jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Masumeh Sarkhoush | H. Rasooli Saghai | Hadi Soofi
Source: Frontiers of Optoelectronics (article, 2022-10-27)
Field: Materials Science — Materials Chemistry

Design and simulation of type-I graphene/Si quantum dot superlattice for intermediate-band solar cell applications Recent experiments suggest graphene-based materials as candidates for use in future electronic and optoelectronic devices. In this study, we propose a new multilayer quantum dot (QD) superlattice (SL) structure with graphene as the core and silicon (Si) as the shell of QD. The Slater-Koster tight-binding method based on Bloch theory is exploited to investigate the band structure and energy states of the graphene/Si QD. Results reveal that the graphene/Si QD is a type-I QD and the ground state is 0.6 eV above the valance band. The results also suggest that the graphene/Si QD can be potentially used to create a sub-bandgap in all Si-based intermediate-band solar cells (IBSC). The energy level hybridization in a SL of graphene/Si QDs is investigated and it is observed that the mini-band formation is under the influence of inter-dot spacing among QDs. To evaluate the impact of the graphene/Si QD SL on the performance of Si-based solar cells, we design an IBSC based on the graphene/Si QD (QDIBSC) and calculate its short-circuit current density (J<sub>sc</sub>) and carrier generation rate (G) using the 2D finite difference time domain (FDTD) method. In comparison with the standard Si-based solar cell which records J<sub>sc</sub> = 16.9067 mA/cm<sup>2</sup> and G = 1.48943 × 10<sup>28</sup> m<sup>-3</sup>⋅s<sup>-1</sup>, the graphene/Si QD IBSC with 2 layers of QDs presents J<sub>sc</sub> = 36.4193 mA/cm<sup>2</sup> and G = 7.94192 × 10<sup>28</sup> m<sup>-3</sup>⋅s<sup>-1</sup>, offering considerable improvement. Finally, the effects of the number of QD layers (L) and the height of QD (H) on the performance of the graphene/Si QD IBSC are discussed. Graphene ; Quantum dot ; Superlattice ; Materials science ; Band gap ; Optoelectronics ; Solar cell ; Silicon ; Electronic band structure ; Nanotechnology ; Physics ; Condensed matter physics Graphene research and applications ; Semiconductor materials and interfaces ; Semiconductor Quantum Structures and Devices
Authors: Yi Dang | Jiali Ai | Jindong Dai | Chi Zhai | Wei Sun
Source: Processes (article, 2022-11-09)
Field: Materials Science — Materials Chemistry

Comparative Study on Snowflake Dendrite Solidification Modeling Using a Phase-Field Model and by Cellular Automaton Dendrite is among the most frequently observed structures during the solidification process. Different dendrite morphologies caused by environmental conditions can affect the physical properties of materials. The formation of snowflakes can generate various morphologies under different conditions, and is used in this work as an example. Simulation technologies provide insight into the correlation between a resulting morphology and its impact parameter, including the phase-field method (PF) and cellular automaton (CA). The PF method is derived from thermodynamic functions and kinetic equations, while the CA model is established by interaction rules between subsystems. It is difficult to solve the PF method due to the coupled differential equations, wherein the actual physical parameters are included. The CA model is conceptually simple and computationally efficient; however, the physical meaning of the parameters is absent. In this work, an example of snowflake formation is considered by PF with all the impact factors defined first, and then parameters in CA are searched by iterations to approximate the result, i.e., latent heat and the anisotropic coefficient in the PF method correspond to the initial distribution and the environmental effect in the CA model. In addition, the discrete time of each iteration in the CA model is identified according to the dendritic growth speed of these two models. A systematic identification process for the CA parameters’ physical meaning is demonstrated by the comparison with the PF method, and an approximate simulation of the PF method can be obtained simply by the CA model. The combination of the PF method and the CA model can be used to investigate the influence of environmental factors on dendritic morphology. Cellular automaton ; Dendrite (mathematics) ; Snowflake ; Latent heat ; Biological system ; Phase (matter) ; Work (physics) ; Statistical physics ; Process (computing) ; Thermodynamics ; Computer science ; Mathematics ; Materials science ; Applied mathematics ; Algorithm ; Chemistry ; Physics ; Geometry Solidification and crystal growth phenomena ; Aluminum Alloy Microstructure Properties ; Metallic Glasses and Amorphous Alloys
Authors: Ksenia P. Frolova | Elena N. Vilchevskaya | N. M. Bessonov
Source: ZAMM ‐ Journal of Applied Mathematics and Mechanics / Zeitschrift für Angewandte Mathematik und Mechanik (article, 2022-04-12)
Field: Materials Science — Materials Chemistry

On modeling of stress‐induced diffusion within micropolar and classical approaches Abstract The paper continues and summarizes our previous investigation on a description of the local increase of hydrogen in the vicinity of the border of a metal specimen after hydrogenation. The local increase is observed after artificial saturation of metal specimens and after operation of metal details in corrosive environments. It can worsen significantly the material properties and its behavior at the macro‐level. A stress‐induced diffusion process in a cylinder is modeled. The paper accounts for the inner stresses and strains by means of chemical potential and by means of the dependence of the diffusion coefficient on elastic strain energy. The stress–strain state is determined within the micropolar theory of elasticity, the results are compared with the ones obtained within the classical theory. Nonuniform fields of stresses and strains result in a nonuniform distribution of hydrogen. Accounting for the couple stress interactions between continuum particles results in a faster saturation of the boundary layer with hydrogen. Materials science ; Saturation (graph theory) ; Elasticity (physics) ; Hydrogen ; Mechanics ; Stress (linguistics) ; Diffusion ; Cylinder ; Diffusion process ; Thermodynamics ; Metal ; Composite material ; Metallurgy ; Physics ; Geometry ; Mathematics Material Properties and Failure Mechanisms ; Composite Material Mechanics ; Numerical methods in engineering
Authors: Bojia Lu
Source: Journal of Sensors (article, 2022-03-01)
Field: Materials Science — Polymers and Plastics

Design of Knitted Garment Design Model Based on Mathematical Image Theory Iconology is an approach used by Western art theorists and art history researchers to explain plastic art and even relative to other various plastic art activities. This article is aimed at researching and discussing the design of knitted garment design model based on mathematical image theory. This article first discusses the application of digital image processing in the field of knitted clothing; digital image processing technology has a wide range of applications in the field of knitted clothing, including four aspects of fiber, yarn, fabric, and clothing, and proposes digital image filtering technology and digital image fuzzy filtering algorithm and then researches and analyzes the drape performance of knitted fabrics. Fabric drape is an important performance that reflects the beauty of the appearance of the fabric. The design of knitted garments is discussed based on mathematical imagery, and finally, the pressure performance of knitted garments is tested and analyzed. The experimental results in this paper show that the data correlation of the clothing pressure measured in different situations of the upper body is 0.87328, 0.779832, and 0.780213, respectively, under the plain weave, rib, and mesh fabric clothing fabrics. It shows that under the pressure of this degree of knitted clothing, it is in line with the needs of human healthy growth, because a certain degree of clothing pressure can maintain human physical and mental health and improve the quality of life. Clothing ; Engineering drawing ; Yarn ; Beauty ; Engineering ; Field (mathematics) ; Computer science ; Mechanical engineering ; Mathematics ; Aesthetics Textile materials and evaluations ; Digital Media and Visual Art ; Color perception and design
Authors: Bo Yang | Mohamed Ichchou | Abdelmalek Zine | Christophe Droz
Source: Mechanical Systems and Signal Processing (article, 2022-11-30)
Field: Materials Science — Materials Chemistry

Multi-mode propagation and diffusion analysis using the three-dimensional second strain gradient elasticity Elasticity (physics) ; Materials science ; Mode (computer interface) ; Strain (injury) ; Diffusion ; Mathematical analysis ; Mechanics ; Mathematics ; Composite material ; Physics ; Computer science ; Thermodynamics Nonlocal and gradient elasticity in micro/nano structures ; Composite Structure Analysis and Optimization ; Thermoelastic and Magnetoelastic Phenomena
Authors: K. Cavé | Damien Texier | E. Fessler | Daniel Monceau | Dominique Poquillon
Source: Metallurgical and Materials Transactions A (article, 2022-12-08)
Field: Materials Science — Materials Chemistry

Size Effect on the Tensile Mechanical Behavior of Thin Ti6242S Specimens at 723 K and 823 K Ultimate tensile strength ; Materials science ; Scanning electron microscope ; Composite material ; Tensile strain ; Yield (engineering) ; Tensile testing ; Strain (injury) ; Argon ; Volume (thermodynamics) ; Chemistry ; Anatomy Titanium Alloys Microstructure and Properties ; Intermetallics and Advanced Alloy Properties ; Microstructure and mechanical properties
Authors: V. Sizyuk | A. Hassanein
Source: Scientific Reports (article, 2022-11-05)
Field: Materials Science — Materials Chemistry

Liquid lithium as divertor material to mitigate severe damage of nearby components during plasma transients The successful operation of thermonuclear fusion reactors such as ITER, DEMO, and future commercial plants is mainly determined by the optimum choice of materials for various components. The objective of this work is to accurately and comprehensively simulate the entire device in 3D to predict pros and cons of various materials, e.g., liquid lithium in comparison to tungsten and carbon to predict future ITER-like and DEMO divertor performances. We used our comprehensive HEIGHTS simulation package to investigate ITER-like components response during transient events in exact 3D geometry. Starting from the lost hot core plasma particles through SOL, deposition on the divertor surface, and the generation of secondary plasma of divertor materials. Our simulations predicted significant reduction in the heat loading and damage to the divertor nearby and internal components in the case when lithium is used on the divertor plates. While if tungsten or carbon are used on the divertor plate, significant melting areas and vaporization spots can occur (less for carbon) on the reflector, dome, and stainless steel tubes, and even parts of the first walls can melt due to the high radiation power of the secondary divertor plasma. Lithium photon radiation deposition into the divertor and nearby surfaces was decreased by two orders of magnitude compared to tungsten and by one order of magnitude compared to carbon. This analysis showed that using liquid lithium for ITER-like surfaces and future DEMO can lead to significant enhancement in components lifetime. Divertor ; Tungsten ; Nuclear engineering ; Materials science ; Lithium (medication) ; Plasma ; Fusion power ; Thermonuclear fusion ; Carbon fibers ; Snowflake ; Vaporization ; Tokamak ; Nuclear physics ; Composite material ; Physics ; Metallurgy ; Thermodynamics Fusion materials and technologies ; Magnetic confinement fusion research ; Nuclear Materials and Properties
Authors: Luana B. Furtado | Rafaela C. Nascimento | Maria José O. C. Guimarães | Simone L.D.C. Brasil | Sergio H. R. Barra
Source: Materials Research (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Green Eugenol Oligomers as Corrosion Inhibitors for Carbon Steel in 1M HCl This study investigated the corrosion inhibition of polyeugenol on API P110 in 1 M HCl. Its monomer – eugenol – is obtained from clove and cinnamon, making the oligomer environmentally friendly. The influence of molecular weight and polymerization degree was evaluated by increasing the polymerization initiator/monomer ratio. This enabled the polymerization of three different oligomers (P10, P20 and P30), which were characterized by Fourier-transform infrared spectroscopy (FTIR), proton nuclear magnetic resonance (1H-NMR), thermogravimetric analysis (TGA/DTG), and size exclusion chromatography techniques. The inhibition performance of polyeugenol was determined by weight loss (WL) and electrochemical tests to assess the influence of structural differences. WL indicated that the oligomer with the lowest polymerization degree (P10) exhibited greater efficiency (82-84%) due to more uniform surface coverage. Electrochemical tests confirmed polyeugenol as a mixed inhibitor. Energy-dispersive X-ray spectroscopy (EDX) calculations indicated the presence of an organic layer covering the steel surface. Polymerization ; Oligomer ; Monomer ; Thermogravimetric analysis ; Eugenol ; Fourier transform infrared spectroscopy ; Nuclear chemistry ; Materials science ; Polymer chemistry ; Degree of polymerization ; Gel permeation chromatography ; Chemistry ; Chemical engineering ; Organic chemistry ; Polymer Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; Polymer composites and self-healing
Authors: Alphonsus D’souza | Agnes Sylvia D’Souza | Archana Priyanka Mendonca | Prashant Nayak | Rishi Kapoor Poddar | Vandana Sadananda | Gowrish S. Bhat
Source: International Journal of Health Sciences (article, 2022-10-06)
Field: Chemistry — Organic Chemistry

review on green multicomponent synthesis of heterocyclic compounds Heterocyclic compounds are of very much concern in our daily life. These compounds constitute the largest and most varied family of organic compounds. Heterocyclic compounds have one or more hetero atoms in their structure., Day by day the number is increasing rapidly due to the enormous synthetic research and also their synthetic utility. They may be cyclic or non-cyclic in nature. They are predominantly used as pharmaceuticals, as agrochemicals and as veterinary products. They also find applications as sanitizers, developers, antioxidants, as corrosion inhibitors, as copolymers, dye stuff and anticancer drugs. They are used as vehicles in the synthesis of other organic compounds. In this review, we cover most biological active heterocyclic compounds that it’s recently synthesized or extracted from the plants e.g. antibiotics such as penicillin’s, cephalosporin; alkaloids such as vinblastine, morphine, reserpine etc. have heterocyclic moiety. Chemistry ; Moiety ; Organic chemistry ; Combinatorial chemistry Synthesis and biological activity ; Multicomponent Synthesis of Heterocycles ; Synthesis and Characterization of Heterocyclic Compounds
Authors: D Tolulope | G Jackson | Mino R. Caira | A Hammouda
Source: South African Journal of Chemistry (article, 2022-06-23)
Field: Chemistry — Analytical Chemistry

Potentiometrie and spectroscopic study of isoniazid - an anti-tubercular drug The copper, nickel and zinc complexes of isoniazid (ISO, isonicotinic acid hydrazide), an anti-tubercular drug, have been investigated to determine whether these metal-ions improve the permeability and bioavailability of the drug. Since such properties of isonazid depend on its solution speciation, the latter was investigated by determining the equilibrium constants for the reaction of H+, Cu(II), Ni(II) and Zn(II) with isonazid in aqueous solution at 25.00 ± 0.01 °C and 0.15 M (NaCl), using glass electrode potentiometry. The structure of the copper complex of isoniazid was investigated using ultraviolet-visible spectroscopy. The results support the structures postulated from the potentiometric data. This study also considered membrane permeability using a Franz cell and octanol/water distribution coefficients. Distribution coefficient studies showed that ISO and its metal complexes are hydrophilic. The incorporation of a metal-ion improves the hydrophilicity of the ligand. The presence of a metal ion greatly enhanced the permeation of ISO through an artificial membrane in the order Cu(II) &gt; Ni(II) &gt; Zn(II) &gt; ISO at pH 2 and Zn(II) &gt; Ni(II) &gt; ISO &gt; Cu(II) at pH 4. Chemistry ; Potentiometric titration ; Isonicotinic acid ; Aqueous solution ; Isoniazid ; Copper ; Inorganic chemistry ; Metal ions in aqueous solution ; Metal ; Hydrazide ; Solubility ; Membrane ; Nuclear chemistry ; Permeation ; Solubility equilibrium ; Nickel ; Bioavailability ; Zinc ; Ligand (biochemistry) ; Ion ; Physical chemistry ; Organic chemistry Analytical Methods in Pharmaceuticals ; Electrochemical Analysis and Applications ; Analytical Chemistry and Sensors
Authors: Neyder Contreras‐Puentes | Antistio Alvíz‐Amador | Isabella Manzur-Villalobos
Source: Journal of Herbmed Pharmacology (article, 2022-04-01)
Field: Chemistry — Organic Chemistry

In silico study of dimethyltryptamine analogues against 5-HT1B receptor: Molecular docking, dynamic simulations and ADMET prediction Introduction: The 5-HT1B receptor has a potential role in various psychiatric disorders such as depression, anxiety, and post-traumatic stress disorder. The objective of this study was to perform docking and molecular dynamics simulation to evaluate at atomic level the behavior of N,N-dimethyltryptamine (DMT) on 5-HT1B receptor.Methods: In this study, initially, a search for DMT was performed using the PubChem database. Subsequently, molecular docking was executed using AutoDock Vina based in PyRx 0.8 with a 95% analogy. Additionally, ergotamine (ERG) and serotonin were used as control. Then, it ran a total of 100 ns molecular dynamics simulations on 5-HT1B bound with DMT, serotonin, 112814775, and ERG. Finally, pharmacokinetic prediction and IV acute toxicity for analogues and DMT were performed.Results: It was possible to show that 112814775 had the lowest binding energy with the receptor. In addition, 112814775 presented great conformational stability, low mobility, and stiffness compared to the control ligands: ERG, serotonin, and DMT subsequent dynamic analysis. With respect to the free energy calculation, contributions such as Van der Waals, electrostatics, and nonpolar interactions for all systems, were highlighted.Conclusion: 112814775 showed affinities with 5-HT1B receptor and evidenced notable behavior by molecular dynamic simulation according to root-mean-square deviation (RMSD), root-mean-square fluctuation (RMSF), solvent-accessible surface area (SASA), the radius of gyration, number of hydrogen bond, and free energy calculated. These results established the possible relevance of in-silico studies in search of DMT analogues against the 5-HT1B receptor, which may be associated with alterations such as depression and anxiety, and may become future study molecules for the treatment of this type of disorder. Molecular dynamics ; Docking (animal) ; Chemistry ; AutoDock ; Accessible surface area ; Hydrogen bond ; Computational chemistry ; In silico ; Stereochemistry ; Molecule ; Biochemistry ; Organic chemistry Chemical synthesis and alkaloids ; Psychedelics and Drug Studies ; Neurotransmitter Receptor Influence on Behavior
Authors: Jing Wang | Liwei Huang | Xi Chen | Yangchen Yuan | Juan Sun | Meng Yang
Source: Chemical and Pharmaceutical Bulletin (article, 2022-08-31)
Field: Chemistry — Organic Chemistry

Design, Synthesis and Antitumor Activities of Novel Quinazolinone Derivatives as Potential EGFR Inhibitors Human epidermal growth factor (EGFR) is an important target for antitumor drug research. A series of novel quinazolinone derivatives were synthesized and developed as potent inhibitors of EGFR. The results showed that most of the aimed compounds had potential anti-tumor cell proliferation activities. Some compounds were tested for their EGFR inhibitory activity. Especially, compound 6d showed the most potent antitumor activity with IC<sub>50</sub> values of 1.58 µM against human breast cancer (MCF-7) cell lines and exhibited the most potent EGFR inhibitory activity with IC<sub>50</sub> of 0.77 µM. Docking simulation was performed to position compound 6d into the EGFR active site to determine the probable binding conformation. Quinazolinone ; Chemistry ; EGFR inhibitors ; IC50 ; Docking (animal) ; Epidermal growth factor receptor ; Lead compound ; Cell culture ; Pharmacology ; In vitro ; Structure–activity relationship ; Cancer cell lines ; Cytotoxicity ; Cell growth ; Stereochemistry ; Cancer cell ; Cancer ; Biochemistry ; Receptor ; Internal medicine Quinazolinone synthesis and applications ; Cancer therapeutics and mechanisms ; HER2/EGFR in Cancer Research
Authors: Ian A. Nicholls | Kerstin Golker | Jesper G. Wiklander
Source: Preprints.org (preprint, 2022-02-10)
Field: Chemistry — Analytical Chemistry

Molecular Dynamics in the Study and Development of Molecularly Imprinted Materials – Status Quo, Quo Vadis? The past two decades have witnessed the introduction of and then a steady increase in the use of computational techniques in the study and development of molecularly imprinted polymers (MIPs). Molecular dynamics (MD) based studies have had a significant role in this development as they can provide insights concerning the mechanisms governing the molecular level events underlying MIP synthesis and MIP-ligand interactions and can be used for the identification of preferred monomer compositions and for the prediction of MIP properties. We here review the role that MD has played in the development of molecular imprinting and examine the different types of MD strategies that have been used, including their advantages and challenges. Recent trends in the application of MD to the study of MIPs are presented, along with a perspective on the future importance of MD-based studies for the development of molecular imprinting science and technology. Status quo ; Molecularly imprinted polymer ; Molecular imprinting ; Molecular dynamics ; Nanotechnology ; Imprinting (psychology) ; Biochemical engineering ; Computer science ; Chemistry ; Materials science ; Computational chemistry ; Political science ; Engineering ; Selectivity ; Organic chemistry ; Catalysis Analytical chemistry methods development