jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Abramov, I. I. | Labunov, V. | Kalameitsava, N. | Romanova, I. | Shcherbakova, I.
Source: Репозиторий БГУИР (BSUIR Repository) (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Models of nanoelectronic devices based on graphene and other 2D-materials of system NANODEV Graphene and 2D-materials have some unique properties, therefore development of different devices based on these materials are attract the attention of researchers. In the paper models of different nanoelectronic devices, namely: quantum drift-diffusion model of field-effect transistor based on bilayer graphene, model of resonant tunneling structures based on 2D-materials with the vertical transport, and model of resonant tunneling diodes (RTDs) based on GaN/AlGaN with vertical transport are considered. The models are needed in order to develop new devices. With the using of the models the IV- characteristics are calculated. Quantum tunnelling ; Bilayer graphene ; Nanoelectronics ; Diode ; Transistor ; Resonant-tunneling diode ; Graphene ; Graphene nanoribbons Graphene research and applications ; Advanced Materials and Semiconductor Technologies ; 2D Materials and Applications
Authors: W. M. Youssef | M. M. El-Maadawy | A.M. Masoud | Islam G. Alhindawy | A. E. M. Hussein
Source: Research Square (preprint, 2023-11-02)
Field: Chemistry — Inorganic Chemistry

Uranium capture from aqueous solution using Palm-waste based activated carbon: sorption kinetics and equilibrium Abstract In this research, we examined the effectiveness of adsorbents derived from commercially available palm kernel shell bio-char (PBC), as well as palm shell carbon that was activated through treatment with H 2 SO 4 (PBC-SA) and ZnCl 2 (PBC-Zn). Our primary objective was to enhance the adsorption capabilities of carbon materials and develop efficient sorbents for the removal of uranium ions from aqueous solutions. To gain insight into the characteristics of these materials, we employed various analytical techniques, including SEM, EXD, BET, FTIR, and Zeta potential. The optimization of the adsorption process involved the careful consideration of key parameters such as pH, contact time, adsorbent dosage, and initial metal ion concentration. Under specific conditions, including a pH level of 4.5, a contact time of 60 minutes, an adsorbent dosage of 10.0 g/L, and an initial metal concentration of 50 mg/L, the adsorbent materials PBC, PBC-SA, and PBC-Zn demonstrated uranium ion sorption capacities of 9.89 mg/g, 16.81 mg/g, and 21.93 mg/g, respectively. The kinetics of the adsorption process were analyzed using three models: the pseudo first-order model, the pseudo second-order model, and the intraparticle diffusion model. Our findings indicated that the pseudo second-order kinetics model provided the most suitable description of the uranium adsorption onto the prepared materials. Furthermore, the adsorption isotherm data were consistent with the Langmuir model, suggesting that the adsorption of uranium ions onto all materials followed a monolayer adsorption mechanism. Lastly, thermodynamic analysis revealed that the adsorption process was spontaneous and exothermic in nature. Adsorption ; Uranium ; Aqueous solution ; Palm kernel ; Langmuir adsorption model ; Sorption ; Activated carbon ; Chemistry ; Kinetics ; Metal ions in aqueous solution ; Biochar ; Monolayer ; Langmuir ; Chemical engineering ; Materials science ; Nuclear chemistry ; Inorganic chemistry ; Metal ; Organic chemistry ; Pyrolysis ; Metallurgy Radioactive element chemistry and processing ; Extraction and Separation Processes ; Radioactivity and Radon Measurements
Authors: Priya Kumari | Prof. Masood Alam
Source: Journal of Advanced Scientific Research (article, 2023-05-02)
Field: Chemistry — Organic Chemistry

Synthesis of Fe3O4-Ag core shell nanoparticles using Cinnamomum verum bark extract and removal of methyl orange from aqueous media Green synthesis of Fe3O4-Ag core shell nanoparticles (CSNPs) was performed using Cinnamomum verum bark extract (CVBE) as the green solvent, reducing agent and capping agent. Aqueous solutions of AgNO3, FeCl3.6H20 and CH3COONa were used for the synthesis. The first formation of Fe3O4-Ag CSNPs was observed within 10 minutes of the reaction time. The result recorded from UV-Vis spectroscopy, Fourier Transform infrared spectroscopy (FTIR) and Energy dispersive spectroscopy (EDS) favours the biosynthesis and characterization of Fe3O4-Ag CSNPs. Scanning electron microscopy (SEM) reveals that the shape is nearly spherical and Transmission electron microscopy (TEM) confirms the shape as spherical and minimum size achieved is 19 nm. The capability of synthesised Fe3O4-Ag CSNPs for adsorption of methyl orange (MO) was tested in batches. It was observed that the process is pH dependent with maximum adsorption occurring at pH 6. The adsorption equilibrium was achieved after 120 min of contact time. The data observed was fitted one by one to three different isotherm models, viz., Langmuir, Freundlich and Temkin isotherm model to find the mode of adsorption. The process was best described by Langmuir isotherm. The adsorption kinetics was further analysed by using the pseudo-first-order, pseudo-second-order and the Weber-Morris diffusion model on adsorption data. The kinetic data of this adsorption obeyed pseudo-second-order rate equation. Freundlich equation ; Adsorption ; Methyl orange ; Aqueous solution ; Langmuir adsorption model ; Chemistry ; Fourier transform infrared spectroscopy ; Langmuir ; Nuclear chemistry ; Scanning electron microscope ; Analytical Chemistry (journal) ; Spectroscopy ; Chemical engineering ; Materials science ; Chromatography ; Organic chemistry ; Composite material Nanomaterials for catalytic reactions
Authors: Bo Chen | Sen Ma | Sachin Kumar | Zhitong Yao | Wanqi Feng | Jianbo Zhao | Xu Zhang | Di Cai | Hui Cao | Ian Watson
Source: SSRN Electronic Journal (preprint, 2023-01-01)
Field: Materials Science — Polymers and Plastics

Pyrolysis Behaviour and Kinetic Analysis of Waste Polylactic Acid Composite Reinforced with Reed Straw Processing Residue Polylactic acid ; Pyrolysis ; Residue (chemistry) ; Straw ; Composite number ; Waste management ; Kinetic energy ; Pulp and paper industry ; Rice straw ; Materials science ; Chemistry ; Composite material ; Organic chemistry ; Engineering ; Polymer ; Physics Natural Fiber Reinforced Composites ; biodegradable polymer synthesis and properties ; Polymer Nanocomposites and Properties
Authors: Yi Shen | Jiaxin Wu | Chao Zhu | Jingkai Zhao | Qile Fang | Yong Zheng | Calum T. J. Ferguson | Shuang Song
Source: SSRN Electronic Journal (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Bifunctional Covalent Triazine Frameworks Based on Ti-On Bonds for Micropollutants Removal: Effects of 3d Extended Structure and Electron Transport Bridges Bifunctional ; Covalent bond ; Triazine ; Electron ; Chemistry ; Combinatorial chemistry ; Catalysis ; Materials science ; Chemical engineering ; Polymer chemistry ; Organic chemistry ; Engineering ; Physics Covalent Organic Framework Applications ; Advanced Photocatalysis Techniques
Authors: Hans-Peter Ebert | J. Manara | Gudrun Reichenauer
Source: Research Square (preprint, 2023-05-23)
Field: Chemistry — Spectroscopy

Limits of Thermal Insulations – Heat Transfer within Evacuated Porous High-Performance Insulations Abstract High-performance thermal insulations (HPI) have outstanding thermal properties to minimize heat transfer for a specific application. The term "high performance" is a relative rating: whether an insulating property, i.e. the thermal conductivity or thermal transmittance, is significantly lower than those of conventional insulating materials or systems depends on the use case and the related conditions. Applications fields for thermal insulations are the energy, building, industry and transport sector, but also the space and aviation industry. The total effective thermal conductivity of evacuated HPI depends on the contributions of the heat transfer via the solid skeleton of the porous insulation material and the radiative heat exchange. For a given operating temperature, the effective thermal conductivity yields a minimum depending on the density and the infrared-optically extinction properties of the insulation material. Examples for HPI with outstanding low thermal conductivity values will be presented and compared with the theoretical predictions based on a percolation model for the solid thermal conductivity of the skeleton and on a diffusion model for the radiative heat transfer. Thermal conductivity ; Materials science ; Heat transfer ; Thermal insulation ; Thermal diffusivity ; Thermal transmittance ; Thermal bridge ; Radiative transfer ; Composite material ; Thermal ; Thermal effusivity ; Heat transfer coefficient ; Thermodynamics ; Thermal resistance ; Thermal contact conductance ; Optics ; Physics Aerogels and thermal insulation ; Radiative Heat Transfer Studies ; Gas Dynamics and Kinetic Theory
Authors: Jiadong Dan | Moaz Waqar | Stephen J. Pennycook | N. Duane Loh
Source: Microscopy and Microanalysis (article, 2023-07-22)
Field: Materials Science — Materials Chemistry

Exploring the Emergence of Complex Grain Boundary Structures via Hybrid Probabilistic Generative Model Journal Article Exploring the Emergence of Complex Grain Boundary Structures via Hybrid Probabilistic Generative Model Get access Jiadong Dan, Jiadong Dan NUS Centre for Bioimaging Sciences, National University of Singapore, SingaporeDept. of Biological Science, National University of Singapore, Singapore Corresponding author: jiadong.dan@u.nus.edu. Search for other works by this author on: Oxford Academic Google Scholar Moaz Waqar, Moaz Waqar Irvine Materials Research Institute (IMRI), University of California, Irvine, CA, United States Search for other works by this author on: Oxford Academic Google Scholar Stephen J Pennycook, Stephen J Pennycook Dept. of Materials Science and Engineering, University of Tennessee, Knoxville, TN, United StatesSchool of Physical Sciences, University of Chinese Academy of Sciences, Beijing, China Search for other works by this author on: Oxford Academic Google Scholar N Duane Loh N Duane Loh NUS Centre for Bioimaging Sciences, National University of Singapore, SingaporeDept. of Biological Science, National University of Singapore, SingaporeDept. of Physics, National University of Singapore, Singapore Search for other works by this author on: Oxford Academic Google Scholar Microscopy and Microanalysis, Volume 29, Issue Supplement_1, 1 August 2023, Page 1894, https://doi.org/10.1093/micmic/ozad067.977 Published: 22 July 2023 Generative grammar ; Probabilistic logic ; Generative model ; Grain boundary ; Boundary (topology) ; Materials science ; Computer science ; Artificial intelligence ; Mathematics ; Composite material ; Mathematical analysis Machine Learning in Materials Science ; Domain Adaptation and Few-Shot Learning ; Ferroelectric and Negative Capacitance Devices
Authors: S. V. Bobyr
Source: Juniper Online Journal Material Science (article, 2023-06-21)
Field: Materials Science — Materials Chemistry

Theoretical Methods of Hydrogen Diffusion Calculation in Metals Review In the review discuss some theoretical methods of hydrogen diffusion calculation in metals. True values of the energy barrier for hydrogen diffusion can be calculated from first principles. The transition from the theoretical values of the energy barrier to the model values of the activation energy is associated with considering additional influencing factors, primarily physical parameters – zero-point energy, decay of local deformation near the hydrogen atom, temperature-dependent potentials, etc. The presentation of the results is greatly influenced by the parameters of the diffusion models used for calculations - the Arrhenius equation, the Einstein formula of molecular dynamics, the Kerr diffusion equation, the operator expression of quantum statistical mechanics, and diffusion equation of statistical thermodynamics. The statistical model of H diffusion in FCC metals at a high temperature makes it possible to explain the high values of the pre-exponential factor of H diffusion coefficients. The results of many works show that quantum effects play a decisive role in the H diffusion in metals at low temperatures. Further development of quantum- mechanical theories of diffusion will allow for consideration of the influence of these factors. Diffusion ; Arrhenius equation ; Thermodynamics ; Hydrogen ; Activation energy ; Diffusion equation ; Effective diffusion coefficient ; Hydrogen atom ; Einstein ; Chemistry ; Statistical physics ; Physics ; Quantum mechanics ; Physical chemistry Material Properties and Failure Mechanisms ; Nuclear Materials and Properties ; Thermodynamic and Structural Properties of Metals and Alloys
Authors: Zakir Hossine | Afia Farzana | Md. Abdur Rafe | Md. Kamrujjaman
Source: Zenodo (CERN European Organization for Nuclear Research) (article, 2023-02-08)
Field: Materials Science — Materials Chemistry

Gierer-Meinhardt nonlinear system for pattern formation: An analytical and computational approach In the universe, an infinite number of patterns are visible, which is the premier beauty of nature. Mathematical modeling is a powerful tool to decorate the patterns in scientific computation. This paper studied the Gierer-Meinhardt reaction-diffusion model of pattern formation to visualize a class of patterns for different animals and plants. It is also noted that many biological nd chemical phenomena can be explained using the Gierer-Meinhardt model. We have analyzed the linear stability<br> to get the stability and instability conditions of a system of reaction-diffusion equations with diffusion and in the absence of diffusion. Finally, as an application, a series of different types of patterns are presented using numerical simulation of the model. © International Journal of Ground Sediment &amp; Water, © Sun Jichao, The new website is http://ijgsw.net/ Journal old website: http://ijgsw.comze.com/ is no longer used. Nonlinear system ; Pattern formation ; Biological system ; Mathematics ; Applied mathematics ; Computer science ; Statistical physics ; Physics ; Biology Solidification and crystal growth phenomena
Authors: Dimos Poulikakos | Hyunchul Park | Cheuk Wing Edmond Lam | Iwan Haechler | Thomas M. Schutzius
Source: Research Square (preprint, 2023-10-30)
Field: Materials Science — Surfaces, Coatings and Films

Rationally Micropatterned Antifogging Hydrogels Counteracting Extreme Condensation Self-healing hydrogels ; Chemistry ; Polymer chemistry Surface Modification and Superhydrophobicity ; Electrohydrodynamics and Fluid Dynamics ; Fluid Dynamics and Heat Transfer
Authors: Lijia Qiu | Xufang Zong | Rongfang Yuan | Beihai Zhou | Huilun Chen | Jia Zhang
Source: SSRN Electronic Journal (preprint, 2023-01-01)
Field: Chemistry — Organic Chemistry

Preparation of Wavy Three-Dimensional Graphene-Like Biochar and its Adsorption Mechanism of Embedded Separation for Dimethoate Dimethoate ; Mechanism (biology) ; Graphene ; Biochar ; Adsorption ; Separation (statistics) ; Chemical engineering ; Materials science ; Nanotechnology ; Chemistry ; Physics ; Mathematics ; Physical chemistry ; Engineering ; Statistics ; Agronomy ; Quantum mechanics ; Pyrolysis ; Biology Nanomaterials for catalytic reactions
Authors: Duong Bich Ngoc | Nguyen D. Khoi | Thien‐Hoang Ho | Loc Ton-That | NGUYỄN NGỌC ẨN | Phạm Nguyễn Kim Tuyến | Huynh Bui Linh | Nguyen Thi Nham | Hoàng Anh Tuấn | Van‐Phuc Dinh
Source: Vietnam Journal of Catalysis and Adsorption (article, 2023-06-30)
Field: Materials Science — Materials Chemistry

Adsorption of Iodide (I&lt;sup&gt;-&lt;/sup&gt;) from aqueous solution onto biochar derived from pomelo fruit peel Removing iodide from aqueous solution using biomaterials synthesized from pomelo fruit peel-derived biochar with low costs is a new approach in environmental science and application. The material was characterized by various analytic methods such as XRD, SEM, BET, and FTIR. Additionally, Leuco crystal violet method was used to ascertain the quantity of iodide (I-) adsorbed and UV-Vis spectroscopy was used to quantify it. The effects of pH (2–11) and interaction duration (3–42 h) on the iodide adsorption were carefully examined. To examine the isotherm and dynamic characteristics of the substance, the Langmuir, Freundlich, pseudo-first-order, pseudo-second-order, and in-diffusion models were applied. The results showed that the maximum adsorption took place at pH 2 for 2520 min and the adsorption followed the intra-diffusion kinetic model as well as the maximum capacity (qm) derived from the Langmuir equation was 7,06 mg/g at 303 K, this number is higher than the maximum uptake capacity based on experiment findings (qe = 1,46 mg/g). Adsorption ; Aqueous solution ; Biochar ; Freundlich equation ; Chemistry ; Iodide ; Nuclear chemistry ; Langmuir adsorption model ; Langmuir ; Fourier transform infrared spectroscopy ; Diffusion ; Inorganic chemistry ; Chemical engineering ; Organic chemistry Covalent Organic Framework Applications ; Adsorption and biosorption for pollutant removal ; Chemical Synthesis and Characterization
Authors: Danqi Qu | Hui-Chia Yu
Source: ECS Meeting Abstracts (article, 2023-12-22)
Field: Materials Science — Polymers and Plastics

Multiphysics Electrochemical Impedance Simulations of Complex Multiphase Electrodes Electrochemical impedance spectroscopy (EIS) is a widely used technique for characterizing materials in electrochemical systems. However, directly connecting the obtained quantities to microstructure-level phenomena is challenging. In this work, we performed detailed electrochemical microstructure simulations to investigate the EIS behavior of phase-separating graphite electrodes. We employed the Cahn-Hilliard phase-field equation to model Li transport and phase transitions in the graphite particles. In single-phase graphite particles, the charge-transfer resistance reflected the total active surface areas. In two-phase coexistence graphite particles with phase boundaries present on the particle surfaces, the simulations exhibited an inductive loop on the EIS curve. In core-shell phase-morphology cases, the EIS measurements reflected only the properties of the shells. The resulting EIS curves were indistinguishable from those in the single-phase cases. While Fick's law of diffusion has been mistakenly employed to model Li transport in phase-separating graphite electrodes, our simulations showed that the EIS curves obtained using the Fickian diffusion model were very similar to those obtained using the Cahn-Hilliard phase-field model. This tool provides unprecedentedly detailed simulations to connect the intrinsic material properties, electrochemical processes in the microstructures, and resulting EIS behavior. Figure 1 Multiphysics ; Electrical impedance ; Materials science ; Electrode ; Electrochemistry ; Computer science ; Mechanics ; Finite element method ; Physics ; Electrical engineering ; Engineering ; Thermodynamics Conducting polymers and applications
Authors: Marjan Shahinfar | Naser Hafezi Moghaddas | Gholam Reza Lashkaripour | Amir Fottovat
Source: Research Square (preprint, 2023-04-19)
Field: Chemistry — Analytical Chemistry

Simultaneous removal of four aflatoxins using magnetic nanobentonite as a green and fast sorbent; Kinetic,termodynamic and isotherm investigation Abstract In the study, an adsorptive removal strategy as a straightforward and fast procedure was developed to remove four aflatoxins, including aflatoxin B1 (AF-B1), aflatoxin B2 (AF-B2), aflatoxin G1 (AF-G1), and aflatoxin G2 (AF-G2). A simple and green sorbent consisting of two components (activated nanobentonite and Fe 3 O 4 nanoparticles) was synthesized based on three steps using acidic treatment, ultrasonic procedure, and chemical precipitation method. The sorbent was characterized by several techniques such as FTIR, FESEM, TEM, XRD and VSM to determine the sorbent structure and morphology. An experimental design based on a central composite design was utilized to optimize factors in the removal of AFs. The optimum values of the factors (pH, sorbent amount, shaking rate) was 6.8, 0.076 g and 160 rpm, respectively. Three models, including pseudo-first-order, pseudo-second-order, and intra-particle diffusion models, were used to investigate the kinetics of the removal process. The removal of AFs using magnetic nanobentonite was fitted with the pseudo-second-order model better than other models with an equilibrium time lower than 30 min. the thermodynamic data show that the adsorption of AFs on the sorbent is a spontaneous and feasible process due to negative values of the Gibbs free energy change (ΔG) at different temperatures. Two models (Langmuir and Freundlich models) were chosen to study the isotherm of the removal procedure, indicating that the Freundlich model describes the results better than the Langmuir model. The maximum adsorption capacity of the sorbent for removing AF-B1, AF-B2, AF-G1, and AF-G2 are 357.14, 400.0, 370.37, and 400.0 mg g − 1 , respectively. The sorbent reusability was also evaluated to study the sorbent's ability for the removal of AFs, indicating that the sorbent was used for 5 cycles without a significant reduction in the ability to remove AFs. Sorbent ; Aflatoxin ; Kinetic energy ; Chromatography ; Chemistry ; Materials science ; Physics ; Organic chemistry ; Adsorption ; Food science Dye analysis and toxicity ; Water Quality Monitoring and Analysis ; Analytical chemistry methods development
Authors: Ankan Nath | Soohyun Lee | Trivikram R. Molugu | Jun Wang | Andrey V. Struts | Michael F. Brown
Source: Biophysical Journal (article, 2023-02-01)
Field: Chemistry — Spectroscopy

Solid-state NMR spectroscopy uncovers internal dynamics of antiviral compounds Dynamics (music) ; Nuclear magnetic resonance spectroscopy ; Solid-state nuclear magnetic resonance ; Spectroscopy ; Chemistry ; Nuclear magnetic resonance ; Solid-state ; Chemical physics ; Computational chemistry ; Physical chemistry ; Physics ; Quantum mechanics Advanced NMR Techniques and Applications ; Solid-state spectroscopy and crystallography ; Molecular spectroscopy and chirality
Authors: Longgong Xia | Huanwen Wang | Kehua Xu | Kai Ma | Shaogang Chen | Zhiqian Yu
Source: SSRN Electronic Journal (preprint, 2023-01-01)
Field: Chemistry — Inorganic Chemistry

Decomposition Reaction Behavior and Isothermal Direct Reduction Kinetics of (Fe/Zn)(Fe/Al)2o4 Spinels Decomposition ; Isothermal process ; Kinetics ; Reduction (mathematics) ; Materials science ; Chemistry ; Thermodynamics ; Metallurgy ; Physics ; Mathematics ; Geometry Pigment Synthesis and Properties ; Thermal and Kinetic Analysis ; Magnetic Properties and Synthesis of Ferrites