition coefficient and higher percentage of released AITC to the fatty simulant suggested the potential of these materials for high-fat fruit and vegetable active packaging applications. Plasticizer ; Food packaging ; Allyl isothiocyanate ; Extrusion ; Aqueous solution ; Chemistry ; Active packaging ; Polymer ; Organic chemistry ; Chemical engineering ; Food science ; Materials science Nanocomposite Films for Food Packaging ; biodegradable polymer synthesis and properties ; Food composition and properties
Authors: Brecht Berteloot | Inge Nys | Sunqian Liu | Kristiaan Neyts
Source: ACS Applied Optical Materials (article, 2023-10-13)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Two-Dimensional Liquid-Crystal Photoalignment by Multiple Illumination Steps Photoalignment can define the average liquid-crystal (LC) orientation when a photosensitive material is illuminated with linearly polarized light. For azo-based materials, the alignment is perpendicular to the direction of the linear polarization for sufficiently high illumination doses. The defined orientation can be overwritten by a second illumination step with a different polarization. In general, the resulting alignment is a function of the detailed illumination procedure. In this work, a method is presented to model the LC director alignment as a function of an illumination procedure consisting of three steps in which the first and third steps have spatially rotating linear polarization, while the second step uses circularly polarized light. The model is used to simulate the optical transmission between crossed polarizers in order to verify experimental observations of a device with a two-dimensional orientation pattern. Because photoalignment can realize complex alignment patterns with high resolution for diffractive optical components, it is attracting increasing interest in the field of augmented reality displays. Polarizer ; Optics ; Polarization (electrochemistry) ; Linear polarization ; Perpendicular ; Liquid crystal ; Orientation (vector space) ; Materials science ; Liquid-crystal display ; Ray ; Light field ; Circular polarization ; Optoelectronics ; Physics ; Mathematics ; Laser ; Geometry ; Birefringence ; Chemistry Liquid Crystal Research Advancements ; Photonic Crystals and Applications ; Advanced Materials and Mechanics
Authors: Y. Ferro | E.A. Hodille | J. Denis | Zachary A. Piazza | M. Ajmalghan
Source: Nuclear Fusion (article, 2023-01-06)
Field: Materials Science — Materials Chemistry

Hydrogen and oxygen on tungsten (110) surface: adsorption, absorption and desorption investigated by density functional theory Abstract In this work we investigated the adsorption of oxygen and the co-adsorption of oxygen and hydrogen on the (110) surface of tungsten by means of Density Functional calculations. The absorption, recombination and release mechanisms of hydrogen across the (110) surface with oxygen are further established at saturation and above saturation of the surface. It is found that hydrogen and oxygen both adsorb preferentially at three-fold sites. The saturation limit was determined to one monolayer in adsorbate. Oxygen is found to lower the binding energy of hydrogen on the surface and to lower the activation barrier for the recombination of molecular hydrogen. Finally, as on the clean surface, oversaturation in adsorbate is shown to lower both activation barriers for hydrogen absorption and for molecular hydrogen recombination on the (110) surface of tungsten. Hydrogen ; Adsorption ; Tungsten ; Oxygen ; Desorption ; Monolayer ; Density functional theory ; Saturation (graph theory) ; Materials science ; Absorption (acoustics) ; Photochemistry ; Activation energy ; Inorganic chemistry ; Chemistry ; Physical chemistry ; Nanotechnology ; Computational chemistry ; Organic chemistry Hydrogen Storage and Materials ; Advanced Chemical Physics Studies ; Fusion materials and technologies
Authors: Patricia Jovičević-Klug | Michael Rohwerder
Source: Coatings (article, 2023-10-24)
Field: Materials Science — Materials Chemistry

Sustainable New Technology for the Improvement of Metallic Materials for Future Energy Applications The need for a more sustainable and accessible source of energy is increasing as human society advances. The use of different metallic materials and their challenges in current and future energy sectors are the primary focus of the first part of this review. Cryogenic treatment (CT), one of the possible solutions for an environmentally friendly, sustainable, and cost-effective technology for tailoring the properties of these materials, is the focus of second part of the review. CT was found to have great potential for the improvement of the properties of metallic materials and the extension of their service life. The focus of the review is on selected surface properties and corrosion resistance, which are under-researched and have great potential for future research and application of CT in the energy sector. Most research reports that CT improves corrosion resistance by up to 90%. This is based on the unique oxide formation that can provide corrosion protection and extend the life of metallic materials by up to three times. However, more research should be conducted on the surface resistance and corrosion resistance of metallic materials in future studies to provide standards for the application of CT in the energy sector. Corrosion ; Environmentally friendly ; Materials science ; Characterization (materials science) ; Sustainable development ; Nanotechnology ; Metallurgy Metal Alloys Wear and Properties ; Aluminum Alloys Composites Properties ; Advanced materials and composites
Authors: Nanako Tamai | Naoki Ogiwara | Eri Hayashi | Keigo Kamata | Toshiyuki Misawa | Takeru Ito | Tatsuhiro Kojima | Mireia Segado | Enric Petrus | Carles Bó | Sayaka Uchida
Source: Chemical Science (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

A redox-active inorganic crown ether based on a polyoxometalate capsule Cation-uptake has been long researched as an important topic in materials science. Herein we focus on a molecular crystal composed of a charge-neutral polyoxometalate (POM) capsule [Mo<sup>VI</sup><sub>72</sub>Fe<sup>III</sup><sub>30</sub>O<sub>252</sub>(H<sub>2</sub>O)<sub>102</sub>(CH<sub>3</sub>CO<sub>2</sub>)<sub>15</sub>]<sup>3+</sup> encapsulating a Keggin-type phosphododecamolybdate anion [α-PMo<sup>VI</sup><sub>12</sub>O<sub>40</sub>]<sup>3-</sup>. Cation-coupled electron-transfer reaction occurs by treating the molecular crystal in an aqueous solution containing CsCl and ascorbic acid as a reducing reagent. Specifically, multiple Cs<sup>+</sup> ions and electrons are captured in crown-ether-like pores {Mo<sup>VI</sup><sub>3</sub>Fe<sup>III</sup><sub>3</sub>O<sub>6</sub>}, which exist on the surface of the POM capsule, and Mo atoms, respectively. The locations of Cs<sup>+</sup> ions and electrons are revealed by single-crystal X-ray diffraction and density functional theory studies. Highly selective Cs<sup>+</sup> ion uptake is observed from an aqueous solution containing various alkali metal ions. Cs<sup>+</sup> ions can be released from the crown-ether-like pores by the addition of aqueous chlorine as an oxidizing reagent. These results show that the POM capsule functions as an unprecedented "redox-active inorganic crown ether", clearly distinguished from the non-redox-active organic counterpart. Polyoxometalate ; Crown ether ; Redox ; Chemistry ; Capsule ; Crown (dentistry) ; Ether ; Inorganic chemistry ; Polymer chemistry ; Organic chemistry ; Materials science ; Catalysis ; Ion ; Botany Polyoxometalates: Synthesis and Applications ; Chemical Synthesis and Reactions ; Vanadium and Halogenation Chemistry
Authors: Jan Fietzke | Eleni Anagnostou
Source: Geostandards and Geoanalytical Research (article, 2023-05-16)
Field: Chemistry — Inorganic Chemistry

Sources of Inaccuracy in Boron Isotope Measurement Using <scp>LA‐MC‐ICP‐MS</scp> Laser ablation multi‐collector‐inductively coupled plasma‐mass spectrometry (LA‐MC‐ICP‐MS) has become a valuable tool for the in situ measurement of the boron isotope composition of geological samples at high (tens to hundreds of μm) spatial resolution. That said, this application suffers from significant analytical challenges. We focus in this study on the underlying processes of two of the main causes for inaccuracies using this technique. We provide empirical evidence that not only Ca ions (Sadekov et al . 2019, Standish et al . 2019, Evans et al . 2021) but also Ar ions, that are reflected within the flight tube of the mass spectrometer, are the source for previously reported issues with spectral baselines. We also address the impact of plasma conditions on the instrumental mass fractionation as a source for matrix‐ and mass‐load‐related analytical biases. Comparing experimental data with the results of a dedicated release and diffusion model (RDM) we estimate that a close to complete (~ 97%) release of boron from the sample aerosol is needed to allow for consistently accurate LA boron isotope measurement results without the need for corrections. Isotope ; Analytical Chemistry (journal) ; Mass spectrometry ; Boron ; Chemistry ; Isotopes of boron ; Laser ablation ; Inductively coupled plasma mass spectrometry ; Ion ; Fractionation ; Laser ; Physics ; Optics ; Environmental chemistry ; Chromatography ; Nuclear physics Radioactive element chemistry and processing ; Radioactive contamination and transfer ; Isotope Analysis in Ecology
Authors: P. Pareek | Monoj Adhikari | Chandan Dasgupta | Saroj Kumar Nandi
Source: The Journal of Chemical Physics (article, 2023-11-02)
Field: Materials Science — Materials Chemistry

Different glassy characteristics are related to either caging or dynamical heterogeneity Despite the enormous theoretical and application interests, a fundamental understanding of the glassy dynamics remains elusive. The static properties of glassy and ordinary liquids are similar, but their dynamics are dramatically different. What leads to this difference is the central puzzle of the field. Even the primary defining glassy characteristics, their implications, and if they are related to a single mechanism remain unclear. This lack of clarity is a severe hindrance to theoretical progress. Here, we combine analytical arguments and simulations of various systems in different dimensions and address these questions. Our results suggest that the myriad of glassy features are manifestations of two distinct mechanisms. Particle caging controls the mean, and coexisting slow- and fast-moving regions govern the distribution of particle displacements. All the other glassy characteristics are manifestations of these two mechanisms; thus, the Fickian yet non-Gaussian nature of glassy liquids is not surprising. We discover a crossover, from stretched exponential to a power law, in the behavior of the overlap function. This crossover is prominent in simulation data and forms the basis of our analyses. Our results have crucial implications on how the glassy dynamics data are analyzed, challenge some recent suggestions on the mechanisms governing glassy dynamics, and impose strict constraints that a correct theory of glasses must have. Crossover ; Statistical physics ; CLARITY ; Gaussian ; Exponential function ; Function (biology) ; Computer science ; Physics ; Mathematics ; Chemistry ; Artificial intelligence ; Evolutionary biology ; Biology Material Dynamics and Properties ; Theoretical and Computational Physics ; Liquid Crystal Research Advancements
Authors: Saket Thapliyal | Jiahao Cheng | Jason R. Mayeur | Yukinori Yamamoto | Patxi Fernandez-Zelaia | Andrzej Nycz | Michael Kirka
Source: Journal of materials research/Pratt's guide to venture capital sources (article, 2023-08-15)
Field: Materials Science — Metals and Alloys

Outlook on texture evolution in additively manufactured stainless steels: Prospects for hydrogen embrittlement resistance, overview of mechanical, and solidification behavior Abstract Realizing application specific manufacture with fusion-based additive manufacturing (F-BAM) processes requires understanding of the physical phenomena that drive evolution of microstructural attributes, such as texture. Current approaches for understanding texture evolution in F-BAM are majorly considerate of the phenomena occurring only during solidification. This hinders the comprehensive understanding and control of texture during F-BAM. In this perspective article, we discuss several physical phenomena occurring during and after solidification that can determine texture in F-BAM processed stainless steels (SS). A crystal plasticity-coupled hydrogen adsorption-diffusion modeling framework is also leveraged to demonstrate the prospects of grain boundary engineering with F-BAM for enhanced hydrogen embrittlement resistance of SS. Implications of varying thermokinetics in F-BAM for solidification behavior of SS are discussed. Additionally, microstructural attributes that are key to high temperature mechanical performance of SS are highlighted. Considerations as outlined in this perspective article will enable grain boundary engineering and application specific microstructural design of SS with F-BAM. Graphical abstract Materials science ; Embrittlement ; Texture (cosmology) ; Grain boundary ; Metallurgy ; Microstructure ; Hydrogen embrittlement ; Corrosion ; Computer science ; Artificial intelligence Hydrogen embrittlement and corrosion behaviors in metals ; Welding Techniques and Residual Stresses ; High Temperature Alloys and Creep
Authors: Sebin Varghese | Jake D. Mehew | Alexander Block | David Saleta Reig | Paweł Woźniak | Roberta Farris | Zeila Zanolli | Pablo Ordejón | Matthieu J. Verstraete | N.F. van Hulst | Klaas‐Jan Tielrooij
Source: Review of Scientific Instruments (article, 2023-03-01)
Field: Materials Science — Materials Chemistry

A pre-time-zero spatiotemporal microscopy technique for the ultrasensitive determination of the thermal diffusivity of thin films Diffusion is one of the most ubiquitous transport phenomena in nature. Experimentally, it can be tracked by following point spreading in space and time. Here, we introduce a spatiotemporal pump-probe microscopy technique that exploits the residual spatial temperature profile obtained through the transient reflectivity when probe pulses arrive before pump pulses. This corresponds to an effective pump-probe time delay of 13 ns, determined by the repetition rate of our laser system (76 MHz). This pre-time-zero technique enables probing the diffusion of long-lived excitations created by previous pump pulses with nanometer accuracy and is particularly powerful for following in-plane heat diffusion in thin films. The particular advantage of this technique is that it enables quantifying thermal transport without requiring any material input parameters or strong heating. We demonstrate the direct determination of the thermal diffusivities of films with a thickness of around 15 nm, consisting of the layered materials MoSe<sub>2</sub> (0.18 cm<sup>2</sup>/s), WSe<sub>2</sub> (0.20 cm<sup>2</sup>/s), MoS<sub>2</sub> (0.35 cm<sup>2</sup>/s), and WS<sub>2</sub> (0.59 cm<sup>2</sup>/s). This technique paves the way for observing nanoscale thermal transport phenomena and tracking diffusion of a broad range of species. Thermal diffusivity ; Materials science ; Diffusion ; Optics ; Laser ; Thermal ; Microscopy ; Thin film ; Transient (computer programming) ; Optoelectronics ; Nanotechnology ; Physics Thermal properties of materials ; Thermography and Photoacoustic Techniques ; Advanced Thermoelectric Materials and Devices
Authors: Congyu Wang | Mei Zhu | Xuesha Long | Qin Wang | Zhenchao Wang | Guiping Ouyang
Source: International Journal of Molecular Sciences (article, 2023-05-12)
Field: Chemistry — Organic Chemistry

Design, Synthesis and Antitumor Activity of 1H-indazole-3-amine Derivatives A series of indazole derivatives were designed and synthesized by molecular hybridization strategy, and these compounds were evaluated the inhibitory activities against human cancer cell lines of lung (A549), chronic myeloid leukemia (K562), prostate (PC-3), and hepatoma (Hep-G2) by methyl thiazolyl tetrazolium (MTT) colorimetric assay. Among these, compound <b>6o</b> exhibited a promising inhibitory effect against the K562 cell line with the IC<sub>50</sub> (50% inhibition concentration) value of 5.15 µM, and this compound showed great selectivity for normal cell (HEK-293, IC<sub>50</sub> = 33.2 µM). Moreover, compound <b>6o</b> was confirmed to affect apoptosis and cell cycle possibly by inhibiting Bcl2 family members and the p53/MDM2 pathway in a concentration-dependent manner. Overall, this study indicates that compound <b>6o</b> could be a promising scaffold to develop an effective and low-toxic anticancer agent. Indazole ; K562 cells ; Chemistry ; IC50 ; Cell culture ; Apoptosis ; Myeloid leukemia ; Cell growth ; MTT assay ; HEK 293 cells ; Selectivity ; Amine gas treating ; Cell cycle ; Combinatorial chemistry ; Cell ; Stereochemistry ; In vitro ; Biochemistry ; Cancer research ; Biology ; Receptor ; Organic chemistry Synthesis and biological activity ; Click Chemistry and Applications ; Quinazolinone synthesis and applications