jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Juan Carlos Bravo | Juan J. Sirvent | José Carlos García-Vázquez | Andrés P. Bernabeu | J. Colomina Martínez | Roberto Fernández | Andrés Márquez | Sergi Gallego
Source: EPJ Web of Conferences (article, 2023-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Analysis of the recording of Fibonacci lenses using photopolymers with 3-D diffusion model In the present work, a 3-Dimensional diffusion model is proposed to predict the main properties of Diffractive Optical Elements (DOEs), recorded in photopolymers, including refractive index modulation and the evolution of the transverse intensity distribution. The model enables the selection of appropriate material characteristics based on the intended application of the DOE. Specifically, a PVA/AA photopolymer based on acrylamide is simulated using the proposed model, considering coverplating and index matching systems to mitigate the effects of thickness variation. In order to compare its properties using the suggested model, the simulation focuses on a Fibonacci Lens and the dependece of the intensity on the polymerization rate. Accordingly, axial intensity pattern is represented to prove the bifocal-behaviour of these diffractive lenses. Photopolymer ; Refractive index ; Diffusion ; Optics ; Polymerization ; Intensity (physics) ; Lens (geology) ; Materials science ; Fibonacci number ; Matching (statistics) ; Polymer ; Physics ; Mathematics ; Composite material ; Thermodynamics Liquid Crystal Research Advancements ; Orbital Angular Momentum in Optics ; Advanced Optical Imaging Technologies
Authors: Ahmed S. Abo Dena | Mariam Dhaou | Ibrahim M. El‐Sherbiny
Source: RSC Advances (article, 2023-01-01)
Field: Chemistry — Analytical Chemistry

Fluorescent molecularly imprinted polymer nanocomposite for solid-phase extraction and fluorimetric determination of hydrochlorothiazide We report herein a fluorescent molecularly imprinted polymer (FMIP) for the solid-phase extraction (SPE) and fluorimetric determination of hydrochlorothiazide (HCTZ) in water. The FMIP is based on fluorescent polystyrene nanoparticles embedded within a molecularly imprinted polyaniline (PANI) matrix. The operational adsorption parameters such as the initial HCTZ concentration, incubation time and the solution pH were found to influence the removal efficiency. At optimum conditions, a high adsorption capacity of the FMIP was found (2.08 mg g<sup>-1</sup>). Evidence of the adsorption process was confirmed by the change in the FMIP physicochemical properties measured by FTIR absorption spectroscopy and electron microscopy. Based on the regression <i>R</i><sup>2</sup> values and the consistently low values of the adsorption statistical error functions, equilibrium data were best fitted to both Freundlich and Temkin isotherms. Moreover, the pseudo-second-order kinetic model described the adsorption kinetics, and the mechanism of the adsorption process was explained by the intraparticle diffusion model. Upon studying adsorption thermodynamics, negative Δ<i>G</i> values (-26.18 kJ mol<sup>-1</sup> at room temperature) were obtained revealing that the adsorption process is spontaneous. Interestingly, the maximum adsorption capacity was obtained at 298 K, pH 7.0, and using a high HCTZ concentration, thus revealing the suitability of the proposed FMIP for easy and fast SPE of HCTZ. The FMIP showed an imprinting factor of 1.19 implying the selectivity over the corresponding FNIP. Eventually, the proposed FMIP was successfully applied to the spectrofluorimetric determination of HCTZ in aqueous samples with %recovery values close to 100%. Schematic ; Solid phase extraction ; Molecularly imprinted polymer ; Fluorescence ; Nanocomposite ; Chromatography ; Extraction (chemistry) ; Chemistry ; Polymer ; Hydrochlorothiazide ; Materials science ; Nanotechnology ; Organic chemistry ; Catalysis ; Selectivity Analytical chemistry methods development ; Pesticide Residue Analysis and Safety ; Electrochemical sensors and biosensors
Authors: Zhiyi Li | Jie Huang | Wei Wei | Fengxia Liu | Xiaofei Xu | Zhijun Liu
Source: SSRN Electronic Journal (preprint, 2023-01-01)
Field: Materials Science — Materials Chemistry

Fabrication of Composite Polymer Microcapsules Via the Supercritical Extraction of Pickering Emulsion Method: Insights into Emulsification and Extraction Pickering emulsion ; Extraction (chemistry) ; Emulsion ; Supercritical fluid ; Fabrication ; Polymer ; Composite number ; Materials science ; Supercritical fluid extraction ; Chromatography ; Chemical engineering ; Nanotechnology ; Polymer science ; Chemistry ; Composite material ; Organic chemistry ; Engineering Pickering emulsions and particle stabilization ; Innovative Microfluidic and Catalytic Techniques Innovation ; Phase Equilibria and Thermodynamics
Authors: Т. С. Кузнецова | A. E. Burakov | T. V. Pasko | И. В. Буракова | T. P. Dyachkova | A. E. Memetova
Source: IZVESTIYA VYSSHIKH UCHEBNYKH ZAVEDENIY KHIMIYA KHIMICHESKAYA TEKHNOLOGIYA (article, 2023-02-07)
Field: Chemistry — Spectroscopy

PHYSICO-CHEMICAL AND SORPTION PROPERTIES OF NANOCOMPOSITE AEROGELS BASED ON MODIFIED CARBON NANOTUBES AND GRAPHENE The paper presents the technology for obtaining nanocomposite aerogels based on oxidized carbon nanotubes (o-CNTs) and reduced graphene oxide (r-GO) modified with polyaniline and phenoldehyde resin. Aerogel was obtained in high-pressure autoclave among supercritical fluid - isopropanol. The complex diagnostic of synthesized nanocomposite was carried out by the methods of scanning and transmission electron microscopy, infrared spectroscopy, X-ray diffractometry, Raman spectroscopy. The parameters of the porous space were evaluated by adsorption of nitrogen. The resulting electron images indicate that the CNTs was as structural formers, concentrating on their surface graphene sheets. It should also be noted that in the samples, particles of spherical polyaniline were found. It was established that nanocomposite aerogel is a mesoporous material with a specific surface of 289 m2/g. A comparison of infrared and Raman spectra, as well as X-ray diffractograms of the initial materials with aerogel spectra was carried out. According to the results, the nanocomposite contains combined peaks of all source materials. After drying in the supercritical isopropanol media, the ordered structure of the carbon frame is preserved. Electronodononic oxygen and nitrogen-containing groups, which are identified according to the IR spectroscopy as part of the composite, can be active centers for adsorption of heavy metals due to the possibility of the formation of coordination bonds. The nanocomposite sorption activity was evaluated by the example of the heavy metals sorption, namely lead, from model aqueous solutions. To determine the contact time and the absorption mechanism, kinetic studies of adsorption were carried out in a limited volume. It was found that 99% of the pollutant was sorbed in the first 15 min with an achievement of the adsorption capacity of 350 mg/g. Using of pseudo-first and second-order models, the Elovich model and intra-particle diffusion models the adsorption mechanism were offered. For citation: Kuznetsova T.S., Burakov A.E., Pasko T.V., Burakova I.V., Dyachkova T.P., Memetova A.E. Physico-chemical and sorption properties of nanocomposite aerogels based on modified carbon nanotubes and graphene. ChemChemTech [Izv. Vyssh. Uchebn. Zaved. Khim. Khim. Tekhnol.]. 2023. V. 66. N 3. P. 66-76. DOI: 10.6060/ivkkt.20236603.6726. Carbon nanotube ; Graphene ; Nanocomposite ; Sorption ; Materials science ; Carbon fibers ; Aerogel ; Chemical engineering ; Nanotechnology ; Composite material ; Chemistry ; Organic chemistry ; Adsorption ; Composite number Aerogels and thermal insulation ; Supercapacitor Materials and Fabrication
Authors: É. Yu. Buchin | Yu. I. Denisenko
Source: Glass Physics and Chemistry (article, 2023-10-01)
Field: Materials Science — Materials Chemistry

Ion-Beam Synthesis of a Hidden Lead-Silicate Layer in Single-Crystal Silicon The features of the formation of a hidden lead-silicate insulating layer in silicon substrates are considered. To do this, ions of molecular oxygen and lead are sequentially implanted into them in an atomic ratio of 75 : 1 then annealing is carried out at a temperature of 1150°C in an environment of dry oxygen. The distribution of the implanted ions in the experimental samples is recorded by the method of secondary ion mass spectrometry. It is shown that the latent insulator is formed in the process of the spinodal decomposition of a solid solution of SiOx–PbOx in the form of a three-layer structure. Its middle part is silicon dioxide doped with lead ions and the side parts consist of a lead-silicate phase. A relaxation diffusion model is proposed to analyze the distribution profile of lead. Silicon ; Silicate ; Materials science ; Ion ; Annealing (glass) ; Analytical Chemistry (journal) ; Silicon dioxide ; Secondary ion mass spectrometry ; Doping ; Chemical physics ; Inorganic chemistry ; Chemistry ; Metallurgy ; Optoelectronics Silicon Nanostructures and Photoluminescence ; Ion-surface interactions and analysis ; Semiconductor materials and devices
Authors: D. V. Mayorov | E. K. Kopkova
Source: Inorganic Materials Applied Research (article, 2023-04-01)
Field: Materials Science — Materials Chemistry

Equilibrium and Kinetic Characteristics of the Sorption of Co(II), Cu(II), Sr(II), and Cs(I) Ions on Layered Mg–Al Double Hydroxides Mg–Al layered hydroxide of Mg4Al2(OH)12CO3·3H2O composition with hydrotalcite structure was obtained by solid-phase interaction of AlCl3·6H2O and MgCl2·6H2O with (NH4)2CO3. The sorption properties of the obtained sample with respect to nonferrous metal ions—Co2+, Cu2+, Sr2+, and Cs+—are investigated. Experimental data were processed using the Freundlich and Langmuir sorption equations. It is established that the sorption process of these ions is adequately described by the Langmuir monomolecular adsorption equation (the coefficients of determination R2 of the linear forms of the equations are 0.985–0.999. The capacities of the adsorption monolayer of the synthesized Mg–Al layered hydroxide sample were calculated, amounting to 2.13, 2.21, 1.88, and 3.48 mmol/g with respect to Co2+, Cu2+, Sr2+, and Cs+ ions, respectively, which is in good agreement with the values noted in international practice and the adsorption equilibrium constants. Morris–Weber and Boyd diffusion models, Lagergren pseudo-first-order models, and Ho and McKay pseudo-second-order models were used to model sorption kinetics. It is shown that the sorption process is most accurately described by a pseudo-second-order kinetic model and proceeds in a mixed diffusion mode involving not only the outer surface of the material but also the inner surface of its particles due to their porosity in the sorption process. The obtained values of the sorption capacity of the synthesized material indicate the prospects of its application for the extraction of Co2+, Cu2+, Sr2+, and Cs+ ions from industrial wastewater and for drinking water purification. Sorption ; Hydroxide ; Freundlich equation ; Adsorption ; Langmuir ; Hydrotalcite ; Chemistry ; Diffusion ; Layered double hydroxides ; Monolayer ; Ion ; Desorption ; Inorganic chemistry ; Langmuir adsorption model ; Thermodynamics ; Physical chemistry ; Organic chemistry ; Catalysis Layered Double Hydroxides Synthesis and Applications ; Chemical Synthesis and Characterization ; Magnesium Oxide Properties and Applications
Authors: Tanvir Ahmed | N. C. Fleming | Ayman I. Hawari
Source: SHILAP Revista de lepidopterología (article, 2023-01-01)
Field: Chemistry — Inorganic Chemistry

Effects of Hydrogen Bonding on Nuclear Data Development of Liquid Anhydrous HF Anhydrous Hydrogen Fluoride (HF) at high temperatures and pressures is used to process and manufacture nuclear fuel. As HF is often used directly with uranium, correct neutron thermal scattering cross sections are crucial to criticality safety applications. Classical molecular dynamics (CMD) simulation of the flexible HF system was used to create the thermal scattering law (TSL) and cross sections. The initial 2-site model is used in LAMMPS, and it can not capture the H-bond. To correctly represent the H-bond effects, a second, 3-site model was constructed in GROMACS. The 3-site model handled H-bonds by connecting a massless charge to the molecule. Key model parameters were compared to experimental data to verify the approach and models. To get the normalized VACF, the model was compared using hydrogen and fluorine bond length, density, potential energy, and diffusion coefficient. The phonon DOSs for both models were derived from the normalized VACF. DOSs were used to estimate the TSL (S(α,β)) and neutron thermal scattering cross sections for hydrogen in HF. The TSLs were evaluated using the FLASSH code with the Schofield diffusion model. It was observed that the representation of the hydrogen bonding changes the TSL's diffusional contributions. This is represented in the low energy scattering cross section, where intermolecular binding effects shift the cross section. Hydrogen bond ; Chemistry ; Intermolecular force ; Hydrogen fluoride ; Neutron scattering ; Scattering ; Hydrogen ; Anhydrous ; Molecular dynamics ; Diffusion ; Molecule ; Neutron ; Crystallography ; Chemical physics ; Atomic physics ; Physical chemistry ; Computational chemistry ; Thermodynamics ; Physics ; Nuclear physics ; Inorganic chemistry ; Organic chemistry ; Quantum mechanics Inorganic Fluorides and Related Compounds ; High-pressure geophysics and materials ; Nuclear Physics and Applications
Authors: Otoniel Anacleto Estrela Filho | Bryan Fernando Rivadeneira-Mendoza | Kevin Jhon Fernández-Andrade | Luis Ángel Zambrano-Intriago | Fausthon Fred da Silva | Rafael Luque | Fabiola DS. Curbelo | Joan Manuel Rodríguez-Díaz
Source: Environmental Research (article, 2023-11-20)
Field: Chemistry — Inorganic Chemistry

Imidazolate framework material for crude oil removal in aqueus media: Mechanism insight Crude oil ; Mechanism (biology) ; Chemistry ; Environmental chemistry ; Chemical engineering ; Business ; Biochemical engineering ; Petroleum engineering ; Engineering Metal-Organic Frameworks: Synthesis and Applications ; Enhanced Oil Recovery Techniques ; Petroleum Processing and Analysis
Authors: D A Nurani | Nabila Anisa | Irena Khatrin | Yasmin Yasmin | Grandprix T.M. Kadja | Yuni Krisyuningsih Krisnandi
Source: Preprints.org (preprint, 2023-12-21)
Field: Chemistry — Inorganic Chemistry

Breathable Iron-based MIL–88 Framework as Dyes Adsorbent in Aqueous Solution Metal-Organic Frameworks (MOFs) have been observed to exclusively eliminate dyes confined within their respective pores. In this investigation, the synthesis of a breathable MOF structure, MIL-88B(Fe), was pursued with the objective of circumventing restrictions on pore size to en-hance its adsorption capabilities. The synthesis of MIL-88B(Fe) was carried out via the assisted solvothermal method at 373 K using inexpensive yet environmentally benign FeCl3.6H2O, 1,4-benzenedicarboxylic acid and DMF as metal precursor, as linker and solvent, respectively. Furthermore, MOF was subjected to extensive analytical characterization using XRD, FT-IR spectroscopy, N2 gas sorption, TGA, and SEM. The experimental data showed that the utilization of MIL-88B(Fe) with a dose level of 5 mg for 180 mins at pH of 9 led to the highest levels of ad-sorption for both dyes with 162.82 mg g-1 for Methylene Blue (MB) and 144.65 mg g-1 for Rho-damine B (RhB), as a result of contrast molecular size between each dye. The Langmuir and Freundlich models demonstrate a correlation with isotherms, while the thermodynamic analysis demonstrated that MIL-88B(Fe) exhibits distinct endothermic and breathable properties. The ef-ficacy of MIL-88B(Fe) adsorbent for MB and RhB in aqueous solutions indicated exceptional performance, stability, and noteworthy reusability performance. Sorption ; Adsorption ; Aqueous solution ; Freundlich equation ; Langmuir ; Metal-organic framework ; Chemical engineering ; Endothermic process ; Solvent ; Materials science ; Chemistry ; Nuclear chemistry ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; X-ray Diffraction in Crystallography ; Synthesis of Tetrazole Derivatives
Authors: Çiğdem Öter
Source: Toxicology Research (article, 2023-10-30)
Field: Materials Science — Biomaterials

Removal of nafcillin from aqueous solution with green synthesis iron oxide nanoparticles In this study, iron oxide nanoparticles were synthesized from <i>Solanum nigrum L.</i> extract and used to remove nafcillin, which exhibits toxic properties in aqueous solutions. To understand the adsorption behavior of naphcillin on the nanoadsorbent, the optimum conditions, kinetics and isotherm of adsorption were studied in detail. It was found that the adsorption process was consistent with the pseudo-second order kinetic model and Langmuir's isothermal model. The FeONPs adsorbent achieved an adsorption capacity of 116.3 mg/g for nafcillin. It was also found that FeONPs retained ~90% of its adsorption capacity after five adsorption-desorption cycles. Apart from the fact that the nanoparticles synthesized in the study are composed of natural ingredients, <i>S. nigrum L</i>. which causes problems in plant cultivation, serves a useful purpose by being used in this method. The results show that this new nanoadsorbent provides an alternative option for the removal of pharmaceuticals and various pollutants in wastewater. Adsorption ; Aqueous solution ; Chemistry ; Nanoparticle ; Nafcillin ; Desorption ; Groundwater remediation ; Iron oxide ; Langmuir adsorption model ; Oxide ; Iron oxide nanoparticles ; Isothermal process ; Chemical engineering ; Nuclear chemistry ; Organic chemistry ; Environmental remediation ; Contamination Nanoparticle-Based Drug Delivery ; Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal
Authors: Zhixiang Lv | Xin Yang | Jihong Han | Yingyao Wang | Jiao Zou | Anqi Yang | Haoda Zhang | Nan He
Source: Adsorption Science & Technology (article, 2023-01-01)
Field: Chemistry — Organic Chemistry

Adsorption Characteristics and Electrochemical Behaviors of Methyl Blue onto Magnetic Mg<sub>x</sub>Co<sub>y</sub>Zn<sub>(1-x-y)</sub>Fe<sub>2</sub>O<sub>4</sub> Nanoparticles Magnetic Mg x Co y Zn (1-x-y) Fe 2 O 4 nanoparticles were successfully prepared by the rapid combustion approach, and SEM, XRD, VSM, EDX, and FTIR techniques were applied for their characterization. The influence of the element ratios (Mg 2+ , Co 2+ , and Zn 2+ ) in magnetic Mg x Co y Zn (1-x-y) Fe 2 O 4 nanoparticles on their properties was explored. To acquire a larger specific surface area for better adsorption of methyl blue (MB), magnetic Mg 0.4 Co 0.5 Zn 0.1 Fe 2 O 4 nanoparticles calcined at 400°C for 2 h with 25 mL anhydrous ethanol were selected, and their average particle size and the saturation magnetization were about 81.3 nm and 13.5 emu·g -1 , respectively. Adsorption kinetics models and adsorption isotherm models were applied to research the adsorption characteristics of MB onto magnetic Mg 0.4 Co 0.5 Zn 0.1 Fe 2 O 4 nanoparticles. The pseudo-second-order kinetics model ([Formula: see text]) and Temkin isotherm model ([Formula: see text]) were the most consistent with the data, indicating that the adsorption was the chemical multilayer adsorption mechanism, and the process was an exothermic reaction. The E of the Dubinin-Radushkevich (D-R) isotherm model was 0.2347 KJ·mol -1 , indicating the adsorption involved physical adsorption besides chemical adsorption. The [Formula: see text] and [Formula: see text] ([Formula: see text] KJ·mol -1 ) of the adsorption process of MB adsorbed onto magnetic Mg 0.4 Co 0.5 Zn 0.1 Fe 2 O 4 nanoparticles measured through the thermodynamic experiment were both less than 0, which proved that the process was a spontaneous exothermic reaction. The adsorption capacity of MB onto magnetic Mg 0.4 Co 0.5 Zn 0.1 Fe 2 O 4 nanoparticles increased with the pH of MB solution increasing from 2 to 4 at room temperature, and it had no significant change when the pH of MB solution was 4-12, while the relative removal rate was 98.75% of the first one after 2 cycles. The electrochemical impedance spectroscopy (EIS) and the cyclic voltammetry (CV) data further demonstrated that MB was adsorbed onto magnetic Mg 0.4 Co 0.5 Zn 0.1 Fe 2 O 4 nanoparticles. Adsorption ; Magnetic nanoparticles ; Nanoparticle ; Calcination ; Chemistry ; Nuclear chemistry ; Kinetics ; Fourier transform infrared spectroscopy ; Analytical Chemistry (journal) ; Materials science ; Chemical engineering ; Physical chemistry ; Nanotechnology ; Organic chemistry ; Catalysis ; Physics Nanomaterials for catalytic reactions ; Electrochemical sensors and biosensors ; Adsorption and biosorption for pollutant removal
Authors: Fatema Tuj Jahura | Farhana Khanam Ferdousi | M. Q. Ehsan | Mohammad Abul Hossain
Source: Research Square (preprint, 2023-06-09)
Field: Materials Science — Biomaterials

SEM evaluation to optimize the condition for the production of uniform chitosan nanoparticles from shrimp shells working as an effective adsorbent to acid red 1 Adsorption ; Chitosan ; Nanoparticle ; Chemical engineering ; Freundlich equation ; Langmuir ; Chemisorption ; Chemistry ; Particle size ; Endothermic process ; Langmuir adsorption model ; Nuclear chemistry ; Response surface methodology ; Materials science ; Nanotechnology ; Chromatography ; Organic chemistry ; Physical chemistry Nanocomposite Films for Food Packaging ; Adsorption and biosorption for pollutant removal ; Nanomaterials for catalytic reactions
Authors: Draksharapu Rammohan | Nanda Kishore | R. Uppaluri
Source: European Journal of Sustainable Development Research (article, 2023-01-26)
Field: Materials Science — Materials Chemistry

Kinetics and thermodynamics investigation of pyrolysis of butyl rubber tube waste Pyrolysis of butyl rubber tube waste was performed under an inert nitrogen gas environment for temperature ranging between 25 and 1,000 °C, by varying the heating rates (5, 10, 20, 35, and 55 °C min&lt;sup&gt;−1&lt;/sup&gt;). Five different iso-conversional approaches, namely, Differential Friedman, Ozawa-Flynn-Wall, Kissinger-Akahira-Sunuse, Distributed activation, and Starink, were employed to investigate the kinetics and thermodynamic parameters. The mean activation energy (&lt;i&gt;E&lt;/i&gt;&lt;i&gt;&lt;sub&gt;α&lt;/sub&gt;&lt;/i&gt;), and pre-exponential factor (&lt;i&gt;k&lt;sub&gt;o&lt;/sub&gt;&lt;/i&gt;) varied between 222.67 and 244.73 kJ mol&lt;sup&gt;-1&lt;/sup&gt; and 6.82×10&lt;sup&gt;21&lt;/sup&gt; and 2.73×10&lt;sup&gt;24&lt;/sup&gt; s&lt;sup&gt;-1 &lt;/sup&gt;respectively, for all iso-conversional approaches. From the kinetic investigation, a strong correlation co-efficient (R&lt;sup&gt;2&lt;/sup&gt;&amp;gt;0.97) was ascertained in the conversion range of up to α=0.8 for all the iso-conversational approaches. By thermodynamic analysis, the mean values of change in enthalpy and change in Gibbs free energy were 217.06-239.13 kJ mol&lt;sup&gt;-1 &lt;/sup&gt;and 185.12-218.11, kJ mol&lt;sup&gt;-1&lt;/sup&gt;, respectively. From the master plot analysis, diffusion model (D3), and several reaction order models (F1, F2, F3, and F5) were predicted throughout the conversion (0.1 to 0.8) limit at 20 °C min&lt;sup&gt;-1&lt;/sup&gt; for the pyrolysis of BRT. Chemistry ; Enthalpy ; Kinetics ; Activation energy ; Chemical kinetics ; Nitrogen ; Analytical Chemistry (journal) ; Gibbs free energy ; Nuclear chemistry ; Thermodynamics ; Physical chemistry ; Physics ; Organic chemistry Thermal and Kinetic Analysis ; Thermochemical Biomass Conversion Processes ; Petroleum Processing and Analysis