jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Manuel Algarra | Shehdeh Jodeh | Israa Aqel | Ghadir Hanbali | Smaail Radi | Saïd Tighadouini | Raed Alkowni | Juan Soto | Subhi Samhan | Savaş Kaya | Konstantin P. Katin
Source: Chemosensors (article, 2022-02-11)
Field: Chemistry — Organic Chemistry

Phenylamine/Amide Grafted in Silica as Sensing Nanocomposites for the Removal of Carbamazepine: A DFT Approach This study aimed to remove carbamazepine from aqueous solutions, using functional silica phenylamine (SiBN), which is characterized and showed excellent chemical and thermal stability. Adsorbents based on silica were developed due to their unusually large surface area, homogenous pore structure, and well-modified surface properties, as silica sparked tremendous interest. It was determined to develop a novel silica adsorbent including phenylamine and amide (SiBCON). The adsorbents obtained were analyzed by various spectroscopy devices, including SEM, FT-IR and TGA analysis. The maximum removal rates for carbamazepine were 98.37% and 98.22% for SiBN and SiBCON, respectively, when optimized at room temperature, pH 9.0, initial concentration of 10 mg·L−1 and contact time of 15 min. Theoretical tools are widely used in the prediction of the power of interactions between chemical systems. The computed data showed that new amine modified silica is quite effective in terms of the removal of carbamazepine from aqueous solution. Calculation binding energies and DFT data showed that there is a powerful interaction between amine-modified silica and carbamazepine. Amine gas treating ; Adsorption ; Nanocomposite ; Amide ; Aqueous solution ; Thermal stability ; Chemistry ; Mesoporous silica ; Chemical engineering ; Carbamazepine ; Materials science ; Organic chemistry ; Nanotechnology ; Mesoporous material ; Catalysis Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal ; Covalent Organic Framework Applications
Authors: Hoda A. Elsawy | Yomna G. Emam | Dalia A. Ali
Source: Journal of Southwest Jiaotong University (article, 2022-12-30)
Field: Chemistry — Analytical Chemistry

KINETICS AND ISOTHERM STUDIES FOR ADSORPTION OF METHYL ORANGE DYE FROM AQUEOUS SOLUTIONS USING HYDROXYAPATITE Excessive amount of dyes in the discharged wastewater from the textile industry becomes a severe problem in water pollution due to the presence of unruly toxic organic compounds. Dyes are highly toxic and carcinogenic compounds that cause extremely harmful effects on the on the human health. The adsorption method is considered one of the best methods for dye removal from wastewater because of its availability, low cost, stability, large surface area to volume ratio and high adsorption capacity. In this article, hydroxyapatite (HAP) was used as a solid adsorbent for the removal of methyl orange (MO) dye from aqueous solutions. Fourier Transform Infrared (FTIR) surface characterization test was performed before and after the adsorption process, ensuring the adsorption of the MO dye successfully using HAP. Adsorption kinetics and isotherms were studied for this adsorption system to predict the adsorption mechanism. Additionally, the effects of changing pH of solution, initial MO dye concentration, of adsorbent dose and contact time on the adsorption process efficiency were studied. The maximum adsorption efficiency for MO dye from aqueous solutions (88.3%) was achieved at the optimum operating conditions of contact time = 90 min, pH = 4, initial dye concentration = 0.5 mg/L and adsorbent dose = 2 g/L. Adsorption ; Aqueous solution ; Wastewater ; Chemistry ; Methyl orange ; Kinetics ; Fourier transform infrared spectroscopy ; Nuclear chemistry ; Industrial wastewater treatment ; Chemical engineering ; Inorganic chemistry ; Organic chemistry ; Waste management ; Catalysis ; Photocatalysis Dye analysis and toxicity
Authors: Wenbo Sun | Dugang Guo
Source: Mathematical Problems in Engineering (article, 2022-09-09)
Field: Materials Science — Polymers and Plastics

Design of Three-Dimensional Pleated Clothing Pattern Based on Computer Animation Technology With the improvement of people's living standards, people's pursuit of clothing is becoming more and more diverse. As the main way to shape the external curve of the human body and reflect the texture of clothing materials, pleating technology is widely used in clothing. Different wrinkle expression techniques can often be seen in garment production and press conferences. Many designers are inseparable from the use of folding technology in their creation. The decoration of clothing is also constantly enriched. Diversified and multitype fabrics will bring great differences and influence to clothing and even affect the trend. Based on the computer animation technology, through the analysis of the principle of three-dimensional folds, this paper explores the formation of geometric patterns from two-dimensional plane fabric laying to three-dimensional, mainly through the techniques of pleating, kneading, lattice pleating, and pleating, so as to knead, stack or stack the fabrics orderly or randomly and naturally. The folded intersection area and nonfolded area are formed to form the basis of three-dimensional geometric folds. The simulation results show that the computer animation technology can effectively support the three-dimensional fold garment pattern design, select different materials for regional folding, present obvious three-dimensional geometric pattern folds, understand the expression forms of folds, and explain the application of folds in garment design, so as to provide some reference for fold garment design. Clothing ; Animation ; Geometric pattern ; Computer science ; Folding (DSP implementation) ; Computer graphics (images) ; Engineering drawing ; Geometry ; Mechanical engineering ; Mathematics ; Engineering ; Geometric shape ; Geography Textile materials and evaluations
Authors: Kannasoot Kanokkanchana | Kristina Tschulik
Source: The Journal of Physical Chemistry Letters (article, 2022-10-21)
Field: Chemistry — Electrochemistry

Electronic Circuit Simulations as a Tool to Understand Distorted Signals in Single-Entity Electrochemistry Electrochemical analysis relies on precise measurement of electrical signals, yet the distortions caused by potentiostat circuitry and filtering are rarely addressed. Elucidation of these effects is essential for gaining insights behind sensitive low-current and short-duration electrochemical signals, e.g., in single-entity electrochemistry. We present a simulation approach utilizing the Electrical Simulation Program with Integrated Circuit Emphasis (SPICE), which is extensively used in electronic circuit simulations. As a proof-of-concept, we develop a universal electrical circuit model for single nanoparticle impact experiments, incorporating potentiostat and electronic filter circuitry. Considering these alterations, the experimentally observed transients of silver nanoparticle oxidation were consistently shorter and differently shaped than those predicted by established models. This reveals the existence of additional processes, e.g., migration, partial or asymmetric oxidation. These results highlight the SPICE approach's ability to provide valuable insights into processes occurring during single-entity electrochemistry, which can be applied to various electrochemical experiments, where signal distortions are inevitable. Potentiostat ; Spice ; Equivalent circuit ; Electrochemistry ; Computer science ; Electronic circuit ; SIGNAL (programming language) ; Electronic engineering ; Electrochemical cell ; Electrical engineering ; Chemistry ; Electrode ; Voltage ; Engineering Electrochemical Analysis and Applications ; Electrochemical sensors and biosensors ; Conducting polymers and applications
Authors: Gabriel Garcia Carvalho | S. Eugénio | Teresa M. Silva | M.F. Montemor
Source: Batteries (article, 2022-04-18)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Simulation of the Electrochemical Response of Cobalt Hydroxide Electrodes for Energy Storage Cyclic Voltammetry is an analysis method for characterizing the behaviors of electrochemically active materials by measuring current through defined potential sweeps. The current–potential relationship depends on key variables such concentration of electrolyte, electron-transfer rate, and the distance and time of species in relation to the electroactive surface of the material. A MATLAB® simulation was developed on a diffusion and kinetics basis, simulating the equations of Fick’s second law and Butler–Volmer, respectively, towards understanding the energy-storage mechanisms of cobalt hydroxide electrodes. The simulation was compared to a real cobalt hydroxide system, showing an accurate approximation to the experimentally obtained response and deviations possibly related to other physical/chemical processes influencing the involved species. Hydroxide ; Diffusion ; Cobalt ; Electrochemistry ; Electrode ; Electrolyte ; Voltammetry ; Materials science ; Current (fluid) ; Cobalt hydroxide ; MATLAB ; Energy storage ; Cyclic voltammetry ; Electrochemical kinetics ; Response time ; Analytical Chemistry (journal) ; Inorganic chemistry ; Thermodynamics ; Chemistry ; Computer science ; Power (physics) ; Physical chemistry ; Physics ; Metallurgy ; Environmental chemistry Supercapacitor Materials and Fabrication ; Conducting polymers and applications ; Advanced battery technologies research
Authors: Jinsheng Wang | Weihai Cai | Rui Zuo | Can Du
Source: International Journal of Environmental Research and Public Health (article, 2022-08-12)
Field: Chemistry — Inorganic Chemistry

A Study of Sr Sorption Behavior in Claystone from a Candidate High-Level Radioactive Waste Geological Disposal Site under the Action of FeOOH Colloids Colloids have a significant influence on the migration of nuclides in claystone, which is an important geological barrier. The sorption of strontium on claystone in the presence of FeOOH colloids was investigated in samples from the Suhongtu site, a candidate high-level radioactive waste disposal site in China. The effects of colloid amount, solid content, and pH were investigated by batch tests, and the sorption reaction mechanism was analyzed by kinetic modeling and microscopic characterization techniques. The results indicate that the sorption of Sr by claystone increased with the solids content, and the claystone had a stronger Sr sorption capacity under alkaline conditions. The Sr sorption kinetics were best described by the pseudo-first-order and pseudo-second-order models, which revealed that the progress is affected by physical diffusion and chemical sorption. Furthermore, the microscopic characterization results demonstrate that cation exchange reactions and surface complex reactions are the main sorption mechanisms for Sr sorption on claystone. Ca and Mg plasmas in claystone minerals can have cation replacement reactions with Sr, and functional groups such as -OH and [CO<sub>3</sub>]<sup>2-</sup> can have complexation reactions with Sr to adsorb Sr on the surface of the claystone. Additionally, the presence of the FeOOH colloid inhibited the sorption effect of claystone slightly. The FeOOH colloid could occupy sorption sites on the claystone surface, which reduces the activity of the functional groups and inhibits the sorption of Sr on claystone. Sorption ; Colloid ; Chemistry ; Radioactive waste ; Strontium ; Adsorption ; Clay minerals ; Inorganic chemistry ; Environmental chemistry ; Chemical engineering ; Mineralogy ; Nuclear chemistry ; Organic chemistry Radioactive element chemistry and processing ; Chemical Synthesis and Characterization ; Geochemistry and Elemental Analysis
Authors: Sh. Otajonov | B. Eshchanov | A. Isamatov
Source: Ukrainian Journal of Physics (article, 2022-02-03)
Field: Chemistry — Organic Chemistry

On Possible Models of Thermal Motion of Molecules and Temperature Effect on Relaxation of Optical Anisotropy in Bromine Benzene The temperature curve of the contour shape of the depolarized part of molecular scattering of light has been measured in liquid bromine benzene. It has been shown that the regularities observed in the scattering can be interpreted with a mechanism of retarded rotation of liquid molecules with regard for the specificity of the intermolecular interaction in bromine benzene. Bromine ; Benzene ; Intermolecular force ; Anisotropy ; Molecule ; Relaxation (psychology) ; Materials science ; Chemical physics ; Thermal ; Scattering ; Thermal motion ; Rotation around a fixed axis ; Rotation (mathematics) ; Molecular physics ; Chemistry ; Thermodynamics ; Optics ; Physics ; Organic chemistry ; Classical mechanics Chemical Thermodynamics and Molecular Structure ; Complex Systems and Dynamics ; History and advancements in chemistry
Authors: Yiran Wang | Yimin Gao | Yilei Fan
Source: Coatings (article, 2022-11-15)
Field: Materials Science — Materials Chemistry

Interfacial Modification of Ti3AlC2/Cu Composites by Multi-Arc Ion Plating Titanium Cu matrix composites reinforced with Ti3AlC2 ceramics can be applied for electrical contact materials, such as vacuum contact material or a pantograph slide plate. However, Ti3AlC2 particles substantially decomposed because lattice diffusion is the main way that Al atoms diffused into the Cu matrix and were uniformly distributed. In order to suppress the decomposition of Ti3AlC2 ceramics and improve the properties of Ti3AlC2/Cu composites, the surface of Ti3AlC2 was modified by multi-arc ion plating Ti. The results shows that, with the volume fraction increasing of Ti3AlC2, the decomposition of Ti3AlC2 is exacerbated and the lattice constant of Cu(Al) solid solution is bigger. In the meanwhile, the structure of Ti3AlC2 changes from dispersed granules to flakes, then to a continuous network. Multi-arc ion plating Ti effectively inhibits the diffusion of Al atoms into Cu matrix. The Ti coating reacts with Cu and generates CuxTi in the interface between the Cu and Ti coating, which inhibits the diffusion of Al atoms so as to inhibit decomposition., the inhibition of decomposition of Ti3AlC2 ceramics weakened solid solution strengthening and decreased the content of hard phase TiCx. Furthermore, the good mutual diffusion between CuxTi layer and Cu effectively improves the interfacial bonding strength. Materials science ; Composite material ; Ceramic ; Titanium ; Coating ; Decomposition ; Diffusion ; Lattice constant ; Metallurgy MXene and MAX Phase Materials ; Aluminum Alloys Composites Properties ; Advanced Welding Techniques Analysis
Authors: J. Toribio | Miguel Lorenzo
Source: Materials (article, 2022-12-19)
Field: Materials Science — Metals and Alloys

On the Use of Multi-Step Dies for Improving the Performance against Hydrogen Embrittlement of Cold Drawn Prestressing Steel Wires The main cause of in-service failure of cold drawn wires in aggressive environments is hydrogen embrittlement (HE). The non-uniform plastic strains and residual stresses generated after cold drawing play a significant role in the matter of HE susceptibility of prestressing steels. In this paper, a new and innovative design of the drawing scheme is developed, geared towards the reduction in both manufacturing-induced residual stresses and plastic strains. To achieve this goal, three innovative cold drawing chains (consisting in diverse multi-step dies where multiple diameter reductions are progressively carried out in a single die) are numerically simulated by the finite element (FE) method. From the residual stress and plastic strain fields revealed from FE numerical simulations, hydrogen accumulation for diverse times of exposure is obtained by means of FE simulations of the hydrogen diffusion assisted by stress and strains. Thus, an estimation of the HE susceptibility of the cold drawn wires after each process was obtained. Results reveal that cold drawn wire using multi-step dies exhibits lower stress and strain states nearby the wire surface. This reduction causes a decrease in the hydrogen concentration at the prospective damage zones, thereby improving the performance of the prestressing steel wires in hydrogenating environments promoting HE. Thus, the optimal wire drawing process design is carried out using special dies with several reductions per die. Materials science ; Wire drawing ; Hydrogen embrittlement ; Hydrogen ; Residual stress ; Embrittlement ; Die (integrated circuit) ; Metallurgy ; Finite element method ; Cold forming ; Stress (linguistics) ; Plasticity ; Composite material ; Diffusion ; Structural engineering ; Corrosion ; Engineering Hydrogen embrittlement and corrosion behaviors in metals ; Corrosion Behavior and Inhibition ; Welding Techniques and Residual Stresses
Authors: Giovanni Nastasi | Vittorio Romano
Source: Journal of Mathematics in Industry (article, 2022-01-24)
Field: Materials Science — Materials Chemistry

Drift-diffusion models for the simulation of a graphene field effect transistor Abstract A field effect transistor having the active area made of monolayer graphene is simulated by a drift-diffusion model coupled with the Poisson equation. The adopted geometry, already proposed in (Nastasi and Romano in IEEE Trans. Electron. Devices 68:4729–4734, 2021, 10.1109/TED.2021.3096492 ), gives a good current-ON/current-OFF ratio as it is evident in the simulations. In this paper, we compare the numerical simulations of the standard (non-degenerate) drift-diffusion model, that includes the Einstein diffusion coefficient, with the degenerate case. Diffusion ; Degenerate energy levels ; Graphene ; Current (fluid) ; Transistor ; Field (mathematics) ; Electron ; Monolayer ; Physics ; Computational physics ; Condensed matter physics ; Statistical physics ; Materials science ; Quantum mechanics ; Mathematics ; Nanotechnology ; Thermodynamics Graphene research and applications ; Quantum and electron transport phenomena ; Advancements in Semiconductor Devices and Circuit Design
Authors: Laura Guasco | Yury Khaydukov | Gideok Kim | T. Keller | Alexeï Vorobiev | Anton Devishvili | P. Wochner | G. Christiani | Г. Логвенов | B. Keimer
Source: Advanced Materials (article, 2022-07-11)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Emergent Magnetic Fan Structures in Manganite Homojunction Arrays Devices with tunable magnetic noncollinearity are important components of superconducting electronics and spintronics, but they typically require epitaxial integration of several complex materials. The spin-polarized neutron reflectometry measurements on La<sub>1-x</sub> Sr<sub>x</sub> MnO<sub>3</sub> homojunction arrays with modulated Sr concentration reported herein have led to the discovery of magnetic fan structures with highly noncollinear alignment of Mn spins and an emergent periodicity twice as large as the array's unit cell. The neutron data show that these magnetic superstructures can be fully long-range ordered, despite the gradual modulation of the doping level created by charge transfer and chemical intermixing. The degree of noncollinearity can be effectively adjusted by low magnetic fields. Notwithstanding their chemical and structural simplicity, oxide homojunctions thus show considerable promise as a platform for tunable complex magnetism and as a powerful design element of spintronic devices. Homojunction ; Spintronics ; Materials science ; Magnetism ; Neutron reflectometry ; Heterojunction ; Optoelectronics ; Nanotechnology ; Condensed matter physics ; Ferromagnetism ; Neutron ; Neutron scattering ; Physics Magnetic and transport properties of perovskites and related materials ; Electronic and Structural Properties of Oxides ; Advanced Condensed Matter Physics
Authors: Xinyue Evelyn Zhao | Long‐Qing Chen | Wenrui Hao | Yanxiang Zhao
Source: Communications on Applied Mathematics and Computation (article, 2022-11-29)
Field: Materials Science — Materials Chemistry

Bifurcation Analysis Reveals Solution Structures of Phase Field Models Bifurcation ; Field (mathematics) ; Phase (matter) ; Homotopy analysis method ; Allen–Cahn equation ; Phase field models ; Continuation ; Statistical physics ; Computer science ; Applied mathematics ; Mathematics ; Homotopy ; Nonlinear system ; Physics ; Pure mathematics Solidification and crystal growth phenomena ; Fluid Dynamics and Thin Films ; Advanced Mathematical Modeling in Engineering
Authors: Eric Parsonnet | Lucas Caretta | Vikram Nagarajan | Hongrui Zhang | Hossein Taghinejad | Piush Behera | Xiaoxi Huang | Pravin Kavle | Abel A. Fernandez | Dmitri E. Nikonov | Hai Li | Ian Young | James G. Analytis | R. Ramesh
Source: Physical Review Letters (article, 2022-08-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Nonvolatile Electric Field Control of Thermal Magnons in the Absence of an Applied Magnetic Field Spin transport through magnetic insulators has been demonstrated in a variety of materials and is an emerging pathway for next-generation spin-based computing. To modulate spin transport in these systems, one typically applies a sufficiently strong magnetic field to allow for deterministic control of magnetic order. Here, we make use of the well-known multiferroic magnetoelectric, BiFeO_{3}, to demonstrate nonvolatile, hysteretic, electric-field control of thermally excited magnon current in the absence of an applied magnetic field. These findings are an important step toward magnon-based devices, where electric-field-only control is highly desirable. Magnon ; Electric field ; Multiferroics ; Magnetic field ; Condensed matter physics ; Spin (aerodynamics) ; Field (mathematics) ; Physics ; Thermal ; Materials science ; Ferromagnetism ; Optoelectronics ; Dielectric ; Ferroelectricity ; Quantum mechanics ; Mathematics Multiferroics and related materials ; 2D Materials and Applications ; Magnetic properties of thin films
Authors: D. S. Yakovlev | Pavel M. Vassiliev | Yana V. Agatsarskaya | A. A. Brigadirova | K.T. Sultanova | Maria O. Skripka | А. А. Спасов | Константин В. Саватеев | В. Л. Русинов | D. V. Maltsev
Source: Research Results in Pharmacology (article, 2022-06-15)
Field: Chemistry — Organic Chemistry

Searching for novel antagonists of adenosine A1 receptors among azolo[1,5-a]pyrimidine nitro derivatives Introduction: Ligands of adenosine A1Rs are potential candidates for the development of drugs for the treatment of paroxysmal supraventricular tachycardia, angina pectoris, hypertriglyceridemia, type 2 diabetes mellitus, neuropathic pain, and heart failure. At the same time, there is a deficiency of drugs that can regulate the functions of A1 receptors. A number of A1-antagonists are at the various stages of clinical trials; other drugs are not very selective or are characterized by an insufficient breadth of their therapeutic action. Therefore, the search for new medicinal compounds for the prevention and treatment of A1-depended diseases among nitro derivatives of tetrazolo[1,5-a]pyrimidine and 1,2,4-triazolo[1,5-a]pyrimidine is of scientific interest. Materials and methods: The search for active compounds was carried out by in silico and in vitro methods. At the first stage, a computer forecast of A1-antagonistic activity was carried out using the Microcosm BioS software. At the second stage, the prediction results were verified in vitro in a model of isolated mouse atria. Results and discussion: Based on the results of the prediction by the method of maximum similarity to standards, the most active compounds III, VIII, and XVII were selected. After testing the prediction results by the isolated atria method, the compound VIII was characterized by A1-blocking effect in vitro at a concentration of 10 μmol/L. Conclusion: The most promising compound with A1-blocking effect in vitro was identified; it is a derivative of tetrazolo[1,5-a]pyrimidine under the code of VIII. It is of interest for us for further in-depth study of its pharmacological properties. Pyrimidine ; Pharmacology ; In vitro ; Drug ; Chemistry ; Medicine ; Biochemistry Chemical synthesis and pharmacological studies ; Synthesis and biological activity ; Synthesis and Biological Evaluation