jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: R. Shiny Raj | K. Anoop Krishnan
Source:  (article, 2023-04-03)
Field: Chemistry — Analytical Chemistry

Batch Adsorption Studies Incorporating Response Surface Methodology for the Elimination of Acephate Banned pesticides are continuously preferred by the planters of the Idukki District irrespective of their toxicity. Among the banned pesticides, acephate is preferred because of its high solubility in water and persistent character. Unfortunately, it detriments the biota, leading to neurogenic, carcinogenic, and physiological disorders in fish. The plantation near the Periyar River basin is contaminated with residues of pesticides, which eventually drain into the river. There is an urgent need for the removal of acephate. Therefore, we have focused on the removal of acephate into the lab scale. Batch adsorption studies were carried out for the removal of acephate. We selected a material Fe-MMT (Fe3O4-montmorillonite), which is benign and possesses a high adsorption capacity towards acephate. Adsorbent properties were examined by various analytical tools XRD, SEM, FTIR, and a Surface area analyzer. Adsorption followed Langmuir with first-order kinetic. Kinetic plots exhibited multistage adsorption, indicating film diffusion and pore diffusion during the adsorption or the mechanism of adsorption is chemisorption, physisorption, and Lewis’s acid-base interaction. Response surface methodology involving CCD (central composite design) was extracted to maximize the adsorption of acephate onto Fe-MMT. Dosage and concentration seem to be the major parameters that influenced the adsorption. Adsorption achieved a peak (83.18%) at optimum conditions corresponding to pH 6, initial acephate concentration of 2 mg/L, and adsorbent dosage corresponding to 0.5 g/L. Acephate ; Adsorption ; Response surface methodology ; Chemistry ; Environmental science ; Computer science ; Chromatography ; Pesticide ; Biology ; Organic chemistry Analytical chemistry methods development ; Adsorption and biosorption for pollutant removal ; Chemical Analysis and Environmental Impact
Authors: J. Toribio | Miguel Lorenzo
Source: Metals (article, 2023-07-24)
Field: Materials Science — Metals and Alloys

Influence of the Straining Path during Cold Drawing on the Hydrogen Embrittlement of Prestressing Steel Wires Cold drawing is a commonly used technique for manufacturing the prestressing steel wires used as structural elements in prestressed concrete structures. As a result of this manufacturing process, a non-uniform plastic strain and residual stress states are generated in the wire. These stress and strain fields play a relevant role as the main cause of the in-service failure of prestressing steel wires in the presence of an aggressive environment, hydrogen embrittlement (HE). In this paper, hydrogen susceptibility to HE is compared in two different commercial cold-drawn wires with the same dimensions at the beginning and at the end of manufacturing that follow different straining paths. To achieve this goal, numerical simulation with the finite element (FE) method is carried out for two different industrial cold-drawing chains. Later, the HE susceptibility of both prestressing steel wires was estimated in terms of the hydrogen accumulation given by FE numerical simulations of hydrogen diffusion assisted by stress and strain states, considering the previously obtained residual stress and plastic strain fields generated after each wire-drawing process. According to the obtained results, the hardening history modifies the residual stress and strain states in the wires, affecting their behavior in hydrogen environments. Materials science ; Hydrogen embrittlement ; Residual stress ; Wire drawing ; Hydrogen ; Embrittlement ; Metallurgy ; Finite element method ; Hardening (computing) ; Structural engineering ; Composite material ; Engineering ; Corrosion Hydrogen embrittlement and corrosion behaviors in metals ; Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability
Authors: Łukasz Łach | Dmytro Svyetlichnyy
Source: Materials (article, 2023-07-06)
Field: Materials Science — Materials Chemistry

3D Model of Heat Flow during Diffusional Phase Transformations The structure of metallic materials has a significant impact on their properties. One of the most popular methods to form the properties of metal alloys is heat treatment, which uses thermally activated transformations that take place in metals to achieve the required mechanical or physicochemical properties. The phase transformation in steel results from the fact that one state becomes less durable than the other due to a change in conditions, for example, temperature. Phase transformations are an extensive field of research that is developing very dynamically both in the sphere of experimental and model research. The objective of this paper is the development of a 3D heat flow model to model heat transfer during diffusional phase transformations in carbon steels. This model considers the two main factors that influence the transformation: the temperature and the enthalpy of transformation. The proposed model is based on the lattice Boltzmann method (LBM) and uses CUDA parallel computations. The developed heat flow model is directly related to the microstructure evolution model, which is based on frontal cellular automata (FCA). This paper briefly presents information on the FCA, LBM, CUDA, and diffusional phase transformation in carbon steels. The structures of the 3D model of heat flow and their connection with the microstructure evolution model as well as the algorithm for simulation of heat transfer with consideration of the enthalpy of transformation are shown. Examples of simulation results of the growth of the new phase that are determined by the overheating/overcooling and different model parameters in the selected planes of the 3D calculation domain are also presented. Materials science ; Thermodynamics ; Heat transfer ; Cellular automaton ; Overheating (electricity) ; Microstructure ; Enthalpy ; Transformation (genetics) ; Lattice Boltzmann methods ; Mechanics ; Metallurgy ; Computer science ; Chemistry ; Physics ; Algorithm Solidification and crystal growth phenomena ; Metallic Glasses and Amorphous Alloys ; Metallurgy and Material Forming
Authors: Khaled Yassin | Mohamed H. Hassan | M.M. Ghoneim | Mostafa S. Elkolil | Adel Alyan | S. A. Agamy
Source: Nuclear Science and Techniques (article, 2023-02-01)
Field: Materials Science — Materials Chemistry

Multiphysics simulation of VVER-1200 fuel performance during normal operating conditions Abstract Nuclear fuel performance modeling and simulation are critical tasks for nuclear fuel design optimization and safety analysis under normal and transient conditions. Fuel performance is a complicated phenomenon that involves thermal, mechanical, and irradiation mechanisms and requires special multiphysics modules. In this study, a fuel performance model was developed using the COMSOL Multiphysics platform. The modeling was performed for a 2D axis-symmetric geometry of a UO 2 fuel pellet in the E110 clad for VVER-1200 fuel. The modeling considers all relevant phenomena, including heat generation and conduction, gap heat transfer, elastic strain, mechanical contact, thermal expansion, grain growth, densification, fission gas generation and release, fission product swelling, gap/plenum pressure, and cladding thermal and irradiation creep. The model was validated using a code-to-code evaluation of the fuel pellet centerline and surface temperatures in the case of constant power, in addition to validation of fission gas release (FGR) predictions. This prediction proved that the model could perform according to previously published VVER nuclear fuel performance parameters. A sensitivity study was also conducted to assess the effects of uncertainty on some of the model parameters. The model was then used to predict the VVER-1200 fuel performance parameters as a function of burnup, including the temperature profiles, gap width, fission gas release, and plenum pressure. A compilation of related material and thermomechanical models was conducted and included in the modeling to allow the user to investigate different material/performance models. Although the model was developed for normal operating conditions, it can be modified to include off-normal operating conditions. Multiphysics ; VVER ; Burnup ; Plenum space ; Nuclear engineering ; Nuclear fuel ; Materials science ; Nuclear fission product ; Pressurized water reactor ; Light-water reactor ; Fission products ; Mechanical engineering ; Finite element method ; Structural engineering ; Engineering Nuclear Materials and Properties ; Nuclear reactor physics and engineering ; Fusion materials and technologies
Authors: Constantin Fetecău | Costică Moroşanu | Dorin-Cătălin Stoicescu
Source: Axioms (article, 2023-11-30)
Field: Materials Science — Materials Chemistry

Fractional Steps Scheme to Approximate the Phase Field Transition System Endowed with Inhomogeneous/Homogeneous Cauchy-Neumann/Neumann Boundary Conditions Here, we consider the phase field transition system (a nonlinear system of parabolic type) introduced by Caginalp to distinguish between the phases of the material that are involved in the solidification process. We start by investigating the solvability of such boundary value problems in the class Wp1,2(Q)×Wν1,2(Q). One proves the existence, the regularity, and the uniqueness of solutions, in the presence of the cubic nonlinearity type. On the basis of the convergence of an iterative scheme of the fractional steps type, a conceptual numerical algorithm, alg-frac_sec-ord-varphi_PHT, is elaborated in order to approximate the solution of the nonlinear parabolic problem. The advantage of such an approach is that the new method simplifies the numerical computations due to its decoupling feature. An example of the numerical implementation of the principal step in the conceptual algorithm is also reported. Some conclusions are given are also given as new directions to extend the results and methods presented in the present paper. Mathematics ; Uniqueness ; Neumann boundary condition ; Nonlinear system ; Decoupling (probability) ; Mathematical analysis ; Boundary value problem ; Computation ; Initial value problem ; Boundary (topology) ; Phase transition ; Applied mathematics ; Algorithm ; Physics Solidification and crystal growth phenomena ; Advanced Mathematical Modeling in Engineering ; Aluminum Alloy Microstructure Properties
Authors: Chuankai Hu | Peng Li | Longpu Wang | Siqi Li | Bowen Lv | Yanjie Wang | Jiangang Ma
Source: IEEE Sensors Journal (article, 2023-10-05)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Theoretical Study on the Role of Gating and Photoconduction on Ga <sub>2</sub> O <sub>3</sub> Phototransistors Gallium oxide (Ga2O3) phototransistors with low dark current and high ON-OFF ratio have been attracting considerable attention for UV-C light detection applications. However, the joint influence of photoconduction and gating on their photoresponse behaviors makes the photodetection mechanism experimentally ambiguous. Herein, a theoretical study on Ga2O3 phototransistors is performed with technology computer-aided design (TCAD) Silvaco software to reveal the role of gate bias and external UV-C light illumination on their electrical characteristics. The analyses on the transfer curves before and after 250-nm light illumination figure out that the responsivity increases and then decreases with the gate bias, and the gate bias required to achieve the maximum responsivity increases with Ga2O3 thickness. Interestingly, under weak light irradiation, the current density of Ga2O3 phototransistors is found to be obviously enhanced by the gate bias owing to the effective separation of photo-generated electron-hole pairs. However, this gating effect is weakened upon strong UV-C light illumination. Our theoretical work clarifies the synergism and competition relationships between photoconduction and gating effects and offers a reference for the design of high-performance Ga2O3 phototransistors. Responsivity ; Photodetection ; Optoelectronics ; Gating ; Dark current ; Materials science ; Photodetector ; Photoconductivity ; Transistor ; Photodiode ; Physics ; Voltage Ga2O3 and related materials ; ZnO doping and properties ; GaN-based semiconductor devices and materials
Authors: Zui Tao | Bowen Shen | Wenjin Zhao | Nai Chao Hu | Tingxin Li | Shengwei Jiang | Lizhong Li | Kenji Watanabe | Takashi Taniguchi | A. H. MacDonald | Jie Shan | Kin Fai Mak
Source: Research Square (preprint, 2023-03-31)
Field: Materials Science — Materials Chemistry

Giant spin Hall effect in AB-stacked MoTe2/WSe2 bilayers Condensed matter physics ; Spin (aerodynamics) ; Materials science ; Physics 2D Materials and Applications ; Topological Materials and Phenomena ; Quantum and electron transport phenomena
Authors: Praveen Sekar | Shridharshini Kumar | Senthil Kumar Raju
Source: International Journal of Biological and Pharmaceutical Sciences Archive (review, 2023-03-12)
Field: Chemistry — Organic Chemistry

Chemistry and synthetic methodologies of chalcones and their derivatives: A review Due to the presence of keto ethylenic moiety, CO-CH=CH-, the chalcones and their derivatives are considered valuable moieties in the field of heterocyclic and synthetic organic chemistry. Chalcones and their derivatives have a wide range of antiproliferative, antifungal, antibacterial, antiviral, antileishmanial and antimalarial pharmacological activities because they contain a reactive α, β-unsaturated carbonyl group. Chalcones are also isolated from natural resources, especially from Piper methysticum as flavonoids and polyphenolic compounds. These derivatives are synthesized by using various conventional and greener approaches by employing different means of reactions, frequently by using Claisen-Schmidt condensation. In this review, information on the various synthetic methodologies, various approaches and techniques for the synthesis of chalcones and their derivatives are described. Thus, it will be useful to design and develop new novel drug-like candidates in the field of medicine. Chemistry ; Chalcone ; Moiety ; Antifungal ; Combinatorial chemistry ; Organic chemistry ; Schmidt reaction Synthesis and biological activity ; Synthesis and Biological Evaluation ; Multicomponent Synthesis of Heterocycles
Authors: Zvezdelina Yaneva | Donika Ivanova | Monika Toneva | Milena Tzanova | V. Marutsova | Neli Grozeva
Source: International Journal of Molecular Sciences (article, 2023-11-13)
Field: Chemistry — Organic Chemistry

Menadione Contribution to the In Vitro Radical Scavenging Potential of Phytochemicals Naringenin and Lignin Vitamin K<sub>3</sub> (menadione), classified as a pro-vitamin, is a synthetic form of the fat-soluble family of vitamin K compounds. The combination of the vitamin with other molecules sharing structural and/or functional similarities, such as naturally occurring polyphenols, vitamins, or biopolymers, could potentiate mutual improvement of their antioxidant activity. The aim of the present study was to evaluate the role and contribution of vitamin K<sub>3</sub> to the in vitro radical scavenging capacity of double and triple combinations with the phytochemicals naringenin and lignin, as well as assess possible intermolecular interactions between the bioactive compounds. Comparative analyses of the DPPH and ABTS radical scavenging activity of the pure substances vitamin K<sub>3</sub>, naringenin, and lignin; the two-component systems lignin/vitamin K<sub>3</sub> and vitamin K<sub>3</sub>/naringenin; and the triple combination vitamin K<sub>3</sub>/flavonoid/lignin were carried out. The experimental results demonstrated increased DPPH and ABTS activities of the vitamin in combination with lignin compared to those of the two pure substances, i.e., a synergistic effect was observed. The registered significant increases in the radical scavenging activity of the triple combination determined via both methods are indicative of a remarkable potentiation effect, i.e., higher antioxidant potential exceeding the additive activity of the three pure substances. Naringenin ; DPPH ; Chemistry ; ABTS ; Polyphenol ; Vitamin C ; Antioxidant ; Lignin ; Ascorbic acid ; Vitamin E ; Myricetin ; Biochemistry ; Food science ; Organic chemistry ; Flavonoid ; Kaempferol Free Radicals and Antioxidants ; Vitamin C and Antioxidants Research ; Pharmacological Effects of Natural Compounds
Authors: Davide Benedetto Tiz | Luana Bagnoli | Ornelio Rosati | Francesca Marini | Luca Sancineto | Claudio Santi
Source: International Journal of Molecular Sciences (review, 2023-01-04)
Field: Chemistry — Organic Chemistry

Top Selling (2026) Small Molecule Orphan Drugs: A Journey into Their Chemistry This review describes, from a chemical point of view, the top "blockbuster" small molecule orphan drugs according to their forecasted sales in 2026. Orphan drugs are intended for the treatment, prevention, or diagnosis of a rare disease or condition. These molecules are mostly addressed to the treatment of rare forms of cancer. The respiratory and central nervous systems represent other common therapeutic subcategories. This work will show how the orphan drugs market has significantly grown and will account for a consistent part of prescriptions by 2026. Orphan drug ; Chemistry ; Small molecule ; Pharmacology ; Combinatorial chemistry ; Biochemistry ; Medicine ; Bioinformatics ; Biology Click Chemistry and Applications ; Synthesis and Catalytic Reactions ; Biochemical and Molecular Research
Authors: Wedyan H. Mahdi | Ahmed S. Faihan | Hayfa M. Jirjes | Adibah M. Almutairi | Amal M. A. Alshehri | Sarah A. Alotaibi | Abdulrahman M. Saleh | Mohammad Rafe Hatshan | Ahmed S. Al‐Janabi | Mufsir Kuniyil | Baji Shaik | Syed Farooq Adil
Source: International Journal of Quantum Chemistry (article, 2023-07-07)
Field: Chemistry — Organic Chemistry

Biological and theoretical investigation of cyclohexylamine dithiocarbamate metal (<scp>II</scp>) complexes Abstract A series of metal (II) complexes of N‐cyclohexyl amine dithiocarbamate ligand are synthesized and characterized by Fourier transform infrared, 1 H, 13 C NMR, mass spectroscopy, and elemental analysis. The surface structural pattern of the prepared complexes were investigated by scanning electron microscope and X‐ray diffraction techniques. The prepared complexes possessed crystalline characteristic with size average ranging from 16 to 30 nm. Moreover, the biological activity of the synthesized complexes were tested against Klebsiella pneumoniae , Escherichia coli , and Staphylococcus aureus . Among the prepared complexes, copper (II) complex displayed the highest activity. In addition, molecular docking study was performed against bacterial tyrosinase enzyme which showed good binding interactions and is in agreement with the experimental findings. Furthermore, the in silico toxicity studies reveal that the complexes are mostly non‐irritant with mild toxicity. Different quantum parameters including electron affinity, ionization energy, dipole moment, hardness and vibrational frequencies were calculated for the ligand and its complexes using Gaussian 09 program and B3LYP/SDD level of theory. Dithiocarbamate ; Chemistry ; Ligand (biochemistry) ; Ionization energy ; Electron paramagnetic resonance ; Infrared spectroscopy ; Crystallography ; Nuclear chemistry ; Physical chemistry ; Stereochemistry ; Organic chemistry ; Ionization ; Nuclear magnetic resonance Organometallic Compounds Synthesis and Characterization ; Metal complexes synthesis and properties ; Crystal structures of chemical compounds
Authors: Chenghua Deng | Bai‐Qiao Song | Debobroto Sensharma | Mei‐Yan Gao | Andrey A. Bezrukov | Varvara I. Nikolayenko | Matteo Lusi | Soumya Mukherjee | Michael J. Zaworotko
Source: Crystal Growth & Design (article, 2023-09-28)
Field: Chemistry — Inorganic Chemistry

Effect of Extra-Framework Anion Substitution on the Properties of a Chiral Crystalline Sponge Chiral metal-organic materials, CMOMs, are of interest as they can offer selective binding sites for chiral guests. Such binding sites can enable CMOMs to serve as chiral crystalline sponges (CCSs) to determine molecular structure and/or purify enantiomers. We recently reported on the chiral recognition properties of a homochiral cationic diamondoid, dia, network {[Ni(<i>S</i>-IDEC)(bipy)(H<sub>2</sub>O)][NO<sub>3</sub>]}<sub><i>n</i></sub> (<i>S</i>-IDEC = <i>S</i>-indoline-2-carboxylicate, bipy = 4,4'-bipyridine), <b>CMOM-5[NO</b><sub><b>3</b></sub><b>]</b>. The modularity of <b>CMOM-5[NO</b><sub><b>3</b></sub><b>]</b> means there are five feasible approaches to fine-tune structures and properties via substitution of one or more of the following components: metal cation (Ni<sup>2+</sup>); bridging ligand (<i>S</i>-IDEC); linker (bipy); extra-framework anion (NO<sub>3</sub><sup>-</sup>); and terminal ligand (H<sub>2</sub>O). Herein, we report the effect of anion substitution on the CCS properties of <b>CMOM-5[NO</b><sub><b>3</b></sub><b>]</b> by preparing and characterizing {[Ni(<i>S</i>-IDEC)(bipy)(H<sub>2</sub>O)][BF<sub>4</sub>]}<sub><i>n</i></sub>, <b>CMOM-5[BF</b><sub><b>4</b></sub><b>]</b>. The chiral channels in <b>CMOM-5[BF</b><sub><b>4</b></sub><b>]</b> enabled it to function as a CCS for determination of the absolute crystal structures of both enantiomers of three chiral compounds: 1-phenyl-1-butanol (1P1B); methyl mandelate (MM); ethyl mandelate (EM). Chiral resolution experiments revealed <b>CMOM-5[BF</b><sub><b>4</b></sub><b>]</b> to be highly selective toward the <i>S</i>-isomers of MM and EM with enantiomeric excess, ee, values of 82.6 and 78.4%, respectively. The ee measured for <i>S</i>-EM surpasses the 64.3% exhibited by <b>[DyNaL(H</b><sub><b>2</b></sub><b>O)</b><sub><b>4</b></sub><b>] 6H</b><sub><b>2</b></sub><b>O</b> and far exceeds that of <b>CMOM-5[NO</b><sub><b>3</b></sub><b>]</b> (6.0%). Structural studies of the binding sites in <b>CMOM-5[BF</b><sub><b>4</b></sub><b>]</b> provide insight into their high enantioselectivity. Enantiomer ; Chemistry ; Stereochemistry ; Cationic polymerization ; Ligand (biochemistry) ; Linker ; Crystallography ; Absolute configuration ; Metal ions in aqueous solution ; Metal ; Chiral ligand ; Enantioselective synthesis ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Molecular Sensors and Ion Detection ; Crystallography and molecular interactions
Authors: Hubin Chen | Yongle Zhang | Longqiang Xiao | Linxi Hou
Source: Journal of Surfactants and Detergents (article, 2023-09-25)
Field: Materials Science — Materials Chemistry

Synthesis of Schiff‐base cationic Gemini surfactant and the properties for inhibiting corrosion of <scp>Q235</scp> carbon steel and printed circuit board Abstract Surfactants play an important role in the domain of metal anticorrosion. Gemini surfactants, as corrosion inhibitors, have the advantages of strong practicality, high safety, convenient operation and fast response. In this study, a new Schiff‐base cationic Gemini surfactant (named TMPA) was designed, synthesized and characterized. The mechanism of metal anticorrosion of surfactant was studied by electrochemistry and static weightlessness method. And the adsorption isotherm of TMPA shows that the behavior follows Langmuir adsorption isotherm. The anticorrosion efficiency of printed circuit board (PCB) was 92.88% and Q235 carbon steel (Q235 CS) was 97.78% with the addition of only 5 mM TMPA. The surface appearance of the PCB and Q235 CS was scrutinized by x‐ray photoelectron spectroscopy and scanning electron microscopy, proving that samples have few corrosion marks in the presence of TMPA and oxidants. These results show that TMPA provides an attractive application in terms of metal corrosion inhibition. Chemistry ; Adsorption ; Corrosion ; Pulmonary surfactant ; Cationic polymerization ; Langmuir adsorption model ; Metal ; Electrochemistry ; Schiff base ; Chemical engineering ; X-ray photoelectron spectroscopy ; Inorganic chemistry ; Nuclear chemistry ; Polymer chemistry ; Organic chemistry ; Physical chemistry Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; Hydrogen embrittlement and corrosion behaviors in metals