jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: K. I. Louw | Bronwyn H. Bradshaw‐Hajek | James M. Hill
Source: Nanomaterials (article, 2022-03-07)
Field: Chemistry — Inorganic Chemistry

Ferric Ion Diffusion for MOF-Polymer Composite with Internal Boundary Sinks Simple and economical ferric ion detection is necessary in many industries. An europium-based metal organic framework has selective sensing properties for solutions containing ferric ions and shows promise as a key component in a new sensor. We study an idealised sensor that consists of metal organic framework (MOF) crystals placed on a polymer surface. A two-dimensional diffusion model is used to predict the movement of ferric ions through the solution and polymer, and the ferric ion association to a MOF crystal at the boundary between the different media. A simplified one-dimensional model identifies the choice of appropriate values for the dimensionless parameters required to optimise the time for a MOF crystal to reach steady state. The model predicts that a large non-dimensional diffusion coefficient and an effective association with a small effective flux will reduce the time to steady-state. The effective dissociation is the most significant parameter to aid the estimation of the ferric ion concentration. This paper provides some theoretical insight for material scientists to optimise the design of a new ferric ion sensor. Ferric ; Materials science ; Dimensionless quantity ; Ion ; Metal-organic framework ; Polymer ; Dissociation (chemistry) ; Europium ; Diffusion ; Ferric ion ; Chemical engineering ; Inorganic chemistry ; Chemical physics ; Composite material ; Chemistry ; Thermodynamics ; Physical chemistry ; Organic chemistry ; Metallurgy ; Adsorption Metal-Organic Frameworks: Synthesis and Applications ; Molecular Sensors and Ion Detection ; Luminescence and Fluorescent Materials
Authors: Evan Kim | S. V. Dordevic
Source: arXiv (Cornell University) (preprint, 2022-09-07)
Field: Materials Science — Materials Chemistry

ScGAN: A Generative Adversarial Network to Predict Hypothetical Superconductors Despite having been discovered more than three decades ago, High Temperature Superconductors (HTSs) lack both an explanation for their mechanisms and a systematic way to search for them. To aid this search, this project proposes ScGAN, a Generative Adversarial Network (GAN) to efficiently predict new superconductors. ScGAN was trained on compounds in OQMD and then transfer learned onto the SuperCon database or a subset of it. Once trained, the GAN was used to predict superconducting candidates, and approximately 70\% of them were determined to be superconducting by a classification model--a 23-fold increase in discovery rate compared to manual search methods. Furthermore, more than 99\% of predictions were novel materials, demonstrating that ScGAN was able to potentially predict completely new superconductors, including several promising HTS candidates. This project presents a novel, efficient way to search for new superconductors, which may be used in technological applications or provide insight into the unsolved problem of high temperature superconductivity. Superconductivity ; Generative grammar ; Adversarial system ; Computer science ; Generative adversarial network ; Artificial intelligence ; Machine learning ; Physics ; Deep learning ; Condensed matter physics Machine Learning in Materials Science ; Topic Modeling ; Nuclear Physics and Applications
Authors: Morgan M. Cencer | Benjamin A. Suslick | Jeffrey S. Moore
Source: Tetrahedron (article, 2022-08-30)
Field: Materials Science — Materials Chemistry

From skeptic to believer: The power of models Cheminformatics ; Ignorance ; Skepticism ; Parallels ; Computer science ; Context (archaeology) ; Epistemology ; Data science ; Scientific modelling ; Chemical space ; Chemistry ; Artificial intelligence ; Philosophy ; Computational chemistry ; Engineering ; Drug discovery Machine Learning in Materials Science ; Scientific Computing and Data Management ; Genetics, Bioinformatics, and Biomedical Research
Authors: Ondrej Dyck | Jacob L. Swett | Charalambos Evangeli | Andrew R. Lupini | Jan A. Mol | Stephen Jesse
Source: Small Methods (article, 2022-03-01)
Field: Materials Science — Surfaces, Coatings and Films

Mapping Conductance and Switching Behavior of Graphene Devices In Situ (Small Methods 3/2022) Inside Back Cover In article number 2101245, Dyck and co-workers demonstrated that by using graphene as the deposition substrate, hydrocarbon contaminants primarily diffuse along the surface at high temperatures. This property enables a surface barrier to block the ingress of contaminant material. Usually, scaling direct-write lithography techniques to the atomic scale faces a significant challenge from unwanted contaminant materials. Here, a reaction-diffusion model is introduced to describe the observed diffusion. Graphene ; Materials science ; Substrate (aquarium) ; Scaling ; Diffusion ; Nanotechnology ; Conductance ; Lithography ; Deposition (geology) ; Diffusion barrier ; Block (permutation group theory) ; Optoelectronics ; Chemical physics ; Chemistry ; Condensed matter physics ; Physics ; Geology ; Layer (electronics) ; Thermodynamics Electron and X-Ray Spectroscopy Techniques
Authors: J. O. Osarumwense | O. Salokun | C. H. Udoka | F. Chris-Abey
Source: Journal of Chemical Society of Nigeria (article, 2022-06-24)
Field: Chemistry — Analytical Chemistry

EVALUATION OF THE EFFICIENCY OF EGGSHELL ASH AS PHOTOCATALYST FOR DECOLOURISATION OF AZO DYE USING SOLAR UTRA-VIOLET RADIATION Water pollution is one of the environmental challenges to be surmounted to avoid global public health hazard. Due to the complex chemical structure, azo dyes in industrial effluent have a long shelf life and are toxic to aquatic creatures even at low quantities. In this study, the decolourisation of azo dye, methylene blue (MB) using locally sourced photocatalyst, eggshell ash (ESA) under solar ultra-violet (UV) radiation was investigated. In order to test the photo-activities of ESA, a similar study was performed without sunlight. ESA was characterised using Fourier transform infrared (FTIR) spectroscopy. Maximum decolourisation efficiencies (96% with sunlight and 77% without sunlight) were recorded at contact time of 120 minutes and 1.5 g/dm3 of catalyst. The data obtained were fitted into kinetics models and adsorption isotherms. According to the findings, pseudo-second order kinetics model best described the process with rate constant of 0.1529 g/mg.min and regression value, R2 of 0.9934. Intra-particle diffusion model showed that the uptake of MB was more of film diffusion than the intra-particle diffusion. The adsorption isotherm fitted better into Langmuir isotherm with adsorption capacity of 0.0213 dm3/mg and R2 of 0.9957, while the Temkin isotherm indicates that the process was a physical adsorption as the heat of sorption value (0.0015 Kcal./mol.) was less than 1.0 kcal/mol. Generally, the study revealed that ESA was a suitable photocatalyst for the decolourisation of azo dyes under solar UV rays. Adsorption ; Photocatalysis ; Fourier transform infrared spectroscopy ; Nuclear chemistry ; Materials science ; Langmuir adsorption model ; Methylene blue ; Chemistry ; Chemical engineering ; Analytical Chemistry (journal) ; Environmental chemistry ; Catalysis ; Organic chemistry Dye analysis and toxicity ; Water Quality Monitoring and Analysis ; Water and Wastewater Treatment
Authors: Kosma Szutkowski | Dominika Tubacka | Patryk Florczak | Danuta Kruk
Source: The Journal of Physical Chemistry C (article, 2022-09-13)
Field: Chemistry — Spectroscopy

Long-Range Li-Ion 3D Diffusion in the High-Temperature Hexagonal Phase of LiBH<sub>4</sub> Studied by <sup>7</sup>Li Pulsed Field Gradient NMR and MD Simulations Lithium diffusion pathways have been determined in three dimensions using molecular dynamics simulations and 7Li pulsed-field gradient spin-echo (PGSE) NMR diffusometry. Lithium ions arrange in multiple hexagonally arranged and intertwined columns oriented at different angles on (001) surfaces. It has been found that lithium jumps are characterized by zig–zag patterns with the main diffusion tensor axis aligned along the [001] direction. Additional diffusion tensor dimensions appear in the (001) planes through multiple jumps along the [001] direction. The simulation results were confirmed by non-linear spin-echo attenuation in the 7Li PGSE NMR experiment and three-dimensional diffusion model developed for Li+-ion conductivity. The exact values of the main diffusion tensor components D⊥ = (D11 + D22)/2 and D∥ = D33 were derived from the uni-dimensional projection of diffusion tensor under macroscopic powder averaging condition. The single ionic jump in the [001] direction was related to D∥, while translation on the (001) plane required at least two jumps through the zig–zag path and related to D⊥. Lithium diffusion in the [001] direction is faster than that in the (001) planes. The activation energies for D⊥ and D∥ were determined between 105 and 130 °C and varied between 0.47 and 0.51 eV, which suggests that both diffusion coefficients are related to the same mechanism of the jump. Pre-exponential factors for D∥ and D⊥ were also determined and equal to 4.8 × 10–6 m2 s–1 for D∥ and 3.8 × 10–7 m2 s–1 for D⊥, respectively, which confirms that molecular translations between (001) surfaces are not performed in a single jump. Diffusion ; Ion ; Lithium (medication) ; Pulsed field gradient ; Atmospheric temperature range ; Chemistry ; Tensor (intrinsic definition) ; Diffusion MRI ; Phase (matter) ; Ionic conductivity ; Spin (aerodynamics) ; Analytical Chemistry (journal) ; Materials science ; Nuclear magnetic resonance ; Physics ; Thermodynamics ; Physical chemistry ; Electrolyte ; Geometry ; Mathematics Advanced NMR Techniques and Applications ; Hydrogen Storage and Materials ; Advanced Battery Materials and Technologies
Authors: И. И. Абрамов | В. А. Лабунов | Natallia V. Kalameitsava | Irina A. Romanova | I. Yu. Shcherbakova
Source:  (article, 2022-01-31)
Field: Materials Science — Materials Chemistry

Quantum drift-diffusion models for dual-gate field-effect transistors based on mono- and bilayer graphene At present, a great deal of interest is observed in devices based on two-dimentional (2D) materials, especially graphene, in the field of micro- and nanoelectronics. Graphene has robust hoheycomb lattice structure and unique properties such as ambipolarity, high carrier mobility, high conductivity. Nevertheless the properties of mono- and bilayer graphene are different. A significant difference in electrical characteristics of field-effect transistors (FETs) based on mono- and bilayer graphene was shown in few experimental works [1-3]. Note, that FET on bilayer graphene has demonstrated improved characteristics in comparison to FET on monolayer graphene [1,4,5]. Therefore a necessity to create models specifically for FETs on bilayer graphene appears. A tunable band gap is observed in the FET, when a perpendicular electrical field is applied to the bilayer graphene channel [6]. In the paper a quantum drift-diffusion model of FETs based on bilayer graphene is proposed. The model is a combination of electrical and physical models [7]. The mechanism of carrier transport along the bilayer graphene channel is considered. The electrostatic potential of the transistor channel is defined according to the band gap. Simulation of graphene dual-gate FET with channel length 4 µm is performed using the proposed model. Calculation of electrostatic potential of the investigated device structure was carried out. A good agreement with experimental data has been obtained for output characteristics of FETs based on monolayer graphene [8] using the developed model for this case. Different design parameters of FETs such as channel length, channel width, thickness of top- and back-gate dielectrics are used in the models. The proposed models of different FETs were included in the nanoelectronic devices simulation system NANODEV [9] developed at the BSUIR since 1995. Bilayer graphene ; Graphene ; Materials science ; Field-effect transistor ; Electron mobility ; Bilayer ; Band gap ; Optoelectronics ; Graphene nanoribbons ; Monolayer ; Transistor ; Nanotechnology ; Physics ; Voltage ; Chemistry ; Membrane Graphene research and applications ; Carbon Nanotubes in Composites ; Graphene and Nanomaterials Applications
Authors: Jianghua Xue | Enwen Zhu | Hengfeng Zhu | Dong-Ning Liu | Zhuqun Shi | Chuanxi Xiong | Quanling Yang
Source: Research Square (preprint, 2022-08-29)
Field: Materials Science — Biomaterials

Dye adsorption performance of nanocellulose beads with different carboxyl group content Abstract The problems caused by water pollution are increasingly serious, wastewater contains a lot of heavy metal ions, textile dyes, medicines, etc. However, most adsorption materials usually face problems such as inefficient recycling, high cost, and secondary pollution. As a natural polymer, cellulose has low cost, degradability and good biocompatibility. In this work, by changing the addition amount of sodium hypochlorite during 2,2,6,6-Tetramethylpiperidine-1-oxyl radical (TEMPO) oxidation, nanocellulose with different carboxyl content could be prepared, which is expected to be a good high-efficiency cationic adsorbent due to its rich in hydroxyl groups on the surface and negatively charged. Then the calcium chloride solution was used as the cross-linking agent to prepare nanocellulose beads (TOCNB) by the dropping solidification method. As the content of carboxyl groups increases, the Zeta potential value of the nanocellulose dispersion became increasingly negative. The nanocellulose beads all presented a good three-dimensional network porous structure. With the increase of carboxyl group content, the specific surface area increases from 173 m 2 g − 1 to 367 m 2 g − 1 , and the adsorption capacity for methylene blue (MB) also gradually strengthened. The saturated adsorption capacity of TOCNB on MB was calculated as high as 925.93 mg g − 1 . The nano cellulose bead was a cationic adsorbent with highly efficient adsorption and adjustable specific surface area, and the preparation method was simple, fast, efficient and green. Nanocellulose ; Adsorption ; Zeta potential ; Chemical engineering ; Cellulose ; Cationic polymerization ; Chemistry ; Materials science ; Polymer chemistry ; Organic chemistry ; Nanoparticle Advanced Cellulose Research Studies ; Adsorption and biosorption for pollutant removal ; Surface Modification and Superhydrophobicity
Authors: Pollyana Marcondes | Gisela Helou Rosas | Maria Elena Leyva González | Álvaro Antônio Alencar de Queiroz | Paulo Sérgio Marques
Source: Polímeros (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Poly(vinyl alcohol)/poly(glycerol) dendrimer hydrogel mediated green synthesis of silver nanoparticles In this paper, we report the synthesis and evaluation of a poly(vinyl alcohol)/poly(glycerol) dendrimer hydrogel incorporated with green synthesized silver nanoparticles (PVA/PGLD-AgNPs) using Cinnamomum verum extract as the reducting agent (Cz-extract). The Cz-extract was prepared using ultrasonic technique. UV-visible (UV-vis) spectra of Cz-extract confirmed the presence of cinnamaldehyde. PVA/PGLD-AgNPs films were prepared using 5, 10 and 20 mL of Cz-extract and characterized by UV-vis, Fourier transform infrared spectroscopy, Thermogravimetric analysis and X-ray diffraction (XRD). The surface plasmon resonance band in the UV-vis spectra confirmed the formation of AgNPs. XRD pattern confirmed the presence of silver, with average crystallite sizes calculated by Scherrer equal to 13.64 nm, 16.63nm and 20.27 nm for AgNPs prepared with 5 mL, 10 mL and 20 mL of Cz-extract, respectively. AgNPs release kinetic was studied by Korsmeyer- Peppas model. The antimicrobial results revealed that the PVA/PGLD-AgNPs hydrogels showed good antibacterial activity behavior against Escherichia coli. Vinyl alcohol ; Silver nanoparticle ; Nuclear chemistry ; Thermogravimetric analysis ; Fourier transform infrared spectroscopy ; Materials science ; Crystallite ; Polyvinyl alcohol ; Self-healing hydrogels ; Nanoparticle ; Polymer chemistry ; Chemistry ; Chemical engineering ; Organic chemistry ; Nanotechnology ; Polymer ; Composite material Nanoparticles: synthesis and applications ; Microplastics and Plastic Pollution ; Nanocomposite Films for Food Packaging
Authors: Wang Liao | Xinlei Long | Yuping Wei | Yao Xiao
Source: Research Square (preprint, 2022-01-17)
Field: Materials Science — Materials Chemistry

Novel Layered Double Hydroxides@Carboxymethyl Cellulose Composite Aerogel Towards Co(II) Absorption Aerogel ; Carboxymethyl cellulose ; Layered double hydroxides ; Composite number ; Cellulose ; Materials science ; Absorption (acoustics) ; Chemical engineering ; Composite material ; Chemistry ; Inorganic chemistry ; Organic chemistry ; Metallurgy ; Sodium ; Hydroxide Layered Double Hydroxides Synthesis and Applications ; Aerogels and thermal insulation ; Covalent Organic Framework Applications
Authors: Meisam Soleimani | Elham Boorboor Azimi | Mitra Mousavi | Jahan B. Ghasemi | Alireza Badiei
Source: Scientia Iranica (article, 2022-10-19)
Field: Chemistry — Organic Chemistry

The first study of adsorption of methylene blue by Black Titania nanoparticle in aqueous solution In this study, the elimination of methylene blue (MB) by adsorption on Black Titania (B-TiO2) in an aqueous solution in the dark room is investigated. Preparation of B-TiO2 was carried out via the reduction of white TiO2 by NaBH4 in a tube furnace under an inert gas atmosphere at 600°C. Characterization of the absorbent was carried out by XRD, N2 adsorption-desorption, SEM mapping, photoluminescence, EDX analysis, Zeta potential, DLS, and FT-IR. The maximum adsorption capacity of B-TiO2 was found to be 88.65 mg g−1. The rate-limiting step was the intra-particle diffusion stage. The maximum adsorption was observed under the conditions: 26 mg of the B-TiO2 at pH 6 and MB concentration of 10 mg L−1. It was demonstrated that B-TiO2 might be recycled six times with very good adsorption results while keeping its high removal efficiency. Adsorption ; Methylene blue ; Zeta potential ; Aqueous solution ; Nuclear chemistry ; Desorption ; Inert gas ; Nanoparticle ; Materials science ; Chemistry ; Chemical engineering ; Nanotechnology ; Photocatalysis ; Organic chemistry ; Catalysis ; Composite material Nanomaterials for catalytic reactions ; Recycling and Waste Management Techniques
Authors: Sneha Nayak | Chandrayan Vaman Rao | Srinivas Muttalik
Source: Research Square (preprint, 2022-01-21)
Field: Materials Science — Materials Chemistry

Exploring Bimetallic Au-Ag Core Shell Nanoparticles Reduced Using Leaf Extract of Ocimum Tenuiflorum as A Potential Antibacterial and Nanocatalytic Agent Abstract Biosynthesis of bimetallic Au-Ag core shell nanoparticle under ambient condition using Ocimum tenuiflorum ( Krishna Tulsi ) leaf extract is being reported for the first time. For the biosynthesized bimetallic core shell nanoparticles (OTAuAgNPs) visual and spectrophotometric analysis was performed. Development of a deep purple color suggested the creation of OTAuAgNPs. It was then validated by UV-Vis spectrophotometry within 4 hours of incubation showing a surface plasmon resonance peak at 560 nm. FESEM-EDAX, FT-IR, particle analyzer and XRD were the analytical techniques employed to characterize the biosynthesized OTAuAgNPs. Using a known antibiotic as a control, OTAuAgNPs had a substantial bacteriostatic effect against Gram +ve ( Bacillus subtilis ) and Gram -ve ( E.coli, Pseudomonas aeruginosa ) bacteria. The OTAuAgNPs showed good catalytic action for the adsorption of Coomassie brilliant blue R250 dye (CBB), confirmed by the reduction in absorbance maxima that is time dependant. A remarkable adsorption of CBB (94.79%) was attained within 120 min, and the results were best suited PSO and Elovich models with adsorption kinetic constant of 5.96E −04 g/mg.min and 37.81mg/g.min respectively. Further the toxicity studies of brilliant blue R250 dye and metabolite of CBB (post nano-remediated dye solution) was carried out on Vigna radiata (green gram) germination and growth. OTAuAgNPs as nano catalyst remediated water revealed that it was nontoxic. Thus an ecofriendly and cost effective approach for bimetallic nanoparticle synthesis could be further explored for removal of CBB from wastewater effluents. Bimetallic strip ; Ocimum ; Shell (structure) ; Nanoparticle ; Materials science ; Core (optical fiber) ; Traditional medicine ; Nanotechnology ; Chemistry ; Nuclear chemistry ; Catalysis ; Organic chemistry ; Medicine ; Composite material Nanoparticles: synthesis and applications ; Nanotechnology research and applications ; Medicinal Plants and Neuroprotection
Authors: Cansu KELEŞ | Meltem Sarıoğlu Cebeci | Ünsal Açıkel
Source: DergiPark (Istanbul University) (article, 2022-06-23)
Field: Materials Science — General Materials Science

INVESTIGATION of REMOVAL of METHYL VIOLET 2B DYE USING TEA WASTE NANOPARTICLES PRODUCED by GREEN SYNTHESIS METHOD This study investigates the usability of FeCl3 nanoparticles synthesized with tea waste by green synthesis method as an adsorbent in the removal of methyl violet 2B, a widely used cationic dyestuff, from wastewater.Characterization analyzes of FeCl3 nanoparticles synthesized with tea waste were performed with SEM/EDX and FTIR.pH, adsorbent dose, initial dyestuff concentration parameters were studied in batch system and optimum conditions were determined. According to the experimental results, the best adsorption efficiency was obtained at the pH of 4.5, adsorbent dose of 1 g/L and initial dyestuff of 50 mg/L.Equilibrium data obtained using different initial dyestuff concentrations and temperatures were applied to the Freundlich, Langmuir, Dubinin-Radushkevich and Temkin adsorption isotherms. The experimental results best fitted to the Langmuir isotherm. The separation factor (RL) calculated using Langmuir isotherm equations is between 0 and 1 at all temperatures, also showing that adsorption fits the isotherm.In kinetic studies, experiments were performed at an initial dye concentration of 50 mg/L and the adsorption was found that adsorption was in fiting the pseudo second order kinetic model. Negative ΔG values (-5.703, -5.226, -5.148 kj/mol) determined in thermodynamic studies showed that adsorption was spontaneous and feasible. A negative ΔH value (-13.898 kj/mol) means adsorption is exothermic.It has been shown that FeCl3 nanoparticles synthesized with tea waste can be used as an effective adsorbent in the removal of methyl violet 2B from aqueous solutions with approximately 80% efficiency. Green tea ; Nanoparticle ; Nuclear chemistry ; Brilliant green ; Chemistry ; Pulp and paper industry ; Waste management ; Materials science ; Organic chemistry ; Nanotechnology ; Food science ; Engineering Material Properties and Applications