jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Kai Bergermann | Carsten Deibel | Roland Herzog | Roderick C. I. MacKenzie | Jan‐Frederik Pietschmann | Martin Stoll
Source: Communications in Computational Physics (article, 2023-06-01)
Field: Materials Science — Materials Chemistry

Preconditioning for a Phase-Field Model with Application to Morphology Evolution in Organic Semiconductors The Cahn-Hilliard equations are a versatile model for describing the evolution of complex morphologies. In this paper we present a computational pipeline for the numerical solution of a ternary phase-field model for describing the nanomorphology of donor-acceptor semiconductor blends used in organic photovoltaic devices. The model consists of two coupled fourth-order partial differential equations that are discretized using a finite element approach. In order to solve the resulting large-scale linear systems efficiently, we propose a preconditioning strategy that is based on efficient approximations of the Schur-complement of a saddle point system. We show that this approach performs robustly with respect to variations in the discretization parameters. Finally, we outline that the computed morphologies can be used for the computation of charge generation, recombination, and transport in organic solar cells. Organic semiconductor ; Field (mathematics) ; Materials science ; Semiconductor ; Phase (matter) ; Morphology (biology) ; Optoelectronics ; Physics ; Geology ; Mathematics ; Quantum mechanics Solidification and crystal growth phenomena
Authors: Jincheng Gao | Li Xu | Jianhui Wei | Yuheng Zhang | Jihui Wang | Anxin Ding
Source: Research Square (preprint, 2023-11-23)
Field: Materials Science — Polymers and Plastics

Hygrothermal behavior of carbon fiber fabric reinforced vinylester resin composite structures Abstract The hygrothermal aging of vinylester resin and its carbon fiber fabric reinforced composite structures are examined here, including moisture absorption and the resulting degradation of mechanical properties. The prepared resin casting and CFRP specimens were immersed into the deionized water and artificial seawater, respectively, at a temperature of 70°C, and weighed regularly along with the observation of surface morphologies using SEM and identification of variations in functional groups using FTIR spectrometer. Meanwhile, the mechanical properties of resin and CFRP were checked periodically. The results from gravimetric analysis show that resin immersed in deionized water behaves in non-Fickian diffusion due to strong hydrolysis, while CFRP obeys approximately the Fickian diffusion because of the embedded carbon fiber inhibiting the hydrolysis. The examination of mechanical properties for CFRP reveals that the interlaminar shear strength is influenced by the moisture absorption, with a maximum reduction of 13.5%. Materials science ; Composite material ; Absorption of water ; Composite number ; Gravimetric analysis ; Fick's laws of diffusion ; Fiber ; Diffusion ; Fourier transform infrared spectroscopy ; Moisture ; Chemical engineering ; Chemistry Natural Fiber Reinforced Composites ; Mechanical Behavior of Composites ; Textile materials and evaluations
Authors: Huimin Cao | Zhenyang Zhou | Cuiping Wang | Hongwen Sun
Source: International Journal of Environmental Research and Public Health (article, 2023-02-18)
Field: Materials Science — Materials Chemistry

Adsorption of Phenanthrene on Multi-Walled Carbon Nanotubes in the Presence of Nonionic Surfactants The bioavailability and mobility of phenanthrene (Phe) adsorbed by multi-walled carbon nanotubes (MWCNTs) may be substantially influenced by nonionic surfactants used both in the synthesis and dispersion of MWCNTs. The adsorption mechanisms of Phe adsorbed onto MWCNTs under the different nonionic surfactants Tween 80 (TW-80) and Triton X-100 (TX-100) in the aqueous phase were investigated in terms of changes in the MWCNTs' compositions and structures. The results showed that TW-80 and TX-100 were easily adsorbed onto MWCNTs. Phe adsorption data onto MWCNTs were better suited to the Langmuir equation than the Freundlich equation. Both TW-80 and TX-100 reduced the adsorption capacity of Phe onto MWCNTs. When TW-80 and TX-100 were added in the adsorption system, the saturated adsorption mass of Phe decreased from 35.97 mg/g to 27.10 and 29.79 mg/g, respectively, which can be attributed to the following three reasons. Firstly, the hydrophobic interactions between MWCNTs and Phe became weakened in the presence of nonionic surfactants. Secondly, the nonionic surfactants covered the adsorption sites of MWCNTs, which caused Phe adsorption to be reduced. Finally, nonionic surfactants can also promote the desorption of Phe from MWCNTs. Adsorption ; Phenanthrene ; Carbon nanotube ; Desorption ; Aqueous solution ; Freundlich equation ; Chemistry ; Chemical engineering ; Langmuir ; Dispersion (optics) ; Organic chemistry Carbon Nanotubes in Composites ; Nanopore and Nanochannel Transport Studies ; Electrochemical Analysis and Applications
Authors: Bakytgul Kussainova | Gaukhar Tazhkenova | И. А. Казаринов | Aisha Nurlybayeva | Anna Lamichova | Л. Кусепова | Togzhan Mashan | Batima Tantybayeva | Bekzat Saurbayeva | Gulnaziya Seitbekova | Dilbar Kulbayeva | Rabiga Kudaibergenova
Source: Coatings (article, 2023-11-20)
Field: Chemistry — Spectroscopy

Comparative Study of the Physico-Chemical Properties of Sorbents Based on Natural Bentonites Modified with Iron (III) and Aluminium (III) Polyhydroxocations A comparative study of the physicochemical properties of natural bentonite clays of Pogodayevo (Republic of Kazakhstan, mod. 1) and Dash-Salakhli (Republic of Azerbaijan, mod. 2) deposits and modification of the bentonite clay with polyhydroxocations of iron (III) and aluminium (III). The amount of bentonite in the concentration of iron (aluminum) was 5 mmol Me3+/g. It was established that the modification of natural bentonites using polyhydroxocations of iron (III) (mod. 1_Fe_5-c, mod. 2_Fe_5-c) and aluminum (III) (mod. 1_Al_5-c, mod. 2_Al_5-c) by the method of “co-precipitation” leads to a change in their chemical composition, structural and sorption properties. The results showed that hydroxy-aluminum cations ([Al3O4(OH)24(H2O)12]7+) and poly-hydroxyl-Fe or polyoxo-Fe were intercalated into clay layers, which led to an increase in the values of d001 and specific surface areas compared to those of the original bentonite, from 37 to 120 m2/g for the Pogodaevo bentonite and from 51 to 172 m2/g respectively, for bentonite from the Dash-Salakhli deposit. It is shown that modified sorbents based on natural bentonite are finely porous objects with a predominance of pores of 1.5–8.0 nm in size. As a result, there is a significant increase in the specific surface area of sorbents. Modification of bentonite with polyhydroxocations of iron (III) and aluminum (III) by the “co-precipitation” method also leads to an increase in the sorption capacity of the sorbents obtained with respect to nickel (II) cations. Modified bentonites were used for the adsorption of Ni (II) ions from the model solution. Ni (II) was absorbed in a neutral pH solution. The study of equilibrium adsorption showed that the data are in good agreement with the Langmuir isotherm model. The maximum adsorption capacity of the Ni (II) obtained from the Langmuir equation was 25.0 mg/g (mod. 1_Al_5-c), 18.2 mg/g (mod. 2_Al_5-c) for Al-bentonite and 16.7 mg/g (mod. 1_Fe_5-c), 10.1 (mod. 2_Fe_5-c) for Fe-bentonite. The kinetics of adsorption is considered. The high content of Al-OH anion exchange centers in them determines the higher sorption activity of Al-modified bentonites. Bentonite ; Sorption ; Aluminium ; Precipitation ; Chemistry ; Specific surface area ; Nuclear chemistry ; Materials science ; Chemical engineering ; Metallurgy ; Adsorption ; Organic chemistry ; Catalysis Adsorption, diffusion, and thermodynamic properties of materials ; Mining and Gasification Technologies ; Clay minerals and soil interactions
Authors: Roberto Costantini | Dario Marchiani | Maria Grazia Betti | Carlo Mariani | Samuel Jeong | Yoshikazu Ito | A. Morgante | Martina Dell’Angela
Source: Condensed Matter (article, 2023-03-27)
Field: Materials Science — Materials Chemistry

Pump-Probe X-ray Photoemission Spectroscopy of Free-Standing Graphane Free-standing nanoporous graphene was hydrogenated at about 60 at.% H uptake, as determined by the emerging of the sp3 bonding component in the C 1s core level investigated by high-resolution X-ray photoelectron spectroscopy (XPS). Fully unsupported graphane was investigated by XPS under optical excitation at 2.4 eV. At a laser fluence of 1.6 mJ/cm2, a partial irreversible dehydrogenation of the graphane was observed, which could be attributed either to the local temperature increase or to a photo-induced softening of the H-to-C stretching mode. The sub-ns dynamics of the energy shift and peak broadening of the C 1s core level revealed two different decay constants: 210 ps and 130 ps, respectively, the former associated with photovoltage dynamics and the latter with thermal heating on a time scale comparable with the synchrotron temporal resolution. X-ray photoelectron spectroscopy ; Materials science ; Photoemission spectroscopy ; Graphane ; Raman spectroscopy ; Analytical Chemistry (journal) ; Spectroscopy ; Synchrotron ; Rydberg formula ; Nanoporous ; Excitation ; Synchrotron radiation ; Atomic physics ; Graphene ; Chemistry ; Nuclear magnetic resonance ; Nanotechnology ; Optics ; Ionization ; Physics Graphene research and applications ; Electron and X-Ray Spectroscopy Techniques ; Diamond and Carbon-based Materials Research
Authors: Geeta Patkare | Muhammed Shafeeq | Arijit Sengupta | Meera Keskar | Rohan Phatak | Shanmugaperumal Kannan
Source: European Journal of Inorganic Chemistry (article, 2023-04-14)
Field: Chemistry — Inorganic Chemistry

Investigation of the Thermal Properties of Alkali Metal Thorium Phosphates and Their Application for the Sorption of Uranyl Ion from Acidic Medium Abstract Thermo physical properties of potassium, rubidium and cesium thorium phosphate compounds were investigated. All compounds were synthesized by conventional solid state method. Formation of orthorhombic AMThP 3 O 10 , tetragonal AM 2 Th(PO 4 ) 2 and monoclinic AMTh 2 (PO 4 ) 3 ; [AM=K, Rb and Cs] was confirmed using Powder X‐ray diffraction (XRD) technique. Structural study of CsThP 3 O 10 was carried out for the first time from Rietveld refinement of XRD data. Thermal stability of all compounds was established using Thermogravimetric analysis (TGA) technique. When heated at 1673 K for 30 h in air, all the compounds decompose to ThO 2 . High temperature X‐ray diffraction (HT‐XRD) data of the compounds, synthesized during present study, were collected in an inert atmosphere from ambient to 973 K and their thermal expansion coefficients were calculated. These compounds show positive thermal expansion up to 973 K. Molar heat capacities for all phosphates were measured between 300–863 K using Differential Scanning Calorimeter. Alkali metal thorium phosphates, AMThP 3 O 10 and AMTh 2 (PO 4 ) 3 , showed efficient uptake of uranyl ion from aqueous acidic medium predominantly following Langmuir isotherm and Webber Morris intra particle diffusion kinetics. Chemistry ; Thermogravimetric analysis ; Uranyl ; Alkali metal ; Rietveld refinement ; Inorganic chemistry ; Thorium ; Orthosilicate ; Nuclear chemistry ; Thermal stability ; Uranium ; Ion ; Crystallography ; Crystal structure Radioactive element chemistry and processing ; Nuclear materials and radiation effects ; Chemical Synthesis and Characterization
Authors: MOHAMAD AZRI SUKIRAN
Source: Journal of Oil Palm Research (article, 2023-03-10)
Field: Chemistry — Analytical Chemistry

THERMAL ANALYSIS AND NON-ISOTHERMAL THERMOGRAVIMETRIC KINETICS ANALYSIS USING COATS-REDFERN METHOD OF A TORREFIED EMPTY FRUIT BUNCHES Thermal and mechanistic behaviours of solid biofuel are essential for commercial exploitation. In this work, the suitability of torrefied EFB as a solid biofuel was evaluated by investigating its physicochemical characteristics, kinetics and reaction mechanism during pyrolysis. The pyrolysis behaviour of raw and torrefied EFB was predicted via thermogravimetric analysis, kinetic parameters via Coats-Redfern three pseudo-components model-fitting method and pyrolysis mechanism via Criado method with Z-master plot. Thermogravimetric analysis ; Isothermal process ; Kinetics ; Bunches ; Materials science ; Thermal analysis ; Thermal ; Chemistry ; Thermodynamics ; Organic chemistry ; Physics ; Optics Spectroscopy and Chemometric Analyses
Authors: Hatice MUTLU | Dilek Kılıç Apar
Source: Gazi Üniversitesi Mühendislik-Mimarlık Fakültesi Dergisi (article, 2023-04-12)
Field: Chemistry — Analytical Chemistry

Aktif kefir biyokütlesi ile Remazol Turuncu RGB boyar maddesinin konvansiyonel ve sonikasyon destekli biyosorpsiyonu Aktif kefir biyokütleleri ile Remazol Turuncu RGB (RO) boyar maddesinin sulu çözeltilerden konvansiyonel ve sonikasyon destekli biyosorpsiyon yöntemleri ile giderimi incelenmiştir. Kefir biyokütlesi SEM, FTIR ve BET analizleri ile karakterize edilmiştir. Biyosorpsiyon deneyleri kesikli olarak gerçekleştirilmiş ve pH, başlangıç boyar madde konsantrasyonu ve sıcaklığın boyar madde giderimi üzerindeki etkileri araştırılmıştır. RO boyar maddesinin gideriminin iki biyosorpsiyon prosesinde de sıcaklığın artması, başlangıç pH değerinin ve başlangıç boyar madde konsantrasyonunun azalması ile arttığı belirlenmiştir. Çalışılan tüm proses koşullarında konvansiyonel biyosorpsiyon yöntemine kıyasla sonikasyon destekli biyosorpsiyon ile daha yüksek boyar madde giderim verimleri elde edilmiş ve biyosorpsiyonun dengeye ulaşma süreleri önemli ölçüde azalmıştır. pH 2 değerinde, 25°C sıcaklık ve 100 mg/L başlangıç boyar madde konsantrasyonunda, konvansiyonel ve sonikasyon destekli biyosorpsiyon işlemleri ile sırası ile % 74,62 ve % 95,18 boyar madde giderimi elde edilmiş ve biosorpsiyonların dengeye sırası ile 210 ve 45 dakikada ulaştığı gözlemlenmiştir. Gerçekleştirilen modelleme çalışmaları sonucunda konvansiyonel biyosorpsiyon prosesinin yalancı-birinci mertebe kinetik modeli ile, sonikasyon destekli biyosorpsiyon prosesinin yalancı-ikinci mertebe kinetik modeli ile, biyosorpsiyon dengesinin ise her iki proses için de Langmuir izoterm modeli ile ifade edilebileceği saptanmıştır. Çalışma sonuçları kefir biyokütlelerinin boyar madde giderimi için iyi bir biosorbent, sonikasyonun canlı organizmalarla biyosorpsiyon proseslerinin iyileştirilmesi için etkili ve yararlı bir yöntem olduğunu göstermiştir. Nuclear chemistry ; Chemistry Dye analysis and toxicity ; Adsorption and biosorption for pollutant removal ; Nanomaterials for catalytic reactions
Authors: Jarosław Dąbek | Richard Gaweł | Michał Pyzalski | Tomasz Brylewski
Source: Crystals (article, 2023-05-24)
Field: Materials Science — Materials Chemistry

Oxidation and Electrical Property Studies on Ferritic Steels as Potential Interconnects in Electrochemical Devices for Energy Conversion This work presents the results of oxidation studies on commercially available Nirosta 4016/1.4016 ferritic steel, which contains 16.3 wt.% chromium, as well as the electrical properties of steel/scale layer systems in order to determine the usefulness of this steel for constructing metallic interconnects in solid oxide fuel cell (SOFC) and solid oxide electrolyzer cell (SOEC) stacks. The E-Brite ferritic steel, consisting of up to 26 wt.% chromium, was chosen as a reference material. High-temperature isothermal oxidation kinetics studies were carried out on both steels at 1073 K for 255, 505, 760 and 1010 h in air atmosphere. These conditions are representative of those present in the cathode compartment of a SOFC and the anode compartment of a SOEC. Area specific resistance (ASR) measurements were performed on steel/scale layer systems, obtained after the previous oxidation of both steels in the above-mentioned conditions, in the air in the temperature range of 573–1073 K using the pseudo-DC four-probe method. On the basis of these studies, complemented by morphology observations, as well as chemical and phase composition analysis of the oxidation products, the usefulness of Nirosta 4016/1.4016 ferritic steel for manufacturing interconnects in energy conversion electrochemical devices operating at 1073 K was confirmed. Materials science ; Oxide ; Metallurgy ; Anode ; Chromium ; Isothermal process ; Cathode ; Electrochemistry ; Solid oxide fuel cell ; Electrode ; Chemistry ; Thermodynamics Advancements in Solid Oxide Fuel Cells ; Fuel Cells and Related Materials ; Electrocatalysts for Energy Conversion
Authors: Marie Gérardin | E. Gilabert | Denis Horlait | M.F. Barthe | G. Carlot
Source: Journal of Nuclear Materials (article, 2023-04-23)
Field: Materials Science — Materials Chemistry

Diffusion of Xe and Kr implanted at low concentrations in UO2 as a function of temperature – An experimental study Uranium dioxide ; Xenon ; Diffusion ; Radiochemistry ; Fission ; Fission products ; Irradiation ; Materials science ; Gaseous diffusion ; Krypton ; Carbon dioxide ; Chemistry ; Uranium ; Nuclear physics ; Thermodynamics ; Neutron ; Metallurgy ; Physical chemistry ; Physics Nuclear Materials and Properties ; Radioactive element chemistry and processing ; Nuclear reactor physics and engineering
Authors: Jue Zeng | Yuqi Huang | Yang Xu | Bingxing Wang | B.X. Wang | Bin Wang
Source: Materials Technology (article, 2023-06-10)
Field: Materials Science — Materials Chemistry

Study on superplastic behaviour of cold rolled Inconel 718 alloy with δ phase dispersion distribution Cold-rolled Inconel 718 with δ phase dispersion distribution was prepared and exhibited excellent superplasticity at 950°C with a strain rate of 6 × 10−4 ~4 × 10−3 s−1. The elongation to failure of 561% was obtained at a strain rate of 1 × 10−3 s−1. Superplastic deformation accelerates the recrystallization of cold-rolled deformed microstructure, thus improving grain uniformity. The dispersed δ phase promotes the nucleation of recrystallized grains and pin grain boundaries to limit grain size. Diffusion-coordinated grain boundary slip is the main deformation mechanism of the alloy sheet during superplastic stretching. The dense dislocations in the deformed grains act as the channel of atomic diffusion in the early deformation stage. Subsequently, the material conversion between grain boundaries promotes atomic diffusion. The present results have certain reference significance for preparing and forming superplastic Inconel 718 alloy. Superplasticity ; Materials science ; Metallurgy ; Nucleation ; Inconel ; Grain boundary ; Recrystallization (geology) ; Dynamic recrystallization ; Alloy ; Grain Boundary Sliding ; Atomic diffusion ; Grain size ; Slip (aerodynamics) ; Microstructure ; Hot working ; Crystallography Microstructure and mechanical properties ; Metallurgy and Material Forming ; Aluminum Alloys Composites Properties
Authors: Shichao Liu | Yuanming Li | Ping Chen | Yi Zhou | Changbing Tang
Source: Frontiers in Materials (article, 2023-01-04)
Field: Materials Science — Materials Chemistry

Effect of residual pore structure on the performance of TRISO particle fuel The thermal-mechanical performance of tri-isotropic (TRISO) particles with residual pores used in light water reactors (LWRs) was investigated. The effect of residual pore structure on the stress distribution of the inner dense pyrolytic carbon (IPyC) layer, SiC layer, and outer dense pyrolytic carbon (OPyC) layer was studied. The dimensional changes and fission gas release of the fuel particle layers were calculated. Residual pores on the SiC layer can affect the stress distribution of the coated layers. The residual pores, especially the tetrahedrons, may be the source of cracks in the SiC layer, which can break or cause the loss of the capacity of the SiC layer. Residual pores have little influence on the stress distribution of the IPyC and OPyC layers. Materials science ; Pyrolytic carbon ; Residual stress ; Layer (electronics) ; Particle (ecology) ; Composite material ; Residual ; Carbon fibers ; Isotropy ; Pyrolysis ; Chemical engineering ; Composite number ; Optics Nuclear Materials and Properties ; Nuclear reactor physics and engineering ; Fusion materials and technologies
Authors: Erick Martínez‐Lorán | Alborz Izadi | Amit Jain | B.W. Spencer | J.A. Boedo | E.M. Hollmann
Source: Journal of Applied Physics (article, 2023-06-23)
Field: Materials Science — Materials Chemistry

Development of pebble-based extruded carbon rods for extreme plasma heat flux environments This work presents first experiments toward the development of continuously renewable (extrudable) pebble-based carbon rods for use as plasma-facing components in extreme steady-state plasma flux environments. The primary envisioned application of this work is a first wall that can survive long-term in future magnetic fusion power reactors while also improving recovery of the reactor fuel (tritium and deuterium atoms). Bench tests applying extreme steady-state front-surface heat loads of up to 50 MW/m2 are presented. Continuous pebble rod front-surface recession and intact pebble recovery are successfully demonstrated, at a rate of order 0.2 cm/s. Numerical simulations of the pebble rod front-surface recession are able to match observations reasonably well, indicating that the recession mechanism can be understood as occurring due to pebble thermal expansion and resulting shock and cracking of the inter-pebble binder. Tests of the pebble rod extrusion demonstrate that friction between the rods and the stainless steel extrusion channel is tolerably low (&amp;lt;50 N for the expected channel length) over a wide range of temperatures. Front-surface outgassing rates below 1000 Torr L/s/m2 are achieved, believed to be sufficiently low for use in magnetic fusion reactors. Initial parametric scans over pebble rod size and binder fraction to vary front-surface recession rates are presented. Pebble ; Materials science ; Fusion power ; Rod ; Tokamak ; Shock (circulatory) ; Nuclear engineering ; Plasma ; Composite material ; Nuclear physics ; Geology Fusion materials and technologies ; Magnetic confinement fusion research ; Laser-Plasma Interactions and Diagnostics