jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ruibin Bai | Yanping Wang | Jingmin Fan | Jingjing Zhang | Wen Li | Yan Zhang | Fangdi Hu
Source: Scientific Reports (article, 2022-05-20)
Field: Chemistry — Analytical Chemistry

Intra-regional classification of Codonopsis Radix produced in Gansu province (China) by multi-elemental analysis and chemometric tools Multi-elemental analysis is widely used to identify the geographical origins of plants. The purpose of this study was to explore the feasibility of combining chemometrics with multi-element analysis for classification of Codonopsis Radix from different producing regions of Gansu province (China). A total of 117 Codonopsis Radix samples from 7 counties of Gansu province were collected. Inductively coupled plasma mass spectrometry (ICP-MS) was used for the determination of 28 elements (<sup>39</sup> K, <sup>24</sup> Mg, <sup>44</sup>Ca, <sup>27</sup>Al, <sup>137</sup>Ba, <sup>57</sup>Fe, <sup>23</sup>Na, <sup>88</sup>Sr, <sup>55</sup>Mn, <sup>66</sup>Zn, <sup>65</sup>Cu, <sup>85</sup>Rb, <sup>61</sup>Ni, <sup>53</sup>Cr, <sup>51</sup> V, <sup>7</sup>Li, <sup>208</sup>Pb, <sup>59</sup>Co, <sup>75</sup>As, <sup>133</sup>Cs, <sup>71</sup> Ga, <sup>77</sup>Se, <sup>205</sup>Tl, <sup>114</sup>Cd, <sup>238</sup>U, <sup>107</sup>Ag, <sup>4</sup>Be and <sup>202</sup>Hg). Among macro elements, <sup>39</sup> K showed the highest level, whereas <sup>23</sup>Na was found to have the lowest content value. Micro elements showed the concentrations order of: <sup>88</sup>Sr > <sup>55</sup>Mn > <sup>66</sup>Zn > <sup>85</sup>Rb > <sup>65</sup>Cu. Among trace elements, <sup>53</sup>Cr and <sup>61</sup>Ni showed higher content and <sup>4</sup>Be was not detected in all samples. Intra-regions differentiation was performed by principal component analysis (PCA), cluster analysis (CA) and supervised learning algorithms such as linear discriminant analysis (LDA), k-nearest neighbors (k-NN), support vector machines (SVM), and random forests (RF). Among them, the RF model performed the best with an accuracy rate of 78.79%. Multi-elemental analysis combined with RF was a reliable method to identify the origins of Codonopsis Radix in Gansu province. Codonopsis ; Principal component analysis ; Radix (gastropod) ; Linear discriminant analysis ; Elemental analysis ; Inductively coupled plasma mass spectrometry ; Chemometrics ; Analytical Chemistry (journal) ; Chemistry ; Mathematics ; Mass spectrometry ; Environmental chemistry ; Statistics ; Chromatography ; Botany ; Biology ; Traditional Chinese medicine Heavy Metals in Plants ; Heavy metals in environment ; Geochemistry and Geologic Mapping
Authors: M. Angelucci | Sandro Paci | F. Feria | L.E. Herranz
Source: Energies (article, 2022-02-07)
Field: Materials Science — Materials Chemistry

Uncertainty and Sensitivity Analysis of a Dry Cask for Spent Nuclear Fuel Nuclear safety relies to a good extent on thoroughly validated codes. However, code predictions are affected by uncertainties that need to be quantified for a more accurate evaluation of safety margins. In this regard, the present paper proposes a preliminary uncertainty and sensitivity analysis of the thermal behavior of a concrete-based dry cask for spent nuclear fuel storage, employing the MELCOR code and a series of MATLAB scripts. As thermal behavior is of utmost importance for the fulfillment of United States Nuclear Regulatory Commission (USNRC) safety requirements, the Peak Cladding Temperature (PCT) has been addressed as the key Figure of Merit (FOM). Variables related to the main heat transfer mechanisms have been selected as input parameters for the uncertainty quantification, whereas heat source and heat sink, namely decay power and external air temperature, have been dealt with in a separate sensitivity analysis. The results show that the selected parameters have a weak influence on the PCT, whereas it is strongly related to the decay power and external air temperature values. In any case, PCT stays below the regulatory threshold even under the considered off-normal conditions. Nuclear power ; Nuclear engineering ; Uncertainty analysis ; Environmental science ; Sensitivity (control systems) ; CASK ; Heat transfer ; Spent nuclear fuel ; Nuclear power plant ; Computer science ; Engineering ; Simulation ; Mechanics ; Physics ; Nuclear physics Nuclear Materials and Properties ; Nuclear reactor physics and engineering ; Nuclear Engineering Thermal-Hydraulics
Authors: Mikhail V. Vener | Denis E. Makhrov | Alexander P. Voronin | Daria R. Shalafan
Source: International Journal of Molecular Sciences (article, 2022-06-04)
Field: Chemistry — Physical and Theoretical Chemistry

Molecular Dynamics Simulation of Association Processes in Aqueous Solutions of Maleate Salts of Drug-like Compounds: The Role of Counterion The study of the formation of microstructures during the interaction of a protonated drug-like compound (API) with a maleic acid monoanion sheds light on the assembly processes in an aqueous solution at the molecular level. Molecular dynamics (MD) simulations coupled with density functional theory (DFT) calculations made it possible to find initial hydrogen bonding motifs during the assembly process, leading to the formation of heterodimers and trimers. The process of trimer formation [protonated API-maleic acid monoanion-protonated API] proceeds through the formation of three intermolecular H-bonds by the CO<sub>2</sub><sup>-</sup> group of the maleic acid monoanion in both systems. The total enthalpy/energy of these H-bonds is more than 70 kJ/mol. Thus, the maleic acid monoanion plays a key role in the processes of association in aqueous solution, and the interaction of the maleic acid monoanion with API is more preferable than the interaction of API molecules with each other. DFT computations in the discrete continuum approximation reveal the spectral features of heterodimers and trimers, and the ATR-IR spectra confirmed these findings. MD simulations followed by DFT calculations made it possible to describe the initial stages of the formation of pharmaceutical cocrystals in an aqueous solution. Maleic acid ; Aqueous solution ; Hydrogen bond ; Molecular dynamics ; Chemistry ; Protonation ; Intermolecular force ; Trimer ; Density functional theory ; Computational chemistry ; Molecule ; Natural bond orbital ; Counterion ; Crystallography ; Physical chemistry ; Ion ; Organic chemistry ; Dimer Crystallography and molecular interactions ; Crystallization and Solubility Studies ; Computational Drug Discovery Methods
Authors: Ruichen Liu | Runze Liu | Yifan Liu | Li Wang | Xiangwen Zhang | Guozhu Li
Source: Fuel (article, 2022-02-01)
Field: Materials Science — Materials Chemistry

Design of fuel molecules based on variational autoencoder Autoencoder ; Molecule ; Applied mathematics ; Computer science ; Materials science ; Computational chemistry ; Statistical physics ; Mathematics ; Chemistry ; Physics ; Artificial intelligence ; Artificial neural network ; Organic chemistry Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Petroleum Processing and Analysis
Authors: Na Li | Huijie Lu | Yukun Liang | Fang Zhu
Source: Journal of Water Chemistry and Technology (article, 2022-12-01)
Field: Chemistry — Analytical Chemistry

Microwave-Assisted Magnetic Cu(II)-Imprinted-Polymer Based on Double Functional Monomers for Selective Removal of Cu(II) from Wastewater Magnetic double functional monomers Cu(II)-imprinted-polymer (MA/MIIP) was prepared by microwave-assisted inverse emulsion-suspension polymerization for selective adsorption and removal of Cu(II) from wastewater. Copper ion, methacrylic acid and schiff base, ethylene glycol dimethacrylate, and azodiisobutyronitrile were used as template ion, dual-functional monomers, cross linker and initiator, respectively. Microwave-assisted synthesis not only shortens the polymerization time of the synthesis process, but also makes the heating more uniform. By adding dual-functional monomers, MA/MIIP showed excellent adsorption performance for Cu(II) removal. The MA/MIIP was characterized by Fourier transform infrared spectra (FTIR). The results showed that MA/MIIP was successfully synthesized. Different materials, i.e. ion imprinted polymer(MA/MIIP) and non-ion imprinted polymer(MA/MNIP), were used to adsorb Cu(II). Obviously, the ion imprinted polymer has a stronger adsorption capacity for Cu(II) removal. The adsorption capacity of MA/MIIP was 2.5 times that of MA/MNIP. The effects of initial concentration, pH, temperature, time and competitive ions on the adsorption capacity were investigated. The adsorption equilibrium was reached within 40 min and the maximum adsorption capacity of MA/MIIP was 131.47 mg g–1 at pH 6.0 with initial Cu(II) concentration of 80 mg L–1. The kinetic models, in particular, pseudo-first-order kinetic model, pseudo-second-order kinetic model and intra particular diffusion model, were applied to fit the absorption data. Under the optimized experimental conditions, the adsorption mechanism corresponds with the pseudo-second-order kinetics. The chemical adsorption played an important role in the adsorption process. The intra-particle diffusion cannot be the only factor controlling the adsorption of Cu(II) by MA/MIIP. And isotherm models were analyzed to describe the experimental data. The Langmuir adsorption isotherm described adsorption better than the Freundlich adsorption isotherm. Among Cu(II), Pb(II), Cd(II) and Zn(II), MA/MNIP tended to specifically identify Cu(II). It provides a new idea for the treatment of Cu(II) in wastewater. Adsorption ; Ethylene glycol dimethacrylate ; Chemistry ; Polymerization ; Methacrylic acid ; Copper ; Nuclear chemistry ; Monomer ; Metal ions in aqueous solution ; Emulsion polymerization ; Ethylene glycol ; Polymer ; Polymer chemistry ; Metal ; Organic chemistry Analytical chemistry methods development ; Adsorption and biosorption for pollutant removal ; Radioactive element chemistry and processing
Authors: Lianjie Xue | Shiqiang Jin | Shinobu Nagasaka | Daniel A. Higgins | Takashi Ito
Source: Journal of Fluorescence (article, 2022-06-11)
Field: Chemistry — Spectroscopy

Investigation of Molecular Diffusion at Block Copolymer Thin Films Using Maximum Entropy Method-Based Fluorescence Correlation Spectroscopy and Single Molecule Tracking Diffusion ; Fluorescence correlation spectroscopy ; Chemistry ; Polystyrene ; Molecule ; Thin film ; Anomalous diffusion ; Analytical Chemistry (journal) ; Molecular diffusion ; Chemical physics ; Nanotechnology ; Materials science ; Polymer ; Thermodynamics ; Physics ; Organic chemistry ; Innovation diffusion Diffusion Coefficients in Liquids ; Block Copolymer Self-Assembly ; Material Dynamics and Properties
Authors: J. Andersons | J. Modniks | Miķelis Kirpļuks
Source: International Communications in Heat and Mass Transfer (article, 2022-10-08)
Field: Materials Science — Polymers and Plastics

Modelling the effect of morphology on thermal aging of low-density closed-cell PU foams Materials science ; Polyurethane ; Polymer ; Thermal conductivity ; Thermal ; Composite material ; Thermal diffusivity ; Morphology (biology) ; Diffusion ; Gaseous diffusion ; Chemical engineering ; Fuel cells ; Thermodynamics Polymer composites and self-healing ; Building Energy and Comfort Optimization ; High voltage insulation and dielectric phenomena
Authors: Josiane Bertille Nga | Jérôme Avom | J. Tonga Limbe | Derek Tantoh Ndinteh | Herman Lekane Assonfack | Charles Melea Kede
Source: Journal of Chemistry (article, 2022-10-10)
Field: Chemistry — Analytical Chemistry

Kinetics and Thermodynamics of β-Carotene Adsorption onto Acid-Activated Clays Modified by Zero Valent Iron The adsorption of β-carotene from crude palm oil onto acid-activated clay and clay modified by zero valent iron (ZVI) was investigated in this work. Spectroscopic studies including FTIR, XRD, and SEM were used for its characterization. The adsorption characteristics such as kinetics, mechanism, isotherms, and thermodynamics of β-carotene were studied. The kinetic data were analyzed using the pseudo-first-order kinetic equation, pseudo-second-order kinetic equation, and intraparticle diffusion model. The pseudo-second-order kinetic model is the only one that describes the experimental data well (R2 ≥ 0.969). The chemical analysis of bulk clay showed that the predominant oxides are Al2O3 (57.91 wt%), Fe2O3 (32.54 wt%), SiO2 (3.09 wt%), K2O (2.37 wt%), and CaO2 (1.73 wt%). The adsorption capacity increases with an increase in temperature. The equilibrium data were described better by the Freundlich model for all clays. To determine the best fit kinetic model for each system, three error analysis methods, namely, chi-square (χ2), residual mean squared error (RMSE), and mean percent error (%APE) were used to evaluate the data. A thermodynamic study demonstrated that β-carotene adsorption is spontaneous, endothermic, and an entropy driven process for both forms of clay. Chemistry ; Endothermic process ; Adsorption ; Freundlich equation ; Thermodynamics ; Kinetics ; Diffusion ; Kinetic energy ; Physical chemistry Petroleum Processing and Analysis ; Free Radicals and Antioxidants ; Environmental remediation with nanomaterials
Authors: M. Zibrov | K. Schmid
Source: Nuclear Materials and Energy (article, 2022-07-08)
Field: Materials Science — Materials Chemistry

Reaction–diffusion simulations of hydrogen isotope trapping and release from cavities in tungsten, II: Array of cavities We present a reaction–diffusion model of hydrogen (H) trapping and release from a metal containing an array of cavities. The model is based on a kinetic description of H trapping in chemisorption sites at the cavity surface and H2 gas precipitation in the cavity volume. Significant differences compared to the case of a single cavity (Zibrov and Schmid, 2022) are observed at high cavity number densities due to retrapping effects. They affect the shape of thermal desorption spectroscopy (TDS) curves, the variation of the TDS peak position with the heating rate, and the desorption at a fixed temperature. The TDS spectra from cavities exhibit features that are very difficult to describe with conventional models but are readily observed in experiments: Sharp rising edges of desorption peaks and constant desorption at a fixed temperature. Also the dynamics of H transport and trapping in the material containing cavities differs from that for point defects, especially at low temperatures. The non-equilibrium effects in the interaction of H with cavities are particularly important for metals with low H solubility, such as tungsten and beryllium. Tungsten ; Desorption ; Thermal desorption ; Trapping ; Diffusion ; Hydrogen ; Beryllium ; Chemistry ; Analytical Chemistry (journal) ; Chemisorption ; Thermal desorption spectroscopy ; Helium ; Materials science ; Thermodynamics ; Physical chemistry ; Adsorption Nuclear Materials and Properties ; Fusion materials and technologies ; Nuclear Physics and Applications
Authors: Beifeng Lv | Jingjing Xu | Haibo Kang | Pengfei Liang | Wei Wang | Feifei Tao
Source: International Journal of Environmental Research and Public Health (article, 2022-02-01)
Field: Chemistry — Organic Chemistry

Adsorption Behavior of Magnetic Carbon-Supported Metal Nickel for the Efficient Dye Removal from Water Magnetic carbon-supported metal nickel has been successfully synthesized by solvothermal method and heat treatment for highly effective adsorption of various reactive dyes. Structure characterization and composition analysis demonstrated that the metal nickel nanoparticles with the size of 1-2 nm were embedded into the pore of carbon spheres. It is helpful to prevent the agglomeration and falling off of metal nickel nanoparticles on the surface of carbon spheres. The adsorption performance of the carbon-supported metal nickel nanospheres for reactive brilliant yellow R-4GLN was studied by changing the pH value and initial concentration of the solution, adsorption time, adsorption temperature, and the amount of adsorbent. The carbon-supported metal nickel showed fast and efficient adsorption activity. After 5 min of adsorption, the removal efficiency of 10 mL 25 mg·mL<sup>-1</sup> reactive brilliant yellow R-4GLN was close to 100%. The carbon-supported metal nickel composite was reused 20 times, and the removal efficiency of dye remained above 98%. It also showed good adsorption performance on various reactive dyes with wide universality, which has a certain adsorption effect on most dyes with a high utilization value in wastewater treatment. Adsorption ; Nickel ; Metal ; Carbon fibers ; Materials science ; Nanoparticle ; Inorganic chemistry ; Chemical engineering ; Chemistry ; Composite number ; Organic chemistry ; Nanotechnology ; Metallurgy ; Composite material Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal ; Graphene and Nanomaterials Applications
Authors: James J. Race | Alex Heyam | Matthew A. Wiebe | J. Diego Garcia-Hernandez | Charlotte E. Ellis | Shixing Lei | Ian Manners | Andrew S. Weller
Source: Angewandte Chemie International Edition (article, 2022-11-17)
Field: Chemistry — Organic Chemistry

Polyphosphinoborane Block Copolymer Synthesis Using Catalytic Reversible Chain‐Transfer Dehydropolymerization An amphiphilic block copolymer of polyphosphinoborane has been prepared by a mechanism-led strategy of the sequential catalytic dehydropolymerization of precursor monomers, H<sub>3</sub> B ⋅ PRH<sub>2</sub> (R=Ph, n-hexyl), using the simple pre-catalyst [Rh(Ph<sub>2</sub> PCH<sub>2</sub> CH<sub>2</sub> PPh<sub>2</sub> )<sub>2</sub> ]Cl. Speciation, mechanism and polymer chain growth studies support a step-growth process where reversible chain transfer occurs, i.e. H<sub>3</sub> B ⋅ PRH<sub>2</sub> /oligomer/polymer can all coordinate with, and be activated by, the catalyst. Block copolymer [H<sub>2</sub> BPPhH]<sub>110</sub> -b-[H<sub>2</sub> BP(n-hexyl)H]<sub>11</sub> can be synthesized and self-assembles in solution to form either rod-like micelles or vesicles depending on solvent polarity. Copolymer ; Monomer ; Catalysis ; Chain transfer ; Oligomer ; Solvent polarity ; Polymer ; Polymer chemistry ; Micelle ; Amphiphile ; Chain (unit) ; Chemistry ; Solvent ; Vesicle ; Materials science ; Organic chemistry ; Aqueous solution ; Radical polymerization ; Membrane Advanced Polymer Synthesis and Characterization ; Covalent Organic Framework Applications ; Synthetic Organic Chemistry Methods
Authors: Wenjie Ou | Waqas Ahmed | Xiuxian Fu | Lu Wang | Li Jiannan | Yang Jie | Rana Muhammad Ammar Asghar | Mohsin Mahmood | Juha M. Alatalo | Muhammad Imtiaz | Weidong Li | Sajid Mehmood
Source: Bioinorganic Chemistry and Applications (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

The Adsorption Potential of Cr from Water by ZnO Nanoparticles Synthesized by <i>Azolla pinnata</i> Aqueous solutions containing toxic elements (TEs) (such as hexavalent chromium (Cr (VI)) can be toxic to humans even at trace levels. Thus, removing TEs from the aqueous environment is essential for the protection of biodiversity, hydrosphere ecosystems, and humans. For plant fabrication of zinc oxide nanoparticles (PF-ZnONPs), <i>Azolla pinnata</i> plants were used, and X-ray diffraction (XRD), energy dispersive spectroscopy (EDS), SEM, and FTIR techniques were used for the identification of PF-ZnONPs and ZnONPs, which were used to remove Cr (VI) from aqueous solution. A number of adsorption parameters were studied, including pH, dose, concentration of metal ions, and contact time. The removal efficiency of PF-ZnONPs for Cr (VI) has been found to be 96% at a time (60 min), 69.02% at pH 4, and 70.43% at a dose (10 mg·L<sup>-1</sup>). It was found that the pseudo-second-order model best described the adsorption of Cr (VI) onto PF-ZnONPs, indicating a fast initial adsorption via diffusion. The experimental data were also highly consistent with the Langmuir isotherm model calculations. Azolla ; Chemistry ; Adsorption ; Nanoparticle ; Nanotechnology ; Chemical engineering ; Botany ; Organic chemistry ; Materials science ; Biology Nanoparticles: synthesis and applications ; Extraction and Separation Processes ; Adsorption and biosorption for pollutant removal
Authors: Nady A. Fathy | Shaymaa El-Shafey
Source: International Journal of Environmental Science and Technology (article, 2022-03-30)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Carbon-based nanohybrid fabricated in-situ and boosted the adsorption of anionic reactive yellow dye Abstract The purpose of this research is to report a unique manipulation of producing carbon nanotubes/carbon xerogel (CNTs/CX) hybrid loaded with bimetallic catalysts of Fe–Ni via one-step chemical vapor deposition (CVD) of camphor. Active bimetallic catalysts were formed during carbonization of resorcinol–formaldehyde xerogel at 800 °C to form carbon xerogel (CX); meanwhile, the carbon gas was librated from camphor at 220 °C for 45 min. CX and CNTs/CX samples were analyzed using measurements of transmission electron microscope (TEM), X-ray diffraction tool (XRD) and Fourier transform infrared spectroscopy (FTIR). Further, the liquid-phase adsorption of a reactive yellow 160 (RY160) dye on CX and CNTs/CX samples and thermodynamic studies were investigated. TEM and XRD results revealed the formation of carbon nodules in CX combined with bundles of CNTs having outer diameters ranged from 40 to 80 nm in CNTs/CX. Adsorption of RY160 dye was highly relied on pH, temperature, initial dye concentration and contact time. Through kinetic modeling, pseudo-second-order kinetic model expressed closely the experimental data of RY160 adsorption. Equilibrium adsorption studies declared that the Freundlich model is the better with adsorption of RY160 on CNTs/CX due to it has heterogeneous surface character resulting from combination of CX and CNTs. Langmuir adsorption capacity (q L , mg/g) values exhibited that CNTs/CX sample have a superior adsorption of RY160 dye which were reached to 167 mg/g than that by CX (q L = 125 mg/g). Thereof, the produced CX and CNTs/CX samples present higher removal capacity and can be employed successfully for RY160 dye removal from a textile wastewater. Adsorption ; Carbon nanotube ; Materials science ; Fourier transform infrared spectroscopy ; Bimetallic strip ; Chemical engineering ; Langmuir ; Carbonization ; Carbon fibers ; Langmuir adsorption model ; Catalysis ; Nuclear chemistry ; Chemistry ; Nanotechnology ; Organic chemistry ; Composite material Supercapacitor Materials and Fabrication ; Aerogels and thermal insulation ; Carbon and Quantum Dots Applications
Authors: Steven A. Wilson | Ellen B. Stechel | Christopher L. Muhich
Source: Solid State Ionics (article, 2022-12-26)
Field: Materials Science — Materials Chemistry

Overcoming significant challenges in extracting off-stoichiometric thermodynamics using the compound energy formalism through complementary use of experimental and first principles data: A case study of Ba1-xSrxFeO3-δ Stoichiometry ; Thermodynamics ; Enthalpy ; Oxide ; Gibbs free energy ; Chemistry ; Physical chemistry ; Physics Thermal and Kinetic Analysis ; Electronic and Structural Properties of Oxides ; Chemical Looping and Thermochemical Processes