jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Johannes L. Hörmann | Lars Pastewka
Source: The Journal of Chemical Physics (article, 2023-06-28)
Field: Chemistry — Organic Chemistry

Molecular simulations of sliding on SDS surfactant films We use molecular dynamics simulations to study the frictional response of monolayers of the anionic surfactant sodium dodecyl sulfate and hemicylindrical aggregates physisorbed on gold. Our simulations of a sliding spherical asperity reveal the following two friction regimes: at low loads, the films show Amonton's friction with a friction force that rises linearly with normal load, and at high loads, the friction force is independent of the load as long as no direct solid-solid contact occurs. The transition between these two regimes happens when a single molecular layer is confined in the gap between the sliding bodies. The friction force at high loads on a monolayer rises monotonically with film density and drops slightly with the transition to hemicylindrical aggregates. This monotonous increase of friction force is compatible with a traditional plowing model of sliding friction. At low loads, the friction coefficient reaches a minimum at the intermediate surface concentrations. We attribute this behavior to a competition between adhesive forces, repulsion of the compressed film, and the onset of plowing. Asperity (geotechnical engineering) ; Monolayer ; Materials science ; Pulmonary surfactant ; Composite material ; Mechanics ; Nanotechnology ; Thermodynamics ; Physics Surfactants and Colloidal Systems ; Force Microscopy Techniques and Applications ; Polymer Surface Interaction Studies
Authors: Egert Möller | Rasmus Palm | Kenneth Tuul | Meelis Härmas | Miriam Koppel | Jaan Aruväli | Marian Külaviir | Enn Lust
Source: Nanomaterials (article, 2023-10-31)
Field: Materials Science — Materials Chemistry

Peat-Derived ZnCl2-Activated Ultramicroporous Carbon Materials for Hydrogen Adsorption Highly microporous adsorbents have been under considerable scrutiny for efficient adsorptive storage of H<sub>2</sub>. Of specific interest are sustainable, chemically activated, microporous carbon adsorbents, especially from renewable and organic precursor materials. In this article, six peat-derived microporous carbon materials were synthesized by chemical activation with ZnCl<sub>2</sub>. N<sub>2</sub> and CO<sub>2</sub> gas adsorption data were measured and simultaneously fitted with the 2D-NLDFT-HS model. Thus, based on the obtained results, the use of a low ratio of ZnCl<sub>2</sub> for chemical activation of peat-derived carbon yields highly ultramicroporous carbons which are able to adsorb up to 83% of the maximal adsorbed amount of adsorbed H<sub>2</sub> already at 1 bar at 77 K. This is accompanied by the high ratio of micropores, 99%, even at high specific surface area of 1260 m<sup>2</sup> g<sup>-1</sup>, exhibited by the peat-derived carbon activated at 973 K using a 1:2 ZnCl<sub>2</sub> to peat mass ratio. These results show the potential of using low concentrations of ZnCl<sub>2</sub> as an activating agent to synthesize highly ultramicroporous carbon materials with suitable pore characteristics for the efficient low-pressure adsorption of H<sub>2</sub>. Microporous material ; Adsorption ; Activated carbon ; Carbon fibers ; Peat ; Chemical engineering ; Materials science ; Chemistry ; Inorganic chemistry ; Organic chemistry ; Composite material ; Composite number Hydrogen Storage and Materials ; Carbon Dioxide Capture Technologies ; Supercapacitor Materials and Fabrication
Authors: Jung‐Chang Kung | Tsung-Ying Yang | Chun‐Cheng Hung | Chi‐Jen Shih
Source: Journal of Dental Sciences (article, 2023-10-25)
Field: Materials Science — Materials Chemistry

Silica-based silver nanocomposite 80S/Ag as Aggregatibacter actinomycetemcomitans inhibitor and its in vitro bioactivity Our results indicate that 80S/Ag possesses remarkable antibacterial properties, hydroxyapatite formation, and increased pH values after immersion in simulated body fluid, supporting the potential therapeutic application of 80S/Ag for treating periodontal disease. Aggregatibacter actinomycetemcomitans ; In vitro ; Nanocomposite ; Microbiology ; Chemistry ; Materials science ; Medicine ; Dentistry ; Composite material ; Biology ; Biochemistry ; Periodontitis ; Porphyromonas gingivalis Advanced Nanomaterials in Catalysis ; Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics
Authors: R. D. Karelin | В. С. Комаров | V. V. Cherkasov | V. S. Yusupov | С. Д. Прокошкин | В. А. Андреев
Source: Materials (article, 2023-01-09)
Field: Materials Science — Materials Chemistry

Production, Mechanical and Functional Properties of Long-Length TiNiHf Rods with High-Temperature Shape Memory Effect In the present work, the possibility of manufacturing long-length TiNiHf rods with a lowered Hf content and a high-temperature shape memory effect in the range of 120-160 °C was studied. Initial ingots with 1.5, 3.0 and 5.0 at.% Hf were obtained by electron beam melting in a copper water-cooled stream-type mold. The obtained ingots were rotary forged at the temperature of 950 °C, with the relative strain from 5 to 10% per one pass. The obtained results revealed that the ingots with 3.0 and 5.0 at.% Hf demonstrated insufficient technological plasticity, presumably because of the excess precipitation of (Ti,Hf)<sub>2</sub>Ni-type particles. The premature destruction of ingots during the deformation process does not allow obtaining high-quality long-length rods. A long-length rod with a diameter of 3.5 mm and a length of 870 mm was produced by rotary forging from the ingot with 1.5 at.% Hf. The obtained TiNiHf rod had relatively high values of mechanical properties (a dislocation yield stress σ<sub>y</sub> of 800 MPa, ultimate tensile strength σ<sub>B</sub> of 1000 MPa, and elongation to fracture δ of 24%), functional properties (a completely recoverable strain of 5%), and a required finishing temperature of shape recovery of 125 °C in the as-forged state and of 155 °C after post-deformation annealing at 550 °C for 2 h. Materials science ; Ingot ; Rod ; Ultimate tensile strength ; Forging ; Elongation ; Plasticity ; Composite material ; Annealing (glass) ; Mold ; Metallurgy ; Deformation (meteorology) Shape Memory Alloy Transformations ; Titanium Alloys Microstructure and Properties ; Metal and Thin Film Mechanics
Authors: Yue Liu | Ying Liu | Michael G. B. Drew
Source: Research Square (preprint, 2023-11-02)
Field: Materials Science — Electronic, Optical and Magnetic Materials

The wave mechanics for microwave absorption film-Part 3: Film with multilayers Microwave ; Void (composites) ; Materials science ; Absorption (acoustics) ; Wavelength ; Engineering physics ; Layer (electronics) ; Thin film ; Optoelectronics ; Optics ; Nanotechnology ; Composite material ; Computer science ; Physics ; Telecommunications Electromagnetic wave absorption materials ; Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies
Authors: Shuhan Guo
Source: Journal of Applied Mathematics and Physics (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

An Overview of NV Centers This paper is a literature review on the operating theory of NV centers and its applications. Extensive material online had been reviewed to provide a comprehensive explanation of NV centers in this literature review. Computer science Diamond and Carbon-based Materials Research ; Quantum and electron transport phenomena ; Radiation Effects in Electronics
Authors: Adeline Garcia | C. Serra | Quentin Blancart Remaury | A. D. Garcia | Michel Righezza | Cornelia Meinert | Pauline Poinot | Grégoire Danger
Source: Journal of Chromatography A (article, 2023-06-03)
Field: Chemistry — Spectroscopy

Gas chromatography coupled-to Fourier transform orbitrap mass spectrometer for enantioselective amino acid analyses: Application to pre-cometary organic analog Orbitrap ; Chemistry ; Mass spectrometry ; Chromatography ; Electron ionization ; Gas chromatography ; Resolution (logic) ; Chemical ionization ; Gas chromatography–mass spectrometry ; Analytical Chemistry (journal) ; Ionization ; Organic chemistry ; Ion Mass Spectrometry Techniques and Applications ; Astro and Planetary Science ; Analytical Chemistry and Chromatography
Authors: Jie Hu | Yujie Chen | Wenting Zhang | Ziyi Tang | Lan Xiang | Qinrong Deng | Hengyu Cui | Ling Li | Yijia Huang
Source: Photonics (article, 2023-03-22)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Single-Layered Phase-Change Metasurfaces Achieving Polarization- and Crystallinity-Dependent Wavefront Manipulation As a promising platform for versatile electromagnetic (EM) manipulations, metasurfaces have drawn wide interest in recent years due to their unique EM properties and small footprints. However, although great efforts have been made to achieve multifunctionalities, the design of tunable metasurfaces with high compactness is still challenging. Here, a simple yet powerful design methodology for single-layered reconfigurable metasurfaces composed of nonvolatile phase-change material Ge2Sb2Se4Te1 (GSST) is proposed with average working amplitudes of 72.6% and 53% at different crystallization levels. The proposed metasurfaces could not only enable independent phase control at different crystallization levels but also introduced another polarization degree of freedom. As a proof of concept, we numerically demonstrate three kinds of metadevices in the infrared region achieving a multi-focus metalens with tunable foci, multistate vortex beam generator with adjustable topological charges and multi-channel meta-hologram with three independent information channels. It is believed that these multifunctional metasurfaces with both tunability and compactness are promising for various applications including information encryption, chiroptical spectroscopy, chiral imaging and wireless communication. Holography ; Wavefront ; Polarization (electrochemistry) ; Materials science ; Proof of concept ; Reconfigurability ; Metamaterial ; Focus (optics) ; Optoelectronics ; Optics ; Computer science ; Physics ; Telecommunications Metamaterials and Metasurfaces Applications ; Orbital Angular Momentum in Optics ; Advanced Antenna and Metasurface Technologies
Authors: Aleksandra Szaja | Agnieszka Montusiewicz | Magdalena Lebiocka | Jan Skrzypiec
Source: Advances in Science and Technology – Research Journal (article, 2023-11-20)
Field: Materials Science — Materials Chemistry

An Application of Orifice Hydrodynamic Cavitation Reactor for Tertiary Treatment of Wastewater Treatment Plant Effluents In this paper, a multi-orifice hydrodynamic cavitator (HC) has been applied as an effective device for water reclamation. Municipal wastewater after mechanical and biological treatment has been applied as a medium. The effectiveness of using this device has been evaluated on the basis on the microbiological indicators. Moreover, optimization of operating parameters was evaluated. Two experiments with different inlet pressure of 0.4 and 0.6 MPa were performed. The samples for analyses were taken at the following time intervals: 0, 15, 30, 60 and 90 min. The application of HC reactor provided the effective destruction of microorganisms, thus allowing for subsequent use of reclaimed water. With regard to Escherichia coli and Coliform bacteria destruction, the longest time of 90 min and higher pressure of 0.6 MPa might be considered as the most advantageous conditions to perform cavitation. In both cases, the microbes were deactivated in over 50%. In the case of Enterococci, Pseudomonas aeruginosa and colony count, more beneficial results were found at lower pressure of 0.4 MPa and 90 min. Therein, the high level of microorganisms destruction was achieved varied between 81 and 92%. The applied HC allowed for selecting optimal operating parameters and process control through the application of gauge system. Effluent ; Cavitation ; Sewage treatment ; Wastewater ; Waste management ; Body orifice ; Environmental science ; Environmental engineering ; Materials science ; Engineering ; Mechanics ; Mechanical engineering ; Physics Ultrasound and Cavitation Phenomena ; Environmental Science and Water Management ; Constructed Wetlands for Wastewater Treatment
Authors: Mikita Marus | Yauhen Mukha | Him-Ting Wong | Tak-Lam Chan | A. Smirnov | Aliaksandr Hubarevich | Haibo Hu
Source: Nanomaterials (article, 2023-09-26)
Field: Materials Science — Materials Chemistry

Tsuchime-like Aluminum Film to Enhance Absorption in Ultra-Thin Photovoltaic Cells Ultra-thin solar cells enable materials to be saved, reduce deposition time, and promote carrier collection from materials with short diffusion lengths. However, light absorption efficiency in ultra-thin solar panels remains a limiting factor. Most methods to increase light absorption in ultra-thin solar cells are either technically challenging or costly, given the thinness of the functional layers involved. We propose a cost-efficient and lithography-free solution to enhance light absorption in ultra-thin solar cells-a Tsuchime-like self-forming nanocrater (T-NC) aluminum (Al) film. T-NC Al film can be produced by the electrochemical anodization of Al, followed by etching the nanoporous alumina. Theoretical studies show that T-NC film can increase the average absorbance by 80.3%, depending on the active layer's thickness. The wavelength range of increased absorption varies with the active layer thickness, with the peak of absolute absorbance increase moving from 620 nm to 950 nm as the active layer thickness increases from 500 nm to 10 µm. We have also shown that the absorbance increase is retained regardless of the active layer material. Therefore, T-NC Al film significantly boosts absorbance in ultra-thin solar cells without requiring expensive lithography, and regardless of the active layer material. Absorbance ; Materials science ; Nanoporous ; Thin film ; Optoelectronics ; Absorption (acoustics) ; Layer (electronics) ; Active layer ; Photovoltaic system ; Nanotechnology ; Optics ; Composite material ; Thin-film transistor Anodic Oxide Films and Nanostructures ; Nanowire Synthesis and Applications ; Silicon Nanostructures and Photoluminescence
Authors: Marc Túnica | Paolo Sebastiano Floris | Pol Torres | Riccardo Rurali
Source: Physical Chemistry Chemical Physics (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Effects of vacancies on the thermal conductivity of Si nanowires Point defects can be used to tailor the properties of semiconductors, but can also have undesired effects on electronic and thermal transport, particularly in ultrascaled nanostructures, such as nanowires. Here we use all-atom molecular dynamics to study the effect that different concentrations and spatial distributions of vacancies have on the thermal conductivity of Si nanowires, overcoming the limitations of previous studies. Although vacancies are not as effective as the nanovoids found in <i>e.g.</i> porous Si, they can still reduce the thermal conductivity in ultrathin Si nanowires by more than a factor of two, when found in concentrations smaller than 1%. We also present arguments against the so-called self-purification mechanism, which is sometimes suggested to take place and proposes that vacancies have no influence on transport phenomena in nanowires. Nanowire ; Thermal conductivity ; Vacancy defect ; Materials science ; Degrees of freedom (physics and chemistry) ; Thermal ; Conductivity ; Condensed matter physics ; Chemical physics ; Nanotechnology ; Thermodynamics ; Chemistry ; Physical chemistry ; Physics ; Composite material Thermal properties of materials ; Nanowire Synthesis and Applications ; Advancements in Semiconductor Devices and Circuit Design
Authors: Kübra Kaygisiz | Lena Rauch‐Wirth | Arghya Dutta | Xiaoqing Yu | Yuki Nagata | Tristan Bereau | Jan Münch | Christopher V. Synatschke | Tanja Weil
Source: ChemRxiv (preprint, 2023-02-13)
Field: Materials Science — Biomaterials

Data-Mining Unveils Structure-Property-Activity Correlation of Viral Infectivity Enhancing Self-Assembling Peptides Gene therapy via retroviral vectors holds great promise for treating a variety of serious diseases. It requires the use of additives to boost infectivity. Amyloid-like peptide nanofibers (PNFs) were shown to efficiently enhance retroviral gene transfer. However, the underlying mode of action of these peptides remains largely unknown. This data-mining study elucidates the multi-scale structure-property-activity relationship of transduction enhancing peptides for retroviral gene transfer. In contrast to previous reports, we find that not the amyloid fibrils themselves, but rather m-sized -sheet rich aggregates enhance infectivity. Specifically, microscopic aggregation of -sheet rich amyloid structures with a hydrophobic surface pattern and positive surface charge were identified as key material properties. We validate the reliability of the amphiphilic sequence pattern and the general applicability of the key properties by rationally creating new active sequences and identifying short amyloidal peptides from various pathogenic and functional origin. Data-mining - even for small datasets - enables the development of new efficient retroviral transduction enhancers and provides important insights into the diverse bioactivity of the functional material class of amyloids. Enhancer ; Transduction (biophysics) ; Infectivity ; Computational biology ; Peptide ; Amyloid (mycology) ; Gene ; Amphiphile ; Amyloid fibril ; Mode of action ; Gene transfer ; Chemistry ; Biology ; Cell biology ; Biophysics ; Biochemistry ; Gene expression ; Genetics ; Amyloid β ; Virus ; Disease ; Medicine Supramolecular Self-Assembly in Materials ; Advanced biosensing and bioanalysis techniques ; RNA Interference and Gene Delivery
Authors: Сеиткерим Бимурзаев | N. U. Aldiyarov | Yerzhigitov Yerkin | Akmaral Tlenshiyeva | Ruslan Kassym
Source: Eastern-European Journal of Enterprise Technologies (article, 2023-12-28)
Field: Chemistry — Spectroscopy

Improving the resolution and sensitivity of an orthogonal time-of-flight mass spectrometer with orthogonal ion injection The theoretical possibilities of increasing the resolution and sensitivity of a time-of-flight mass spectrometer with orthogonal ion injection are considered. The effects are achieved by using inhomogeneous electrostatic fields of special configurations both in the accelerating and focusing parts of the device – a cylindrical immersion objective and a transaxial mirror, respectively. It is shown that the use of an inhomogeneous cylindrical field of a special configuration as an ion accelerator opens up the possibility of a multiple reduction in the energy spread of ions in injected ion packets, associated with the so-called "turnaround time" and, therefore, a significant (two or more times) increase in the limiting resolution of the mass spectrometer. The use of a transaxial electrostatic mirror as a time-of-flight mass analyzer makes it possible to significantly increase the sensitivity of the mass-spectrometer due to the implementation of triple space-time-of-flight focusing of ion packets. Key features include reduced ion energy spread, increased maximum resolution, and improved sensitivity due to triple focusing in space and time of flight. This research lays the foundation for expanding the capabilities of time-of-flight mass spectrometry, providing a more efficient and powerful tool for a wide range of scientific and industrial applications. The effects are achieved by using inhomogeneous electrostatic fields of a special configuration in both the accelerating and focusing parts of the device – a cylindrical immersion lens and a transaxial mirror, respectively. Numerical calculations of the system – a four-electrode cylindrical immersion lens in combination with a three-electrode transaxial mirror – are presented, which confirm the conclusions of the theory Time of flight ; Mass spectrometry ; Spectrometer ; Physics ; Ion ; Electrostatic lens ; Optics ; Resolution (logic) ; Lens (geology) ; Sensitivity (control systems) ; Computer science ; Electronic engineering ; Beam (structure) ; Engineering Mass Spectrometry Techniques and Applications ; Analytical chemistry methods development ; Pesticide Residue Analysis and Safety
Authors: T Hamid | N Shoaib | P J A Siddiqui
Source: Indian Journal of Geo-Marine Sciences (article, 2023-01-01)
Field: Materials Science — Biomaterials

Seasonal variation of diatom biodiversity with relation to environmental factors in Northern Arabian Sea Diatoms are planktonic, microscopic and ubiquitous in distribution. In this study, the samples were collected in four seasons from two sites of the Northern Arabian Sea (Gadani shipbreaking area of the Baluchistan coast and Sandspit, Sind coast of Pakistan) for a period of one year. The seasonal distribution of diatom and variations in physico-chemical characteristics of seawater were examined from samples collected on board using Niskin bottles. Eighty five species of diatoms (pennate = 40; centric = 45) were recorded along the Gadani shipbreaking area of the Baluchistan coast of Pakistan. Similarly, from Sandspit, Sind coast of Pakistan seventy four species of diatoms (pennate = 35; centric = 39) were recorded. In Gadani, the highest number of species was recorded in North-East Monsoon (NEM), while in Sandspit, it was recorded in the South-West Monsoon (SWM). The dominant species of pennate diatoms such as Navicula, Nitzschia and Pseudonitzchia were similar in abundance at both the sites, while the dominant centric diatoms were diversified in both coastal sites. The present study indicates that the environmental factors such as temperature, dissolve oxygen, salinity, pH, nitrate, nitrite, phosphate, ammonia, and chlorophyll-a influences the diatom diversity and abundance, and any significant changes in the diversity of phytoplankton species indicate deterioration of the marine ecosystem. Navicula ; Diatom ; Nitzschia ; Abundance (ecology) ; Salinity ; Phytoplankton ; Oceanography ; Plankton ; Ecology ; Biology ; Chlorophyll a ; Species diversity ; Biodiversity ; Botany ; Nutrient ; Geology Diatoms and Algae Research