jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Shih-Chi Wang | E. Zoethout | M. van Kampen | T.W. Morgan
Source: Journal of Applied Physics (article, 2022-12-14)
Field: Materials Science — Materials Chemistry

Surface-limited deuterium uptake of Ru films under plasma exposure Blister formation has been an emerging research topic for extreme ultraviolet (EUV) mirrors exposed to hydrogen plasmas. Similar to plasma-facing materials in nuclear fusion reactors, it has been reported that blister formation in EUV mirrors is initiated by hydrogen uptake due to hydrogen ion or atom bombardment. However, the research so far has focused on Mo/Si multilayers exposed to only hydrogen ions or atoms, while the EUV mirror typically has a Ru capping layer facing hydrogen plasmas. We present experimental work to measure plasma-induced hydrogen uptake of Ru films. We bombarded our designed Ru-capped target with a low-temperature deuterium plasma and measured the deuterium retention using elastic recoil detection. Contrary to ion-driven deuterium uptake, the deuterium uptake rate of the Ru film had no dependence on the deuterium ion flux or energy after a period of plasma exposure. A reaction–diffusion model has been built to calculate the time evolution of deuterium retention, which well fits the experimental data. Based on this model, we conclude that the surface composition of the Ru film is the limiting factor for the deuterium uptake, which is seriously weakened when the surface is covered by Ru oxide. After the Ru oxide is reduced by the plasma, the uptake rate is predominantly driven by the deuterium surface coverage on metallic Ru. Our model also indicates that at the deuterium-populated Ru surface, deuterium has a low absorption barrier to penetrate the surface, which is supported by previously reported computational work. Deuterium ; Elastic recoil detection ; Hydrogen ; Plasma ; Chemistry ; Nuclear reaction analysis ; Fusion power ; Ion ; Analytical Chemistry (journal) ; Materials science ; Atomic physics ; Nuclear physics ; Physics Fusion materials and technologies ; Magnetic confinement fusion research ; Atomic and Molecular Physics
Authors: Carlos A. Ramı́rez
Source: Chemical Engineering Communications (article, 2022-05-19)
Field: Chemistry — Spectroscopy

Theoretical reassessment of the first Stefan diffusion column experiment with a two-component liquid phase, consisting of a high-density volatile solvent and a low-density nonvolatile diluent The Stefan column was designed in the 19th century to allow the experimental estimation of binary gas diffusion coefficients starting with a pure volatile liquid A placed at the bottom overlaid with a stagnant/inert gas B. A sweeping B stream was provided at the top to remove the diffused gas A. In 1959, Richardson first studied a two-component liquid mixture in the Stefan column. One of his systems, a high-density volatile liquid A (carbon tetrachloride) dissolved in a low-density nonvolatile liquid O (dibutyl phthalate), is of interest to our ongoing research efforts. He collected interfacial descent-time data in his single isothermal Stefan column experiment, and analyzed them with a diffusion transport model, which contained unnecessary assumptions and simplifications, to obtain the binary liquid diffusivity of A in O, DAO. The present study removes the major restrictions of the previous model, reanalyzing the reported data with an improved numerical diffusion model that includes realistic features of the one-dimensional transport problem and statistical information on the estimated DAO. The average ± standard deviation of DAO were 8.82E-10 ± 1.85E-15 m2/s (12 data points), with an error of −13.3% relative to the Richardson value. The new model also provides detailed insight on the diffusive transport dynamics of liquid A by predicting interfacial descent rates, instantaneous concentration profiles in the liquid phase, and the time-dependent fraction of the mass of A lost from the original solution. The model is valuable to chemical engineering researchers studying diffusion–evaporation phenomena and multicomponent distillation processes. Isothermal process ; Chemistry ; Thermodynamics ; Diffusion ; Thermal diffusivity ; Mass transfer ; Analytical Chemistry (journal) ; Chromatography ; Physics Adsorption, diffusion, and thermodynamic properties of materials ; Analytical Chemistry and Chromatography ; Phase Equilibria and Thermodynamics
Authors: E.E. Abdel‐Hady | Hamdy F. M. Mohamed | Sarah H.M. Hafez | Abdalla M. M. Fahmy | Abdelhamed Magdy | Aya S. Mohamed | Eman O. Ali | Hager R. Abd El-Hamed | Osama M. Mahmoud
Source: Research Square (preprint, 2022-12-12)
Field: Materials Science — Materials Chemistry

Textural Properties and Adsorption Behavior of Zn-Mg-Al Layered Double Hydroxide Upon Crystal Violet Dye Removal as a Low Cost, Effective, and Recyclable Adsorbent Abstract The preparation of adsorbents plays a vital part in the adsorption method. In particular, many adsorbents with high specific surface areas and unique shapes are essential for the adsorption strategy. In this study, a Zn-Mg-Al/layer double hydroxide (LDH) had been designed via a facile co-precipitation process. Adsorbent based on Zn-Mg-Al/LDH was utilized to remove crystal violet (CV) from the wastewater. The impacts of the initial dye concentration, pH, and temperature on CV adsorption performance were systematically examined. The adsorbents were analyzed both before and after adsorption using FTIR, XRD, and SEM. The roughness parameters and surface morphologies of the produced LDH were estimated using 3D SEM images. Under the best conditions (dose of adsorbent = 0.07 g and pH = 9), the maximum adsorption capacity has been achieved. Adsorption kinetics studies revealed that the reaction that led to the adsorption of CV dye onto Zn-Mg-Al/LDH was a pseudo-second-order model. Additionally, intraparticle diffusion suggests that Zn-Mg-Al/LDH has fast diffusion constant for CV molecules (0.251 mg/(g.min 1/2 )). Furthermore, as predicted by the Langmuir model, the maximal Zn-Mg-Al/LDH adsorption capacity of CV was 64.80 mg/g. The CV adsorption equilibrium parameter (RL) onto Zn-Mg-Al/LDH was 0.769, indicating that adsorption was favorable. The effect of temperature was performed at 25, 35, and 45 o C in order to establish the thermodynamic parameters ∆H o , ∆S o , and ∆G o . The computed values indicated exothermic and spontaneous adsorption processes. The study presented here might be used to develop new adsorbents with enhanced adsorption capabilities for the purpose of protecting the environment of water. ‎ Adsorption ; Crystal violet ; Hydroxide ; Diffusion ; Langmuir adsorption model ; Chemistry ; Fourier transform infrared spectroscopy ; Langmuir ; Kinetics ; Nuclear chemistry ; Materials science ; Inorganic chemistry ; Chemical engineering ; Organic chemistry Layered Double Hydroxides Synthesis and Applications ; Adsorption and biosorption for pollutant removal ; Nanomaterials for catalytic reactions
Authors: Guillaume Palaprat | Anne‐Françoise Mingotaud | Dominique Langevin | M. Mauzac | Jean‐Daniel Marty
Source: Polymer (article, 2022-02-12)
Field: Chemistry — Spectroscopy

Molecularly imprinted cholesteric materials for enhanced enantiomeric separation Chirality (physics) ; Enantiomer ; Materials science ; Molecular imprinting ; Sorption ; Phase (matter) ; Chemical physics ; Chemistry ; Stereochemistry ; Organic chemistry ; Selectivity ; Catalysis ; Adsorption ; Physics ; Chiral symmetry Analytical Chemistry and Chromatography ; Analytical chemistry methods development ; Mass Spectrometry Techniques and Applications
Authors: Pankaj Sarkar | Swagatam Sarkar | Dhiman Santra | Shanku Denrah | Mitali Sarkar
Source: Fine Chemical Engineering (article, 2022-07-25)
Field: Chemistry — Analytical Chemistry

Study of Isotherm and Kinetics for Remediation of Congo Red Using Nanocomposite Bead Cellulose-based nanocomposite (FeCNB) has been synthesized via sol-gel conversion for adsorptive remediation of Congo red, a carcinogenic and mutagenic azo dye, from water. The bead was characterized by Fourier transform infrared (FT-IR), scanning electron microscopy (SEM), field emission scanning electron microscopy (FESEM), energy dispersive X-ray analysis (EDAX) and transmission electron microscopy (TEM). The effect of adsorbent dose, pH, contact time, shaking speed, initial dye concentration and temperature was carried out in a batch adsorption study. The maximum removal of Congo red was found at pH 6.0, corresponding to the adsorbent dose of 1.0 gdm-3 and 90 min of contact time. The experimental data were analyzed using different isotherm and kinetic models. The data was fitted best to Langmuir isotherm model and pseudo-second-order kinetic model. The maximum adsorption capacity evaluated from Langmuir isotherm is 3.52 mgg-1 at 303 K. Thermodynamic study was carried out to evaluate the changes in Gibbs free energy (ΔG0 ), enthalpy (ΔH0 ) and entropy (ΔS0 ) of the dye-adsorbent interaction. The negative ΔG0 values at all temperatures suggested the spontaneous nature; the positive ΔH0 value indicated the endothermic nature and the positive ΔS0 indicated the increased randomness of the adsorption process. Desorption study found 0.1 (M) NaOH as the most suitable eluting agent for dye-loaded adsorbent. The adsorbent can be used up to five successive cycles of adsorption-desorption. Congo red ; Adsorption ; Langmuir adsorption model ; Endothermic process ; Desorption ; Gibbs free energy ; Nanocomposite ; Enthalpy ; Chemistry ; Scanning electron microscope ; Chemical engineering ; Materials science ; Nuclear chemistry ; Fourier transform infrared spectroscopy ; Analytical Chemistry (journal) ; Chromatography ; Nanotechnology ; Organic chemistry ; Thermodynamics ; Composite material Dye analysis and toxicity ; Adsorption and biosorption for pollutant removal
Authors: Masato Yamamura
Source: Journal of Coatings Technology and Research (article, 2022-09-07)
Field: Materials Science — Surfaces, Coatings and Films

Reaction-driven solvent transport in UV-curable phase-separating coatings Abstract We experimentally examined the time-evolutions of local compositions in photocurable, monomer-solvent-initiator ternary liquid film coatings using attenuated total-reflectance-Fourier transform infrared spectroscopy. The coatings exhibited phase separation upon UV exposure owing to the inherent partial miscibility between the solvent and the polymer. The solvent concentration at the bottom of the coating increased when exposed to UV light for 1 s from the top, showing a solvent transport along the irradiation direction. The differences in solvent concentration before and after UV exposure showed good agreement with model predictions based on stress-induced non-Fickian solvent mass transport. The solvent concentrations at the bottom remained constant in the case of discrete phase structures, whereas it exponentially decayed over time in bicontinuous phase structures. These results suggest that light-tunable microstructures enable the relaxation of the reaction-driven nonuniformity in solvent concentration distributions. Solvent ; Materials science ; Miscibility ; Phase (matter) ; Fourier transform infrared spectroscopy ; Ternary operation ; Polymer ; Chemical engineering ; Monomer ; Analytical Chemistry (journal) ; Composite material ; Organic chemistry ; Chemistry Surface Modification and Superhydrophobicity ; Advanced Polymer Synthesis and Characterization ; Electrowetting and Microfluidic Technologies
Authors: Daniel Cosano | Dolores Esquivel | Francisco J. Romero‐Salguero | César Jiménez‐Sanchidrián | José Rafael Ruiz
Source: International Journal of Environmental Research and Public Health (article, 2022-06-12)
Field: Materials Science — Materials Chemistry

Efficient Removal of Nonylphenol Isomers from Water by Use of Organo-Hydrotalcites The presence of potent organic endocrine-disrupting chemicals (EDCs) in natural aquifers can have adverse impacts on public health and the environment. 4-nonylphenol, one such EDC, can be efficiently removed from water by adsorption onto a clayey material. In this work, we created an effective sorbent for this purpose by using co-precipitation and subsequent ion-exchange to intercalate the organic anion deoxycholate into a Mg/Al hydrotalcite. Intercalating deoxycholate ions increased the organophilicity of the hydrotalcite surface. The solid was used to adsorb 4-nonylphenol at different pollutant concentrations and temperatures. The adsorption process was subjected to a kinetic study. Based on the results, the EDC was adsorbed by chemisorption. In addition, based on the equilibrium isotherms used for the process, the Freundlich model was the most accurate in reproducing the adsorption of 4-nonylphenol onto deoxycholate-intercalated hydrotalcite. Hydrotalcite ; Nonylphenol ; Adsorption ; Sorbent ; Chemistry ; Chemisorption ; Freundlich equation ; Intercalation (chemistry) ; Ion exchange ; Environmental chemistry ; Inorganic chemistry ; Organic chemistry ; Ion ; Catalysis Layered Double Hydroxides Synthesis and Applications ; Adsorption and biosorption for pollutant removal ; Phosphorus and nutrient management
Authors: Eddy Dib | Beatriz Bernardo‐Maestro | F. López Arbeloa | Joaquı́n Pérez-Pariente | Luis Gómez‐Hortigüela
Source: Dalton Transactions (article, 2022-01-01)
Field: Chemistry — Spectroscopy

A combination of proton spin diffusion NMR and molecular simulations to probe supramolecular assemblies of organic molecules in nanoporous materials In this work we show the use of high-resolution <sup>1</sup>H MAS NMR to distinguish between two kinds of aggregation states of (1<i>R</i>,2<i>S</i>)-ephedrine, a chiral organic structure directing agent, occluded within AFI-type microporous aluminophosphates. We investigate in particular the supramolecular assembly of the molecules through π⋯π type interactions of their aromatic rings when confined within the one-dimensional AFI channels. A series of high-resolution two-dimensional spin diffusion spectra combined with molecular simulations and DFT calculations allowed us to distinguish different aggregation states of ephedrine molecules and precisely estimate the distances between the aromatic rings and their closest protons inside the zeolite channels as a consequence of distinct proton spin diffusion profiles. Nanoporous ; Supramolecular chemistry ; Proton ; Molecule ; Spin diffusion ; Materials science ; Diffusion ; Chemical physics ; Proton NMR ; Organic molecules ; Spin (aerodynamics) ; Nanotechnology ; Nuclear magnetic resonance ; Chemistry ; Organic chemistry ; Physics ; Thermodynamics Advanced NMR Techniques and Applications ; Metal-Organic Frameworks: Synthesis and Applications ; NMR spectroscopy and applications
Authors: Nur Adeela Yasid | Ain Aqilah Basirun | Hartinie Marbawi
Source: Journal of Environmental Microbiology and Toxicology (article, 2022-12-31)
Field: Chemistry — Analytical Chemistry

Modelling the Kinetics of Tartrazine Sorption by Bottom Ash Bottom ash is the solid residue left over from municipal waste combustion or incineration in a Municipal Waste Incineration Furnace. Its use as a sorption agent, particularly for dye sorption, is a new and important application. Linearized adsorption kinetics has drawbacks such as inaccurate representation of the parameters' 95 percent confidence interval output, unbalanced attention to potential outliers, and magnification of errors may result in inaccurate parameter values. In this study, we used nonlinear regression to investigate 16 adsorption kinetics models of tartrazine by bottom ash. The pseudo-second order was the best model based on the Bias and Accuracy factor near unity, but based on other error function analysis, this model performs equally well with the exponential and fractal-like pseudo-second order based other error functions such as Root-Mean-Square Error (RMSE), adjusted coefficient of determination (adjR2), Marquardt’s percent standard deviation (MPSD), Bayesian Information Criterion (BIC), Hannan-Quinn Information Criterion (HQC), and especially the corrected Akaike Information Criterion (AICc) function as the absolute difference is 5 absolute unit making discriminatory activity difficult. Furthermore, because the pseudo-second order and exponential models have only two parameters, they are less complicated according to Occam's razor. Because the pseudo-second order model is more popular and has more applications than the less well-known exponential model, we chose it as the best model for tartrazine sorption to bottom ash. Kinetic analysis using the PSO model gave a value of equilibrium adsorption capacity, qe of 21.88 mg g-1 (95% confidence interval (C.I.), 20.93 to 22.84) and k2 (g/(mg.sec)) of 0.00002 (95%, C.I., 0.00001 to 0.00002). Sorption ; Mathematics ; Akaike information criterion ; Mean squared error ; Nonlinear regression ; Exponential function ; Statistics ; Tartrazine ; Linear regression ; Approximation error ; Outlier ; Chemistry ; Thermodynamics ; Applied mathematics ; Adsorption ; Regression analysis ; Mathematical analysis ; Physics ; Chromatography ; Organic chemistry Dye analysis and toxicity ; Water Quality Monitoring and Analysis
Authors: Andrey D. Poletayev | James A. Dawson | M. Saiful Islam | Aaron M. Lindenberg
Source: Nature Materials (preprint, 2022-07-28)
Field: Chemistry — Inorganic Chemistry

Defect-driven anomalous transport in fast-ion conducting solid electrolytes Fast ion conductor ; Ionic conductivity ; Chemical physics ; Ion ; Ionic bonding ; Diffusion ; Electrolyte ; Thermal conduction ; Materials science ; Conductivity ; Electrical conductor ; Ion transporter ; Nanotechnology ; Chemistry ; Physics ; Thermodynamics ; Electrode ; Physical chemistry Zeolite Catalysis and Synthesis ; Nanopore and Nanochannel Transport Studies ; Material Dynamics and Properties
Authors: Arja Paajanen | Paavo A. Penttilä | Aleksi Zitting | Jukka A. Ketoja
Source:  (article, 2022-01-01)
Field: Chemistry — Organic Chemistry

New Tools to Study Water Interactions of Microfibril Bundles: Molecular Modelling Based on Nanoscale Characterization The picture of the smallest structural units of wood fibres, that is, cellulose microfibrils and their bundles, has become more accurate during the last couple of decades, when information gained from several experimental characterisations has been drawn together. This work has been supported by computational methods that allow one to test the behaviour of postulated structures on the nanometre scale, and thus help in interpreting the experimental data. Bound water is an essential component in these models, as it affects both the structural swelling and the mechanical properties of the fibre wall nanostructure. Moreover, mechanisms on this scale can be expected to drive similar properties of macroscopic fibres. We suggest that several large-scale problems in papermaking and converting could be approached with atomistic molecular dynamics simulations for varied chemical compositions and external conditions. We demonstrate this by first showing that simulated moisture diffusion rates agree with measured ones at room temperature, and then determine diffusion rates at elevated temperatures that lack reliable experimental data. These predictions provide key knowledge for further development of high-temperature drying and pressing processes. The results are important also when linking material performance at varied external conditions to the composition of the fibres. Microfibril ; Characterization (materials science) ; Nanoscopic scale ; Materials science ; Nanotechnology ; Computer science ; Biological system ; Engineering ; Chemical engineering Surfactants and Colloidal Systems ; Enhanced Oil Recovery Techniques
Authors: J E Estrada | Elena Díaz | F. Domı́nguez-Adame
Source: Frontiers in Physics (article, 2022-12-14)
Field: Materials Science — Materials Chemistry

Electronic properties of topological rough nanowires for thermoelectrical performance We study the electronic states in topological nanowires of narrow-gap semiconductors, such as PbTe or SnTe, with rough surfaces, using a continuous two-band model. We calculate the subband structure and identify topological conducting states located at the surface of the nanowire. In addition, a novel approach to study a nanowire with rough surface demonstrates that the topological surface states are mostly confined in the widest areas of the nanowire. This effect leads to a flattening of the subbands, thus raising the effective mass of carriers. Finally, we analyze the thermoelectric properties of the topological nanowires. The reduction of the radius causes a noticeable enhancement of the thermoelectric efficiency due surface phonon scattering, as expected. However, we also observe that the appearance of topological surface states can play a detrimental role, reducing the thermoelectric efficiency. We conclude that, in addition to nanostructuring, the modulation of the radius of the nanowires, which partially suppress the conduction of the surface states, may be a potential strategy to improve the thermoelectric response of narrow-gap semiconductor nanowires. Nanowire ; Thermoelectric effect ; Materials science ; Surface states ; Flattening ; Topology (electrical circuits) ; Semiconductor ; Condensed matter physics ; Topological insulator ; Thermal conduction ; Scattering ; RADIUS ; Band gap ; Thermoelectric materials ; Phonon ; Surface (topology) ; Nanotechnology ; Optoelectronics ; Physics ; Quantum mechanics ; Geometry ; Mathematics Advanced Thermoelectric Materials and Devices ; Topological Materials and Phenomena ; Thermal properties of materials
Authors: Аrtem L. Kozlovskiy | Bauyrzhan K. Abyshev | Dmitriy I. Shlimas | Maxim V. Zdorovets
Source: Technologies (article, 2022-05-10)
Field: Materials Science — Ceramics and Composites

Study of Structural, Strength, and Thermophysical Properties of Li2+4xZr4−xO3 Ceramics The work is devoted to the study of technology that can be used to obtain lithium-containing ceramics of the Li2+4xZr4−xO3 type using the method of solid-phase synthesis combined with thermal annealing at a temperature of 1500 °C. A distinctive feature of this work is the preparation of pure Li2ZrO3 ceramics with a high structural ordering degree (more than 88%) and density (95–97% of the theoretical density). During the study, it was found that a change in the content of initial components for synthesis does not lead to the formation of new phase inclusions; however, an increase in the LiClO4·3H2O and ZrO2 components leads to changes in the size of crystallites and dislocation density, which lead to the strengthening of ceramics to external mechanical influences. The results of the measurements of thermophysical characteristics made it possible to establish that the compaction of ceramics and a decrease in porosity lead to an increase in the thermal conductivity coefficient of 3–7%. Materials science ; Ceramic ; Crystallite ; Compaction ; Annealing (glass) ; Porosity ; Composite material ; Thermal conductivity ; Grain size ; Mineralogy ; Metallurgy ; Chemistry Advanced ceramic materials synthesis ; Advancements in Battery Materials ; Microwave Dielectric Ceramics Synthesis