jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Abdel-Rahman El-Sayed | Adila E. Mohamed | Fatma S. M. Hassan | Mohamed Sarwat El-Mahdy
Source: Journal of Materials Engineering and Performance (article, 2022-08-31)
Field: Materials Science — Materials Chemistry

Influence of Titanium Additions to Aluminum on the Microhardness Value and Electrochemical Behavior of Synthesized Aluminum-Titanium Alloy in Solutions of HCl and H3PO4 Abstract The effect of Ti content in various concentrations as an alloying element with Al on both microhardness and crystallization structure of aluminum–titanium alloys was studied, utilizing x-ray diffraction (XRD) and a scanning electron microscope (SEM). To study the electrochemical and corrosion performance of Al and its investigated alloys in 0.5 M solutions of HCl and H 3 PO 4, two different techniques were used: extrapolation of Tafel plot and electrochemical impedance spectroscopy (EIS). Tafel plots and EIS revealed a similar trend. Generally, the rate of corrosion of the alloys was higher than that of Al. This investigation exhibited that the corrosion of Al alloying with Ti increased with an increase in both Ti content and temperature, which is due to reducing the growth of oxide film on the surface. Changes in the standard values of both entropy (Δ S ) and enthalpy (Δ H ), in addition to apparent activation energy ( E a ) of corrosion processes of Al and its alloys in HCl and H 3 PO 4, were evaluated. The evaluated data indicated negative values of Δ S, while the values of Δ H were positive. Besides, the decrease in Δ H value with the increase of Ti content in the alloy revealed that the dissolution of the studied alloys was fast. The positive values of Δ H were accompanied by an endothermic process. On the other hand, the activation energy ( E a ) was decreased as a result of Al alloying with Ti in the two mentioned acids. Those results were supported by the corrosion current density ( i corr .) and impedance parameters. By comparing the data obtained for both HCl and H 3 PO 4 in all investigated electrodes, the corrosion current density ( i corr .) in H 3 PO 4 was lower than that in HCl. Such behavior can be ascribed to the aggressive attack of Cl¯ ions on the surfaces of the investigated electrodes, leading to pits formation. Materials science ; Tafel equation ; Titanium ; Corrosion ; Metallurgy ; Alloy ; Dielectric spectroscopy ; Scanning electron microscope ; Aluminium ; Titanium alloy ; Electrochemistry ; Composite material ; Physical chemistry Corrosion Behavior and Inhibition ; Hydrogen embrittlement and corrosion behaviors in metals ; Concrete Corrosion and Durability
Authors: Anirban Mondal | Ryojun Toyoda | Romain Costil | Ben L. Feringa
Source: Angewandte Chemie (article, 2022-07-19)
Field: Chemistry — Organic Chemistry

Chemically Driven Rotatory Molecular Machines Abstract Molecular machines are at the frontier of biology and chemistry. The ability to control molecular motion and emulating the movement of biological systems are major steps towards the development of responsive and adaptive materials. Amazing progress has been seen for the design of molecular machines including light‐induced unidirectional rotation of overcrowded alkenes. However, the feasibility of inducing unidirectional rotation about a single bond as a result of chemical conversion has been a challenging task. In this Review, an overview of approaches towards the design, synthesis, and dynamic properties of different classes of atropisomers which can undergo controlled switching or rotation under the influence of a chemical stimulus is presented. They are categorized as molecular switches, rotors, motors, and autonomous motors according to their type of response. Furthermore, we provide a future perspective and challenges focusing on building sophisticated molecular machines. Molecular machine ; Molecular motor ; Atropisomer ; Molecular switch ; Nanotechnology ; Rotation around a fixed axis ; Computer science ; Chemistry ; Biochemical engineering ; Materials science ; Molecule ; Engineering ; Mechanical engineering Supramolecular Chemistry and Complexes ; Photoreceptor and optogenetics research ; Porphyrin and Phthalocyanine Chemistry
Authors: Lamia A. Ismail | Rozan Zakaria | Eman Hassan | Mohammad Y. Alfaifi | Ali A. Shati | Serag Eldin I. Elbehairi | A.A. El-Bindary | Reda F.M. Elshaarawy
Source: RSC Advances (article, 2022-01-01)
Field: Chemistry — Organic Chemistry

Novel imidazolium-thiohydantoin hybrids and their Mn(<scp>iii</scp>) complexes for antimicrobial and anti-liver cancer applications We present the effective synthesis and structural characterization of three novel imidazolium-thiohydantoin ligands (IMTHs, 5a-c) and their Mn(iii) complexes (Mn(iii)IMTHs, 6a-c) in this study. The findings of elemental analyses, spectral analyses and magnetic measurements will be used to infer the stoichiometry, coordination styles, and geometrical aspects of Mn(iii)IMTHs. The new compounds were evaluated for their chemotherapeutic potential against ESKAPE pathogens and liver cancer (HepG2). According to the MIC and MBC values, the bactericidal and bacteriostatic activities of IMTHs have been significantly improved following coordination with the Mn(iii) ion. The MTT assay results showed that all Mn(iii)IMTHs had the potential to reduce the viability of liver carcinoma (HepG2) cells in a dose-dependent manner, with the BF<sub>4</sub>-supported complex (6b) outperforming its counterparts (6a and 6c) as well as a clinical anticancer drug (VBL). Additionally, Mn-IMTH<sub>2</sub> (6b) showed the highest level of selectivity (SI = 32.05) for targeting malignant cells (HepG2) over healthy cells (HL7702). Chemistry ; Liver cancer ; Selectivity ; Antimicrobial ; MTT assay ; Cancer ; Stoichiometry ; Combinatorial chemistry ; Nuclear chemistry ; Cancer research ; Biochemistry ; In vitro ; Hepatocellular carcinoma ; Biology ; Physical chemistry ; Organic chemistry ; Genetics ; Catalysis Synthesis and biological activity ; Bioactive Compounds and Antitumor Agents ; Multicomponent Synthesis of Heterocycles
Authors: Dmitry Gorbachev | E. B. Smith | Stephen P. Argent | Graham N. Newton | Hon Wai Lam
Source: Chemistry - A European Journal (article, 2022-06-05)
Field: Chemistry — Organic Chemistry

Synthesis of New Morphinan Opioids by TBADT‐Catalyzed Photochemical Functionalization at the Carbon Skeleton** The synthesis of new morphinan opioids by the addition of photochemically generated carbon-centered radicals to substrates containing an enone in the morphinan C-ring, is described. Using tetrabutylammonium decatungstate (TBADT) as a hydrogen atom transfer photocatalyst, diverse radical donors can be used to prepare a variety of C8-functionalized morphinan opioids. This work demonstrates the late-stage modification of complex, highly functionalized substrates. Chemistry ; Catalysis ; Surface modification ; Radical ; Ring (chemistry) ; Hydrogen atom ; Carbon atom ; Photochemistry ; Combinatorial chemistry ; Organic chemistry ; Group (periodic table) Radical Photochemical Reactions ; Catalytic C–H Functionalization Methods ; Sulfur-Based Synthesis Techniques
Authors: Haopeng Wei | Yihao Zheng | Xingcai Zhang | Ping Liang | Xiaokai Xu | Chaofan Hu | Xuejie Zhang | Bingfu Lei | Yingliang Liu | Jianle Zhuang
Source: Materials Advances (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

A rapid construction strategy of NaYF<sub>4</sub>:Yb,Er@CDs nanocomposites for dual-mode anti-counterfeiting A rapid construction strategy is reported to achieve the composite structure of NaYF 4 :Yb,Er and carbon dots (CDs) through electrostatic interactions. Nanocomposite ; Dual mode ; Materials science ; Dual (grammatical number) ; Mode (computer interface) ; Nanotechnology ; Optoelectronics ; Computer science ; Electronic engineering ; Engineering Carbon and Quantum Dots Applications ; Nanocluster Synthesis and Applications ; Quantum Dots Synthesis And Properties
Authors: Xiaoxuan Zeng | Yue Wu | Lin Zou | Xingwang Liu | Xin Qi | Zhen‐Qiang Yu
Source: Science China Materials (article, 2022-01-04)
Field: Materials Science — Materials Chemistry

Light-driven self-assembly of cyanostilbene derivative with reversible chirality in aqueous media Chirality (physics) ; Photoswitch ; Materials science ; Aqueous solution ; Self-assembly ; Amphiphile ; Irradiation ; Molecule ; Rational design ; Photochemistry ; Derivative (finance) ; Nanotechnology ; Organic chemistry ; Chemistry ; Copolymer ; Polymer ; Chiral symmetry Photochromic and Fluorescence Chemistry ; Supramolecular Self-Assembly in Materials ; Photoreceptor and optogenetics research
Authors: Mohammadrasoul Taghavi | Hossein Mosallaei
Source: Scientific Reports (article, 2022-11-21)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Increasing the stability margins using multi-pattern metasails and multi-modal laser beams Laser-driven metasails can enable reaching velocities far beyond the chemically propelled spacecrafts, which accounts for precise engineering of the acceleration and the stability degree of the lightsail across the Doppler-broadened band. All-dielectric metasurfaces have shown great promise toward the realization of low-weight photonic platforms suitable for integrating multiple functionalities. The most paramount factor in the stability analysis of lightsail is the coupling between displacement and rotation, which mainly determines the durability of the nanocraft against displacement and rotation offsets. In this work, the marginal stability conditions of laser-propelled lightsails have been extended by replacing the reflective elements near the edges portions of the sail with broad-band transmissive elements and applying a multi-objective genetic algorithm (GA) optimization to the proposed configuration. The presented design not only remarkably suppresses the amplitude of the oscillatory motion but also can decrease the center of the mass requirement of the lightsail while maintaining an acceptable acceleration time. Next, a configuration where the payload is at the non-illuminating side of the dual-portion sail is proposed to protect the payload from the intense laser beam. In this case, a spherical phase profile is imprinted across the reflective elements while it is being propelled by a multi-modal beam. Acceleration ; Rotation (mathematics) ; Displacement (psychology) ; Payload (computing) ; Laser ; Stability (learning theory) ; Optics ; Beam (structure) ; Coupling (piping) ; Modal ; Physics ; Computer science ; Materials science ; Acoustics ; Classical mechanics Metamaterials and Metasurfaces Applications ; Orbital Angular Momentum in Optics ; Micro and Nano Robotics
Authors: Yong‐Jie Hu
Source: Computational Materials Science (article, 2022-10-09)
Field: Materials Science — Materials Chemistry

First-principles approaches and models for crystal defect energetics in metallic alloys Energetics ; Materials science ; Crystal (programming language) ; Crystallographic defect ; Density functional theory ; Alloy ; Stacking ; Distortion (music) ; Perfect crystal ; Crystal structure ; Condensed matter physics ; Crystallography ; Thermodynamics ; Chemistry ; Computational chemistry ; Physics ; Metallurgy ; Computer science ; Bent molecular geometry Machine Learning in Materials Science ; Nuclear Materials and Properties ; High Temperature Alloys and Creep
Authors: Stephany M. Ramos De Dios | Virendra Kumar Tiwari | Christopher D. McCune | Ranjeet A. Dhokale | David B. Berkowitz
Source: Chemical Reviews (review, 2022-07-29)
Field: Chemistry — Organic Chemistry

Biomacromolecule-Assisted Screening for Reaction Discovery and Catalyst Optimization Reaction discovery and catalyst screening lie at the heart of synthetic organic chemistry. While there are efforts at <i>de novo</i> catalyst design using computation/artificial intelligence, at its core, synthetic chemistry is an experimental science. This review overviews biomacromolecule-assisted screening methods and the follow-on elaboration of chemistry so discovered. All three types of biomacromolecules discussed─enzymes, antibodies, and nucleic acids─have been used as "sensors" to provide a readout on product chirality exploiting their native chirality. Enzymatic sensing methods yield both UV-spectrophotometric and visible, colorimetric readouts. Antibody sensors provide direct fluorescent readout upon analyte binding in some cases or provide for cat-ELISA (Enzyme-Linked ImmunoSorbent Assay)-type readouts. DNA biomacromolecule-assisted screening allows for templation to facilitate reaction discovery, <i>driving</i> bimolecular reactions into a pseudo-unimolecular format. In addition, the ability to use DNA-encoded libraries permits the barcoding of reactants. All three types of biomacromolecule-based screens afford high sensitivity and selectivity. Among the chemical transformations discovered by enzymatic screening methods are the first Ni(0)-mediated asymmetric allylic amination and a new thiocyanopalladation/carbocyclization transformation in which both C-SCN and C-C bonds are fashioned sequentially. Cat-ELISA screening has identified new classes of sydnone-alkyne cycloadditions, and DNA-encoded screening has been exploited to uncover interesting oxidative Pd-mediated amido-alkyne/alkene coupling reactions. Chemistry ; Combinatorial chemistry ; Alkene ; Reductive amination ; Catalysis ; Analyte ; Enzyme catalysis ; Nanotechnology ; Organic chemistry Click Chemistry and Applications ; Chemical Synthesis and Analysis ; Advanced biosensing and bioanalysis techniques
Authors: Laurentiu Baltag | Corneliu Cojocaru | Andra-Cristina Enache | Petrişor Samoilă | Valeria Harabagiu
Source: Materials (article, 2022-10-27)
Field: Chemistry — Organic Chemistry

Ultrasonic-Assisted Rapid Preparation of Sulfonated Polyether Ether Ketone (PEEK) and Its Testing in Adsorption of Cationic Species from Aqueous Solutions Herein, we report a new approach for the sulfonation of polyether ether ketone (PEEK) following a shorter path of reaction undertaken at 60 °C under ultrasonication. The application of this method enabled the reduction of the reaction time from several hours to less than one hour, achieving a relevant sulfonation degree. The sulfonated-PEEK (SPEEK) was characterized by advanced chemical and physical instrumental methods. According to <sup>1</sup>H-NMR analysis, the degree of sulfonation of the polymer was equal to 70.3%. Advanced microscopy (SEM) showed that the fabricated SPEEK beads (2-4 mm) were porous inside with a log-normal distribution of pore sizes within the range 1.13-151.44 μm. As an application, the SPEEK polymer was tested for the adsorption of a cationic organic pollutant (Methylene blue, MB) from aqueous solutions. The equilibrium studies (isotherms) disclosed maximum adsorption capacities of 217 mg/g, 119 mg/g, and 68 mg/g at temperatures of 323 K, 313 K, and 300 K, respectively. The thermodynamic calculations indicated an endothermic effect (ΔH<sub>ad</sub> = +11.81 kJ/mol) of the investigated adsorption process. The maximum removal efficiency of 99.14% was established by process optimization using the design of experiments strategy and data-driven modeling. Additionally, molecular docking simulations were performed to disclose the mechanism of interaction at the molecular level between the adsorbent (SPEEK) and pollutant. Peek ; Cationic polymerization ; Aqueous solution ; Adsorption ; Ketone ; Ether ; Polyether ether ketone ; Materials science ; Ultrasonic sensor ; Polymer chemistry ; Chemical engineering ; Organic chemistry ; Chemistry ; Composite material ; Polymer Inorganic and Organometallic Chemistry ; Ionic liquids properties and applications ; Fuel Cells and Related Materials
Authors: Jiaolong Ren | Xiangquan Zhang | Hongbo Zhao | Lin Zhang | Jiale Yang | Gangting Tang | Jingchun Chen | Jian Wang | Min Li
Source: Measurement (article, 2022-09-05)
Field: Chemistry — Analytical Chemistry

Data-driven model for Fourier transform infrared spectrum characteristics of the aged modified bio-asphalt binder Fourier transform infrared spectroscopy ; Asphalt ; Fourier transform ; Materials science ; Infrared ; Biological system ; Proper orthogonal decomposition ; Computer science ; Algorithm ; Mathematics ; Composite material ; Chemical engineering ; Engineering ; Thermodynamics ; Physics ; Mathematical analysis ; Optics Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Asphalt Pavement Performance Evaluation
Authors: Sue-Yuan Fan | Sucharita Khuntia | Christine Heera Ahn | Bing Zhang | Li‐Chia Tai
Source: Chemosensors (article, 2022-01-06)
Field: Chemistry — Electrochemistry

Electrochemical Devices to Monitor Ionic Analytes for Healthcare and Industrial Applications Recent advances in electrochemical devices have sparked exciting opportunities in the healthcare, environment, and food industries. These devices can be fabricated at low costs and are capable of multiplex monitoring. This overcomes challenges presnted in traditional sensors for biomolecules and provides us a unique gateway toward comprehensive analyses. The advantages of electrochemical sensors are derived from their direct integration with electronics and their high selectivity along with sensitivity to sense a wide range of ionic analytes at an economical cost. This review paper aims to summarize recent innovations of a wide variety of electrochemical sensors for ionic analytes for health care and industrial applications. Many of these ionic analytes are important biomarkers to target for new diagnostic tools for medicine, food quality monitoring, and pollution detection. In this paper, we will examine various fabrication techniques, sensing mechanisms, and will also discuss various future opportunities in this research direction. Nanotechnology ; Computer science ; Health care ; Systems engineering ; Biochemical engineering ; Materials science ; Engineering Electrochemical Analysis and Applications ; Analytical Chemistry and Sensors ; Electrochemical sensors and biosensors
Authors: Chuxiang Zhou | Yang Bai | Huawei Zou | Shengtai Zhou
Source: Polymers (article, 2022-08-25)
Field: Materials Science — Materials Chemistry

Improving Thermal Conductivity of Injection Molded Polycarbonate/Boron Nitride Composites by Incorporating Spherical Alumina Particles: The Influence of Alumina Particle Size In this work, the influences of alumina (Al<sub>2</sub>O<sub>3</sub>) particle size and loading concentration on the properties of injection molded polycarbonate (PC)/boron nitride (BN)/Al<sub>2</sub>O<sub>3</sub> composites were systematically studied. Results indicated that both in-plane and through-plane thermal conductivity of the ternary composites were significantly improved with the addition of spherical Al<sub>2</sub>O<sub>3</sub> particles. In addition, the thermal conductivity of polymer composites increased significantly with increasing Al<sub>2</sub>O<sub>3</sub> concentration and particle size, which were related to the following factors: (1) the presence of spherical Al<sub>2</sub>O<sub>3</sub> particles altered the orientation state of flaky BN fillers that were in close proximity to Al<sub>2</sub>O<sub>3</sub> particles (as confirmed by SEM observations and XRD analysis), which was believed crucial to improving the through-plane thermal conductivity of injection molded samples; (2) the presence of Al<sub>2</sub>O<sub>3</sub> particles increased the filler packing density by bridging the uniformly distributed BN fillers within PC substrate, thereby leading to a significant enhancement of thermal conductivity. The in-plane and through-plane thermal conductivity of PC/50 μm-Al<sub>2</sub>O<sub>3</sub> 40 wt%/BN 20 wt% composites reached as high as 2.95 and 1.78 W/mK, which were 1183% and 710% higher than those of pure PC, respectively. The prepared polymer composites exhibited reasonable mechanical performance, and excellent electrical insulation properties and processability, which showed potential applications in advanced engineering fields that require both thermal conduction and electrical insulation properties. Materials science ; Boron nitride ; Composite material ; Thermal conductivity ; Polycarbonate ; Particle size ; Particle (ecology) ; Chemical engineering Thermal properties of materials ; Tribology and Wear Analysis ; Dielectric materials and actuators
Authors: Тatyana V. Volkova | О. Р. Симонова | German L. Perlovich
Source: Pharmaceutics (article, 2022-03-18)
Field: Materials Science — Materials Chemistry

Physicochemical Profile of Antiandrogen Drug Bicalutamide: Solubility, Distribution, Permeability The pharmacologically relevant physicochemical properties of the antiandrogen drug bicalutamide (BCL) have been determined for the first time. Solubility in aqueous solution, 1-octanol, n-hexane, and ethanol was measured by the shake flask method in the temperature range of 293.15−313.15 K. The compound was shown to be poorly soluble in aqueous medium and n-hexane; at the same time, an essentially higher solubility in the alcohols was revealed. The following order of molar solubility was determined: ethanol > 1-octanol > water ≈ n-hexane. The solubility was correlated with the Van’t Hoff and Apelblat equations. Evaluation of the Hansen solubility parameters and the atomic group contribution approach of Hoftyzer and Van Krevelen demonstrated consistency with the experimental data and good potential adsorption of bicalutamide. The temperature dependences of the distribution coefficients in the 1-octanol/water and n-hexane/water two-phase systems were measured and discussed in the framework of the thermodynamic approach. The ∆logD parameter determined from the distribution experiment clearly demonstrated the preference of the lipophilic delivery pathways for the compound in the biological media. The overall thermodynamic analysis based on the solubility and distribution results of the present study and the sublimation characteristics published previously has been performed. To this end, the thermodynamic parameters of the dissolution, solvation, and transfer processes were calculated and discussed in view of the solute-solvent interactions. The permeation rate of BCL through the PermeaPad barrier was measured and compared with PAMPA permeability. Solubility ; Chemistry ; Solvent ; Partition coefficient ; Octanol ; Hildebrand solubility parameter ; Dissolution ; Solvation ; Supersaturation ; Hexane ; Aqueous solution ; Chromatography ; Thermodynamics ; Permeation ; Organic chemistry ; Membrane Crystallization and Solubility Studies ; Analytical Chemistry and Chromatography ; Chemical Thermodynamics and Molecular Structure
Authors: Mehrnoosh Gholami | Zohre Mosakhani | Asma Barazandeh | Hamid Karyab
Source: Journal of Environmental Health Science and Engineering (article, 2022-11-24)
Field: Chemistry — Analytical Chemistry

Adsorption of organophosphorus malathion pesticide from aqueous solutions using nano-polypropylene-titanium dioxide composite: Equilibrium, kinetics and Optimization studies Adsorption ; Aqueous solution ; Langmuir adsorption model ; Titanium dioxide ; Fourier transform infrared spectroscopy ; Polypropylene ; Chemical engineering ; Materials science ; Response surface methodology ; Nanocomposite ; Nuclear chemistry ; Chemistry ; Analytical Chemistry (journal) ; Chromatography ; Composite material ; Organic chemistry Analytical chemistry methods development ; Adsorption and biosorption for pollutant removal ; Pesticide and Herbicide Environmental Studies