jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Le Zhang | Lixian Liu | Huiting Huan | Xukun Yin | Xueshi Zhang | Andreas Mandelis | Xiaopeng Shao
Source: Chemosensors (article, 2021-09-18)
Field: Chemistry — Spectroscopy

Non-Local Patch Regression Algorithm-Enhanced Differential Photoacoustic Methodology for Highly Sensitive Trace Gas Detection A non-local patch regression (NLPR) denoising-enhanced differential broadband photoacoustic (PA) sensor was developed for the high-sensitive detection of multiple trace gases. Using the edge preservation index (EPI) and signal-to-noise ratio (SNR) as a dual-criterion, the fluctuation was dramatically suppressed while the spectral absorption peaks were maintained by the introduction of a NLPR algorithm. The feasibility of the broadband framework was verified by measuring the C2H2 in the background of ambient air. A normalized noise equivalent absorption (NNEA) coefficient of 6.13 × 10−11 cm−1·W·Hz−1/2 was obtained with a 30-mW globar source and a SNR improvement factor of 23. Furthermore, the simultaneous multiple-trace-gas detection capability was determined by measuring C2H2, H2O, and CO2. Following the guidance of single-component processing, the NLPR processed results showed higher EPI and SNR compared to the spectra denoised by the wavelet method and the non-local means algorithm. The experimentally determined SNRs of the C2H2, H2O, and CO2 spectra were improved by a factor of 20. The NNEA coefficient reached a value of 7.02 × 10−11 cm−1·W·Hz−1/2 for C2H2. The NLPR algorithm presented good performance in noise suppression and absorption peak fidelity, which offered a higher dynamic range and was demonstrated to be an effective approach for trace gas analysis. Trace gas ; Noise (video) ; Noise reduction ; Signal-to-noise ratio (imaging) ; Analytical Chemistry (journal) ; Absorption (acoustics) ; Energy (signal processing) ; Materials science ; Wavelet ; Spectral line ; Algorithm ; Optics ; Physics ; Acoustics ; Mathematics ; Chemistry ; Computer science ; Artificial intelligence ; Statistics Spectroscopy and Laser Applications ; Photoacoustic and Ultrasonic Imaging ; Atmospheric and Environmental Gas Dynamics
Authors: Shuo Wang | Zhipeng Guo | Jinwu Kang | Meishuai Zou | Xiaodong Li | Ang Zhang | Wenjia Du | Wei Zhang | Tung Lik Lee | Shoumei Xiong | Jiawei Mi
Source: Materials (article, 2021-01-21)
Field: Materials Science — Materials Chemistry

3D Phase Field Modeling of Multi-Dendrites Evolution in Solidification and Validation by Synchrotron X-ray Tomography In this paper, the dynamics of multi-dendrite concurrent growth and coarsening of an Al-15 <i>wt</i>.% Cu alloy was studied using a highly computationally efficient 3D phase field model and real-time synchrotron X-ray micro-tomography. High fidelity multi-dendrite simulations were achieved and the results were compared directly with the time-evolved tomography datasets to quantify the relative importance of multi-dendritic growth and coarsening. Coarsening mechanisms under different solidification conditions were further elucidated. The dominant coarsening mechanisms change from small arm melting and interdendritic groove advancement to coalescence when the solid volume fraction approaches ~0.70. Both tomography experiments and phase field simulations indicated that multi-dendrite coarsening obeys the classical Lifshitz-Slyozov-Wagner theory Rn-R0n&nbsp;=&nbsp;kc(t-t0), but with a higher constant of <i>n</i> = 4.3. Synchrotron ; Materials science ; Dendrite (mathematics) ; Coalescence (physics) ; Ostwald ripening ; Tomography ; Phase (matter) ; Alloy ; Volume fraction ; Nanotechnology ; Metallurgy ; Composite material ; Geometry ; Optics ; Chemistry ; Mathematics ; Physics Solidification and crystal growth phenomena ; Aluminum Alloy Microstructure Properties ; Metallurgy and Material Forming
Authors: Norikatsu Sasao | Shinobu Sugimura | Koji Asakawa
Source: Japanese Journal of Applied Physics (article, 2021-03-29)
Field: Materials Science — Polymers and Plastics

Metal diffusion model in polymer matrices in vapor phase infiltration Abstract Metal induction into polymers is an emerging technology that could add inorganic characteristics to organic polymers. The organo-metal precursors dissolve into a polymer matrix from the surface to diffuse throughout the film thickness. In this article, the diffusion of the trimethylaluminum (TMA) in three kinds of polymers; poly(methyl methacrylate) (PMMA), poly(4-vinylpyridine) (P4VP) and poly( N -isopropylacrylamide) (PNIPAM) is discussed. TMA diffusiveness in each polymer was estimated by measuring the depth-profiles of aluminum distribution in the polymer film by X-ray photoelectron spectroscopy. TMA diffusions in each polymer were compared with the coordination energies of TMA to each polymer that were calculated by density functional theory (DFT). The diffusions were shown to be inversely correlated to the absolute value of coordination energy. Polymer ; Metal ; Materials science ; Methyl methacrylate ; X-ray photoelectron spectroscopy ; Diffusion ; Poly(methyl methacrylate) ; Polymer chemistry ; Phase (matter) ; Chemical engineering ; Analytical Chemistry (journal) ; Methacrylate ; Physical chemistry ; Chemistry ; Composite material ; Thermodynamics ; Organic chemistry ; Metallurgy ; Polymerization Polymer Nanocomposites and Properties ; Polymer Nanocomposite Synthesis and Irradiation ; Electron and X-Ray Spectroscopy Techniques
Authors: A. Germain | J. Sercombe | C. Riglet-Martial | C. Introïni | L. Noirot | Yves Pontillon | Philippe Maugis
Source: Journal of Nuclear Materials (article, 2021-12-03)
Field: Materials Science — Materials Chemistry

Coupled modeling of irradiated fuel thermochemistry and gas diffusion during severe accidents Nuclear fission product ; Fission products ; Thermochemistry ; Diffusion ; Fission ; Chemistry ; Nuclear fuel ; Gaseous diffusion ; Burnup ; Nuclear engineering ; Thermodynamics ; Radiochemistry ; Nuclear physics ; Neutron ; Physical chemistry ; Nuclear chemistry ; Physics Nuclear Materials and Properties ; Nuclear reactor physics and engineering ; Radioactive element chemistry and processing
Authors: Sunil Singh Rana | MK Gupta
Source: Proceedings of the Institution of Mechanical Engineers Part L Journal of Materials Design and Applications (article, 2021-03-10)
Field: Materials Science — Polymers and Plastics

Variations in the mechanical properties of bionanocomposites by water absorption The present study aims to investigate the water absorption property and its effect on the mechanical properties (i.e. tensile, flexural, and impact) of bionanocomposites. The epoxy-based bionanocomposites were prepared by reinforcing the epoxy with 1, 2, 3, 4, and 5 wt% of nanocellulose using in situ polymerization method. The maximum water uptake by bionanocomposites was measured; however, the water absorption behavior was not found in accordance with Fickian’s diffusion model. In the present study, very low water absorption in the range of 0.17–0.34% was offered by bionanocomposites. The results obtained from the present experimental study suggested that there were a maximum degradation of 14.96% in tensile strength, 26.44% in flexural strength, and 55.66% in impact strength for bionanocomposites reinforced with 5 wt% of nanocellulose by water uptake. Absorption of water ; Flexural strength ; Nanocellulose ; Ultimate tensile strength ; Materials science ; Composite material ; Epoxy ; Cellulose ; Absorption (acoustics) ; Izod impact strength test ; Chemical engineering Natural Fiber Reinforced Composites ; Advanced Cellulose Research Studies ; Electrospun Nanofibers in Biomedical Applications
Authors: Nehal Salahuddin | Salem Awad
Source: Chemical Papers (article, 2021-04-13)
Field: Materials Science — Biomaterials

Optimization delivery of 5-fluorouracil onto different morphologies of ZnO NPs: release and functional effects against colorectal cancer cell lines Dynamic light scattering ; Zeta potential ; Particle size ; Materials science ; Nanoparticle ; Adsorption ; Nanomaterials ; Nuclear chemistry ; Drug delivery ; Chemical engineering ; Biocompatibility ; Freundlich equation ; Scanning electron microscope ; Nanotechnology ; Chemistry ; Organic chemistry ; Composite material Nanoparticle-Based Drug Delivery ; Magnesium Oxide Properties and Applications ; ZnO doping and properties
Authors: Anna Skwierawska | Dominika Nowacka | Paulina Nowicka | S.M. C. Rosa | Katarzyna Kozłowska-Tylingo
Source: Materials (article, 2021-12-13)
Field: Chemistry — Spectroscopy

Structural Adaptive, Self-Separating Material for Removing Ibuprofen from Waters and Sewage β-Cyclodextrin nanosponge (β-CD-M) was used for the adsorption of ibuprofen (IBU) from water and sewage. The obtained material was characterized by scanning electron microscopy (SEM), Fourier transform infrared spectroscopy (FTIR), Brunauer-Emmett-Teller (BET), Barrett-Joyner-Halenda (BJH), Harkins and Jura t-Plot, zeta potential, thermogravimetric analysis (TGA), differential scanning calorimetry (DSC) and elementary analysis (EA). Batch adsorption experiments were employed to investigate the effects of the adsorbent dose, initial IBU concentration, contact time, electrolyte ions and humic acids, and sewage over adsorption efficiency. The experimental isotherms were show off using Langmuir, Freundlich, Hill, Halsey and Sips isotherm models and thermodynamic analysis. The fits of the results were estimated according to the Sips isotherm, with a maximum adsorption capacity of 86.21 mg g<sup>-1</sup>. The experimental kinetics were studied by pseudo-first-order, pseudo-second-order, Elovich, modified Freundlich, Weber Morris, Bangham's pore diffusion, and liquid film diffusion models. The performed experiments revealed that the adsorption process fits perfectly to the pseudo-second-order model. The Elovich and Freundlich models indicate chemisorption, and the kinetic adsorption model itself is complex. The data obtained throughout the study prove that this nanosponge (NS) is extremely stable, self-separating, and adjusting to the guest structure. It also represents a potential biodegradable adsorbent for the removal IBU from wastewaters. Freundlich equation ; Adsorption ; Thermogravimetric analysis ; Langmuir ; Chemistry ; Zeta potential ; Fourier transform infrared spectroscopy ; Differential scanning calorimetry ; Langmuir adsorption model ; Chemical engineering ; Nuclear chemistry ; Chromatography ; Organic chemistry ; Nanoparticle ; Thermodynamics Analytical Chemistry and Chromatography ; Analytical chemistry methods development ; Analytical Chemistry and Sensors
Authors: Joanna Wolska | Nasim Jalilnejad Falizi
Source: Polymers (article, 2021-08-23)
Field: Chemistry — Analytical Chemistry

Membrane Emulsification Process as a Method for Obtaining Molecularly Imprinted Polymers The membrane emulsification process (ME) using a metallic membrane was the first stage for preparing a spherical and monodisperse thermoresponsive molecularly imprinted polymer (TSMIP). In the second step of the preparation, after the ME process, the emulsion of monomers was then polymerized. Additionally, the synthesized TSMIP was fabricated using as a functional monomer N-isopropylacrylamide, which is thermosensitive. This special type of polymer was obtained for the recognition and determination of trace bisphenol A (BPA) in aqueous media. Two types of molecularly imprinted polymers (MIPs) were synthesized using amounts of BPA of 5 wt.% (MIP-2) and 7 wt.% (MIP-1) in the reaction mixtures. Additionally, a non-imprinted polymer (NIP) was also synthesized. Polymer MIP-2 showed thermocontrolled recognition for imprinted molecules and a higher binding capacity than its corresponding non-imprinted polymer and higher than other molecularly imprinted polymer (MIP-1). The best condition for the sorption process was at a temperature of 35 °C, that is, at a temperature close to the phase transition value for poly(N-isopropylacrylamide). Under these conditions, the highest levels of BPA removal from water were achieved and the highest adsorption capacity of MIP-2 was about 0.5 mmol g<sup>-1</sup> (about 114.1 mg g<sup>-1</sup>) and was approximately 20% higher than for MIP-1 and NIP. It was also observed that during the kinetic studies, under these temperature conditions, MIP-2 sorbed BPA faster and with greater efficiency than its non-imprinted analogue. Molecularly imprinted polymer ; Process (computing) ; Membrane ; Polymer ; Chromatography ; Materials science ; Chemical engineering ; Chemistry ; Computer science ; Organic chemistry ; Biochemistry ; Selectivity ; Engineering ; Catalysis Analytical chemistry methods development ; Analytical Chemistry and Chromatography ; Mass Spectrometry Techniques and Applications
Authors: Reham A. Mohamed | Ahmed Abdelkhalek | Mahmoud Abd El-hafiez | Engy H. Gabrail
Source: Egyptian Journal of Chemistry (article, 2021-12-08)
Field: Chemistry — Analytical Chemistry

Insights into removal of Eriochrome Black-T dye from aqueous solution by Doum fruit as a natural adsorbent. Natural Doum fruit (DF) was prepared for studying its adsorption behavior as an effective natural adsorbent for removing Erichrome black-T (EBT) dye. In this study the adsorption was performed with different variables like initial concentration of the dye, contact time, pH, adsorbent dose, temperature, and agitation speed. The prepared DF powder has been characterized before and after adsorption of EBT by many analyses like XRD, SEM (Scanning Electron Microscopy), and FTIR (Fourier Transform Infrared Spectroscopy). Values of ΔG°, ΔH° and ΔS° were calculated as thermodynamic parameters. Langmuir, Freundlich and Temkin isotherm models are used to analyze the experimental data by using linear regression analysis. The Qmax (maximum sorption capacity) of EBT is 24.68 mg/g as calculated from experiments of the adsorption process. Pseudo- first order, pseudo-second order and intraparticle diffusion model were used to examine the mechanism of adsorption. The obtained result refers that; the adsorption of EBT dye from aqueous solutions with DF is effective process. Adsorption ; Aqueous solution ; Eriochrome Black T ; Chemistry ; Chemical engineering ; Organic chemistry Dye analysis and toxicity
Authors: Samuel Nick Țolea | Laura Cocheci | Lavinia Lupa | Raluca Dumitru | Rodica Pode
Source: Molecules (article, 2021-12-05)
Field: Materials Science — Materials Chemistry

Development of New Efficient Adsorbent by Functionalization of Mg3Al-LDH with Methyl Trialkyl Ammonium Chloride Ionic Liquid The present paper describes a new way of obtaining an efficient adsorbent material by functionalization of Mg<sub>3</sub>Al layered double hydroxides (LDH) with methyl trialkyl ammonium chloride-ionic liquid (IL) using two methods: ultrasound and cosynthesis. Layered double hydroxides are good solid support for the functionalization with ionic liquids due to their well-ordered structure. The immobilization of the ILs in suitable solid supports combine the advantages of the ILs with the properties of the solid supports bringing more benefits such as use of lower quantity of ILs and avoiding of ILs loss in the aqua phase which overall decrease the treatment costs. In case of ultrasound method of functionalization is assured a uniform distribution of IL on the solid surface, but through immobilization by cosynthesis due to the tunable properties of LDH, is assured an intercalation of the ILs between the LDH layers. This fact was highlighted by the X-ray diffraction (RXD), scanning electron microscopy (SEM) analyses and Fourier-transform infrared (FTIR) spectroscopy of the obtained adsorbent. The added value brought by the functionalization of Mg<sub>3</sub>Al with the studied IL was underlined by the adsorption studies conducted in the treatment process of water with diclofenac content. Kinetic, thermodynamic, and equilibrium studies were performed. DCF adsorption onto the studied materials correspond to a chemisorption, the pseudo-second-order kinetic model describing the most accurately the experimental data. DCF adsorption onto the studied materials occurs as a heterogeneous process, with the experimental data fitting best with the SIPS isotherm. The sample obtained through cosynthesis developed a maximum adsorption capacity of 648 mg/g. Ionic liquid ; Surface modification ; Adsorption ; Chemical engineering ; Fourier transform infrared spectroscopy ; Materials science ; Ammonium chloride ; Chemistry ; Layered double hydroxides ; Inorganic chemistry ; Organic chemistry ; Physical chemistry ; Catalysis Layered Double Hydroxides Synthesis and Applications ; Supercapacitor Materials and Fabrication ; Mesoporous Materials and Catalysis
Authors: Daniel W. Weller | Guorong Ma | Luke Galuska | Song Zhang | Michael Wong‐Stringer | Sophia Aracri | Weiyu Wang | Kunlun Hong | Xiaodan Gu
Source: ACS Applied Polymer Materials (article, 2021-10-13)
Field: Materials Science — Materials Chemistry

Strain-Induced Nanocavitation in Block Copolymer Thin Films for High Performance Filtration Membranes A new pore formation process was investigated for the manufacture of composite ultrafiltration membranes. Phase-separated block copolymer (BCP) thin films supported on a compliant macroporous poly(ether sulfone) (PES) support craze under tensile strain, leaving behind pores of predictable size based on the self-assembled nanoscopic domains. The high aspect ratio pores formed in this process were used to create membranes that were highly permeable (959 L/(m2 h bar) with near complete rejection of 40 nm diameter gold nanoparticles (AuNP). By use of BCP’s inherent ability to cavitate under strain, tedious block removal steps are avoided. Membranes can thus be prepared in a simple, roll-to-roll ready, one-step process. In this initial study, BCP craze formation and filtration performance were characterized for various polymer types, molecular weights, and thicknesses. All these factors influenced the BCP’s thin film morphology, mechanical performance, deformation mechanism, and ultimately filtration performance. This work demonstrates a possible new path toward achieving scalable, BCP-based ultrafiltration membranes. Materials science ; Membrane ; Ultrafiltration (renal) ; Copolymer ; Filtration (mathematics) ; Ultimate tensile strength ; Composite material ; Chemical engineering ; Polymer ; Nanoscopic scale ; Nanotechnology ; Chromatography ; Chemistry Block Copolymer Self-Assembly ; Polymer Surface Interaction Studies ; Advanced Polymer Synthesis and Characterization
Authors: Raluca Musat | J.L. Roujou | V. Dauvois | M. Ferry | Carole Marchand | Gérard Baldacchino
Source: RSC Advances (article, 2021-01-01)
Field: Materials Science — Materials Chemistry

New insight on the simultaneous H<sub>2</sub>and HNO<sub>2</sub>production in concentrated HNO<sub>3</sub>aqueous solutions under alpha radiation Knowledge of hydrogen and nitrous acid yields (<i>G</i>(H<sub>2</sub>) and <i>G</i>(HNO<sub>2</sub>)) from α radiolysis of nitric acid solutions is of critical importance for the technological aspects of reprocessing of spent nuclear fuel (SNF). This study provides critical information on the <i>G</i> values for external alpha irradiation of concentrated HNO<sub>3</sub> solutions. An investigation-specifically developed experimental setup allows performing this investigation without encountering issues related to extreme high local doses. <i>In situ</i> monitoring of the UV-visible induced absorption in irradiated HNO<sub>3</sub> solutions permitted quantification of HNO<sub>2</sub> production, and mass spectrometry was used to quantify H<sub>2</sub>. The influence of the dose rate and HNO<sub>3</sub> concentration was investigated, and the primary yields of these two species were determined. It was found that dose rate increase leads to diminished production of HNO<sub>2</sub> and H<sub>2</sub>, while HNO<sub>3</sub> concentration increase leads to increased HNO<sub>2</sub> formation and reduced H<sub>2</sub> production. The values of the primary yields of these two species were determined and compared to the literature reported values. While the determined values show similar trends as those reported, this study provides accurate radiolytic yields for H<sub>2</sub> and HNO<sub>2</sub> that are radioelement-independent compared to the α radiolysis using radioisotope/HNO<sub>3</sub> mixtures and provides the basis for perfecting numerical codes used for simulating the radiolytic processes associated with SNF reprocessing. Aqueous solution ; Chemistry ; Radiochemistry ; Alpha (finance) ; Radiation ; Production (economics) ; Nuclear chemistry ; Inorganic chemistry ; Analytical Chemistry (journal) ; Physical chemistry ; Environmental chemistry ; Physics ; Nuclear physics ; Mathematics Luminescence Properties of Advanced Materials ; Radioactive element chemistry and processing ; Advanced Photocatalysis Techniques
Authors: Aldo Girimonte | Andrea Stefani | Massimo Innocenti | Claudio Fontanesi | Roberto Giovanardi
Source: Magnetochemistry (article, 2021-01-25)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Influence of Magnetic Field on the Electrodeposition and Capacitive Performances of MnO2 This study focuses on the influence of an applied external magnetic field on the electrodeposition process and capacitive performances of MnO2, as pseudo-capacitive active material for supercapacitors electrodes. MnO2 was electrochemically deposited on Si/Au substrates in the presence and in the absence of a 0.5 T magnet, and its capacitive performance was tested via electrochemical characterization. The samples obtained in the presence of the magnetic field show a positive influence on the deposition process: the increase in deposition efficiency leads to more compact and uniform MnO2 coatings, with a decrease in capacitance values for the samples produced with the magnetic field. Capacitive sensing ; Capacitance ; Supercapacitor ; Materials science ; Magnetic field ; Deposition (geology) ; Magnet ; Electrode ; Electrochemistry ; Field (mathematics) ; Optoelectronics ; Nanotechnology ; Electrical engineering ; Chemistry ; Physics Supercapacitor Materials and Fabrication ; Electrodeposition and Electroless Coatings ; Advanced battery technologies research
Authors: Khaled M. Saad
Source: Revista Mexicana de Física (article, 2021-12-15)
Field: Chemistry — Physical and Theoretical Chemistry

A different approach for the fractional chemical model This article analyzes and compares the two algorithms for the numerical solutions of the fractional isothermal chemical equations (FICEs) based on mass action kinetics for autocatalytic feedback, involving the conversion of a reactant in the Liouville-Caputo sense. The first method is based upon the spectral collocation method (SCM), where the properties of Legendre polynomials are utilized to reduce the FICEs to a set of algebraic equations. We then use the well-known method like Newton-Raphson method (NRM) to solve the set of algebraic equations. The second method is based upon the properties of Newton polynomial interpolation (NPI) and the fundamental theorem of fractional calculus. We utilize these methods to construct the numerical solutions of the FICEs. The accuracy and effectiveness of these methods is satisfied graphically by combining the numerical results and plotting the absolute error. Also, the absolute errors are tabulated, and a good agreementfound in all cases. Algebraic equation ; Mathematics ; Legendre polynomials ; Interpolation (computer graphics) ; Polynomial ; Action (physics) ; Applied mathematics ; Collocation (remote sensing) ; Algebraic number ; Set (abstract data type) ; Extension (predicate logic) ; Mathematical analysis ; Computer science ; Nonlinear system ; Physics thermodynamics and calorimetric analyses ; Advanced Thermodynamics and Statistical Mechanics ; Fractional Differential Equations Solutions