jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yinliang Zhang | Yunpeng Liu | Sizu Hou | Jianghai Geng | Ping Wang
Source: High Voltage (article, 2024-03-19)
Field: Materials Science — Polymers and Plastics

Study on moisture absorption characteristics of glass fibre‐reinforced epoxy resin material for composite insulators based on the 3D‐Fick model Abstract Long‐term exposure to moisture leads to a gradual deterioration of performance and reduced service life of glass fibre‐reinforced epoxy resin (GFRP) material in composite insulators. Therefore, it is necessary to analyse the moisture absorption characteristics of GFRP material and the evolution of damage to their internal interface properties. Moisture absorption tests on GFRP rod material used in composite insulators to obtain their three‐dimensional diffusion coefficients are conducted. Atomic force microscopy was then employed to obtain the composite material system's fibre/matrix interfacial phase parameters. Furthermore, a finite element model incorporating representative volume elements with interfacial phases and a mesoscale transient moisture absorption finite element model for the composite material was established. Finally, the moisture absorption characteristics of GFRP material and the evolution of damage to the interfacial phase under thermal‐humidity cycling conditions were investigated. The results showed that the diffusion coefficient along the fibre direction in GFRP material was higher than that in the perpendicular direction. The moisture diffusion finite element model, incorporating an anisotropic interfacial phase, fitted the anisotropic diffusion coefficients of GFRP material more accurately. As moisture invaded the GFRP material, the mismatch stresses continuously increased during the moisture absorption. Moreover, the non‐uniform arrangement of fibres resulted in uneven distribution of moisture‐induced stresses inside the material, leading to higher mismatch stresses in areas with dense fibre arrangements in the matrix. Prolonged high and low humidity cycles led to the development of micro‐cracks, micro‐porosity, and interface debonding along the fibre direction at the GFRP material interfaces, thereby affecting the anisotropic moisture absorption characteristics of the material. The findings of this study provide valuable insights into the mechanisms underlying the deterioration of GFRP material in composite insulator rods due to moisture degradation. Materials science ; Composite material ; Epoxy ; Composite number ; Moisture ; Glass fiber ; Absorption of water ; Absorption (acoustics) Natural Fiber Reinforced Composites ; Structural Behavior of Reinforced Concrete ; Innovative concrete reinforcement materials
Authors: Quentin Henry | Philippe Viot | Louise Le Barbenchon | Antonio Cosculluela | Jean-Benoît Kopp
Source: Journal of the European Ceramic Society (article, 2024-01-20)
Field: Materials Science — Ceramics and Composites

Influence of the microstructure on the compressive behaviour of porous aluminas: From microstructural characterisation to fracture mechanisms Materials science ; Porosity ; Composite material ; Microstructure ; Brittleness ; Compressive strength ; Grain size ; Elastic modulus ; Fracture (geology) Advanced ceramic materials synthesis ; Concrete and Cement Materials Research ; Composite Material Mechanics
Authors: Ratri Ariatmi Nugrahani | Tri Yuni Hendrawati | Ummul Habibah Hasyim | Fatma Nur Sarı | Anwar Ilmar Ramadhan
Source: Heliyon (article, 2024-05-01)
Field: Chemistry — Organic Chemistry

Kinetic parameter for scale-up and γ-oryzanol content of rice bran oil as antioxidant: Comparison of maceration, ultrasonication, pneumatic press extraction Rice bran oil is one of oryzanol source oils. Oryzanol is an antioxidant compound that is related to the absorption of cholesterol, and is used in hyperlipidemia treatment and menopause problems. RBO extraction, purification and its γ-oryzanol content have been carefully reviewed. The quality and concentration of γ-oryzanol depend on the extraction process and purification. In selecting the extraction method to obtain the highest oryzanol content, in addition to comparing the concentration of oryzanol obtained and it can also be done by comparing the extraction kinetics parameters. Modeling according to physical or empirical kinetics can contribute in increasing the result of extraction. This study aims to determine the highest oryzanol content in rice bran oil, comparing several extraction methods and studies of rice bran oil extraction kinetic is necessary for scale up purposes. In this study is conducted Rice Bran Oil Extraction with n-Hexane solvent using several different methods, such as maceration, ultrasonication, and pneumatic press extractions. Independent variable that is used is the extraction time and yield as dependent variable. The study shows that the best extraction method to get the highest yield is 10.34 % by ultrasonicator and oryzanol content is 5.09 mg/g by a pneumatic press machine. According to kinetic parameter k<sub>2</sub> is 0.001546, Cs is 0.0589, and h is 0.4707, R<sup>2</sup> = 0.9715 obtained from extraction using ultrasonicator. Rice bran oil ; Extraction (chemistry) ; Maceration (sewage) ; Bran ; Sonication ; Chemistry ; Chromatography ; Yield (engineering) ; Screw press ; Food science ; Materials science ; Raw material ; Organic chemistry Edible Oils Quality and Analysis ; Phytochemicals and Antioxidant Activities ; Spectroscopy and Chemometric Analyses
Authors: Takaaki Koyanagi | Charles Hawkins | Benjamin W. Lamm | Edgar Lara‐Curzio | Christian Deck | Yutai Katoh
Source: Ceramics International (article, 2024-04-23)
Field: Materials Science — Materials Chemistry

Mechanical degradation of duplex SiC-fiber reinforced SiC matrix composite tubes under a controlled high-temperature steam environment Materials science ; Composite material ; Cladding (metalworking) ; Embrittlement ; Composite number ; Cracking Nuclear Materials and Properties ; Advanced ceramic materials synthesis ; High Temperature Alloys and Creep
Authors: Qing-Xia Chen | Yuyang Lu | Yang Yang | Lige Chang | Yi Li | Yuan Yang | Zhen He | Jianwei Liu | Yong Ni | Shu‐Hong Yu
Source: Nature Communications (article, 2024-04-13)
Field: Materials Science — Materials Chemistry

Stress-induced ordering evolution of 1D segmented heteronanostructures and their chemical post-transformations Investigations of one-dimensional segmented heteronanostructures (1D-SHs) have recently attracted much attention due to their potentials for applications resulting from their structure and synergistic effects between compositions and interfaces. Unfortunately, developing a simple, versatile and controlled synthetic method to fabricate 1D-SHs is still a challenge. Here we demonstrate a stress-induced axial ordering mechanism to describe the synthesis of 1D-SHs by a general under-stoichiometric reaction strategy. Using the continuum phase-field simulations, we elaborate a three-stage evolution process of the regular segment alternations. This strategy, accompanied by easy chemical post-transformations, enables to synthesize 25 1D-SHs, including 17 nanowire-nanowire and 8 nanowire-nanotube nanostructures with 13 elements (Ag, Te, Cu, Pt, Pb, Cd, Sb, Se, Bi, Rh, Ir, Ru, Zn) involved. This ordering evolution-driven synthesis will help to investigate the ordering reconstruction and potential applications of 1D-SHs. Nanowire ; Materials science ; Nanotechnology ; Nanostructure ; Stoichiometry ; Phase (matter) ; Chemistry ; Physical chemistry Advanced Thermoelectric Materials and Devices ; Nanowire Synthesis and Applications ; 2D Materials and Applications
Authors: C. Jaymes Dionne | Sandip Thakur | Niklas Scholz | Patrick E. Hopkins | Ashutosh Giri
Source: npj Computational Materials (article, 2024-08-12)
Field: Materials Science — Materials Chemistry

Enhancing the thermal conductivity of semiconductor thin films via phonon funneling The second law of thermodynamics asserts that energy diffuses from hot to cold. The resulting temperature gradients drive the efficiencies and failures in a plethora of technologies. However, as the dimensionalities of materials shrink to the nanoscale regime, proper heat dissipation strategies become more challenging since the mean free paths of phonons become larger than the characteristic length scales. This leads to temperature gradients that are dependent on interfaces and boundaries, which ultimately can lead to severe thermal bottlenecks. Herein, we uncover a phenomenon which we refer to as ‘phonon funneling’, that allows the control of phonon transport to preferentially direct phonon energy away from geometrically confined interfacial thermal bottlenecks and into localized colder regions. This phenomenon supersedes heat diffusion based on the macroscale temperature gradients, thus introducing a nanoscale regime in which boundary scattering increases the phonon thermal conductivity of thin films, an opposite effect than what is traditionally realized. This work advances the fundamental understanding of phonon transport at the nanoscale and the role of efficient scattering methods for enhancing thermal transport. Phonon ; Semiconductor ; Thermal conductivity ; Materials science ; Condensed matter physics ; Conductivity ; Thin film ; Semiconductor materials ; Optoelectronics ; Physics ; Nanotechnology ; Composite material ; Quantum mechanics Thermal properties of materials ; Thermal Radiation and Cooling Technologies ; Advanced Thermoelectric Materials and Devices
Authors: Dieunel Dor | Alain Miranville | Morgan Pierre
Source: Mathematical Methods in the Applied Sciences (article, 2024-01-24)
Field: Materials Science — Materials Chemistry

Hyperbolic relaxation of the viscous Cahn–Hilliard equation with a symport term for biological applications We consider the hyperbolic relaxation of the viscous Cahn–Hilliard equation with a symport term. This equation is characterized by the presence of the additional inertial term that accounts for the relaxation of the diffusion flux. We suppose that is dominated by the viscosity coefficient . Endowing the equation with Dirichlet boundary conditions, we show that it generates a dissipative dynamical system acting on a certain phase‐space, depending on . This system is shown to possess a global attractor that is upper semicontinuous at . Then, we construct a family of exponential attractors which is a robust perturbation of an exponential attractor of the Cahn–Hilliard equation; namely, the symmetric Hausdorff distance between and tends to 0 as tends to in an explicitly controlled way. Finally, we present numerical simulations of the time evolution of weak solutions as a function of parameters. Mathematics ; Cahn–Hilliard equation ; Attractor ; Dissipative system ; Mathematical analysis ; Hausdorff dimension ; Exponential function ; Partial differential equation ; Physics Solidification and crystal growth phenomena ; Nonlinear Dynamics and Pattern Formation ; Fluid Dynamics and Thin Films
Authors: Mochammad Aqilah Herdiansyah | Arif Nur Muhammad Ansori | Viol Dhea Kharisma | Mochamad Radika Tory Alifiansyah | Dhea Anggraini | Qiara Amelia Putri Priyono | Putri Antika Yusniasari | Amelia Julia Tria Fetty | Rahadian Zainul | Maksim Rebezov | Evgeniy Kolesnik | Nikolai Maksimiuk
Source: Biosaintifika Journal of Biology & Biology Education (article, 2024-04-20)
Field: Chemistry — Organic Chemistry

In Silico Study of Cladosporol and Its Acyl Derivatives as Anti-Breast Cancer Against Alpha-Estrogen Receptor Breast cancer is a chronic health problem that causes 690,000 deaths worldwide. The development of secondary metabolite compounds from natural preparations through an in silico approach is needed as a predictive tool to prevent breast cancer, one of them is cladosporol from Cladosporium spp. This study aims to utilize an in silico approach to predict the potential of cladosporol against alpha-estrogen receptors. The alpha-estrogen receptor with code 6CBZ was selected based on group function as pharmacophore in ligand-receptor interaction. The methods used in this study are by using an in silico approach with Molegro Virtual Docker (MVD) Ver 5.5 for the docking process and CABS-flex 2.0 for identifying the stability of the complexes. ADMET properties analysis was also performed to know the pharmacokinetics attributes of cladosporol. Based on research conducted, stated that cladosporol octanoate has the lowest rerank score with a -84.3593 value and the RMSD value is 1.195 Å so it’s valid for molecular docking. Exploration of cladosporol for anti-breast cancer from Cladosporium spp fungi can be a novelty for the development of future pharmaceutical research. Thus, the development of anti-cancer drugs for early prevention can be carried out to reduce the number of breast cancer cases worldwide. In silico ; Alpha (finance) ; Estrogen receptor alpha ; Breast cancer ; Estrogen receptor ; Estrogen ; Cancer ; Chemistry ; Internal medicine ; Pharmacology ; Medicine ; Biochemistry ; Clinical psychology ; Gene Synthesis and biological activity ; Estrogen and related hormone effects ; Free Radicals and Antioxidants
Authors: Cleisson Schossler Garcia | Marcia Juciele da Rocha | Marcelo Heinemann Presa | Camila Simões Pires | Evelyn Mianes Besckow | Filipe Penteado | Caroline Signorini Gomes | Eder J. Lenardão | Cristiani Folharini Bortolatto | César Augusto Brüning
Source: PeerJ (article, 2024-03-15)
Field: Chemistry — Organic Chemistry

Exploring the antioxidant potential of chalcogen-indolizines throughout <i>in vitro</i> assays Reactive oxygen species (ROS) and reactive nitrogen species (RNS) are highly reactive molecules produced naturally by the body and by external factors. When these species are generated in excessive amounts, they can lead to oxidative stress, which in turn can cause cellular and tissue damage. This damage is known to contribute to the aging process and is associated with age-related conditions, including cardiovascular and neurodegenerative diseases. In recent years, there has been an increased interest in the development of compounds with antioxidant potential to assist in the treatment of disorders related to oxidative stress. In this way, compounds containing sulfur (S) and/or selenium (Se) have been considered promising due to the relevant role of these elements in the biosynthesis of antioxidant enzymes and essential proteins with physiological functions. In this context, studies involving heterocyclic nuclei have significantly increased, notably highlighting the indolizine nucleus, given that compounds containing this nucleus have been demonstrating considerable pharmacological properties. Thus, the objective of this research was to evaluate the <i>in vitro</i> antioxidant activity of eight S- and Se-derivatives containing indolizine nucleus and different substituents. The <i>in vitro</i> assays 1,1-diphenyl-2-picryl-hydrazil (DPPH) scavenger activity, ferric ion (Fe<sup>3+</sup>) reducing antioxidant power (FRAP), thiobarbituric acid reactive species (TBARS), and protein carbonylation (PC) were used to access the antioxidant profile of the compounds. Our findings demonstrated that all the compounds showed FRAP activity and reduced the levels of TBARS and PC in mouse brains homogenates. Some compounds were also capable of acting as DPPH scavengers. In conclusion, the present study demonstrated that eight novel organochalcogen compounds exhibit antioxidant activity. TBARS ; Antioxidant ; Chemistry ; DPPH ; Oxidative stress ; Reactive oxygen species ; Biochemistry ; Reactive nitrogen species ; Context (archaeology) ; Ferric reducing ability of plasma ; Thiobarbituric acid ; Pro-oxidant ; Lipid peroxidation ; Biology ; Antioxidant capacity Synthesis and Reactivity of Heterocycles ; Synthesis and Characterization of Pyrroles ; Cholinesterase and Neurodegenerative Diseases
Authors: Xuan Jiang | Kinyu Shon | Xiaofeng Li | Guoliang Cui | Yuanyuan Wu | Zhonghong Wei | Aiyun Wang | Xiaoman Li | Yin Lu
Source: Heliyon (review, 2024-06-29)
Field: Chemistry — Organic Chemistry

Recent advances in identifying protein targets of bioactive natural products Each approach presents benefits and drawbacks. In practice, a combination of methods is employed to identify targets of natural products. And natural products' innate functions-based approach is a rapid and selective strategy for target identification. This review provides valuable references for future research in this field, offering insights into techniques and methodologies. Identification (biology) ; Computational biology ; Drug discovery ; Biochemical engineering ; Natural (archaeology) ; Computer science ; Biology ; Bioinformatics ; Engineering ; Ecology Click Chemistry and Applications ; Chemical Synthesis and Analysis ; Microbial Natural Products and Biosynthesis
Authors: Nadia H. Metwally | Emad Abdullah Deeb | Ibrahim Walid Hasani
Source: BMC Chemistry (article, 2024-04-06)
Field: Chemistry — Organic Chemistry

Synthesis, anticancer evaluation, molecular docking and ADME study of novel pyrido[4ʹ,3ʹ:3,4]pyrazolo[1,5-a]pyrimidines as potential tropomyosin receptor kinase A (TrKA) inhibitors The starting compound 3-amino-1,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4,6(5H)-dione (1) is reacted with each of diketone and β-ketoester, forming pyridopyrazolo[1,5-a]pyrimidines 4a,b and 14a,b, respectively. The compounds 4 and 14 reacted with each of aromatic aldehyde and arenediazonium salt to give the respective arylidenes and arylhydrazo derivatives, respectively. The structure of the new products was established using spectroscopic techniques. The cytotoxic activity of selected targets was tested in vitro against three cancer cell lines MCF7, HepG2 and HCT116. The data obtained from enzymatic assays of TrKA indicated that compounds 7b and 16c have the strongest inhibitory effects on TrKA with IC<sub>50</sub> = 0.064 ± 0.0037 μg/ml and IC<sub>50</sub> = 0.047 ± 0.0027 μg/ml, respectively, compared to the standard drug Larotrectinib with IC<sub>50</sub> = 0.034 ± 0.0021 μg/ml for the HepG2 cancer cell line. In cell cycle analysis, compounds 7b, 15b, 16a and 16c caused the greatest arrest in cell cycle at the G2/M phase. In addition, compound 15b has a higher apoptosis-inducing effect (36.72%) than compounds 7b (34.70%), 16a (21.14) and 16c (26.54%). Compounds 7b, 16a and 16c were shown fit tightly into the active site of the TrKA kinase crystal structure (PDB: 5H3Q). Also, ADME study was performed on some selected potent anticancer compounds described in this study. Chemistry ; ADME ; Stereochemistry ; Kinase ; Cell cycle ; Cell cycle checkpoint ; Cell culture ; Quinazoline ; Apoptosis ; Docking (animal) ; In vitro ; Biochemistry ; Biology Synthesis and biological activity ; Quinazolinone synthesis and applications ; Synthesis of heterocyclic compounds
Authors: María Romero‐Ángel | Roumayssa Amrine | Beatriz Ávila‐Bolívar | Neyvis Almora‐Barrios | Carolina R. Ganivet | Natalia M. Padial | Vicente Montiel | José Solla‐Gullón | Sergio Tatay | Carlos Martí‐Gastaldo
Source: Journal of Materials Chemistry A (article, 2024-01-01)
Field: Chemistry — Inorganic Chemistry

Tailoring the efficiency of porphyrin molecular frameworks for the electroactivation of molecular N<sub>2</sub> The combination of compositional versatility and topological diversity for the integration of electroactive species into high-porosity molecular architectures is perhaps one of the main appeals of metal-organic frameworks (MOFs) in the field of electrocatalysis. This premise has attracted much interest in recent years, and the results generated have also revealed one of the main limitations of molecular materials in this context: low stability under electrocatalytic conditions. Using zirconium MOFs as a starting point, in this work, we use this stability as a variable to discriminate between the most suitable electrocatalytic reaction and specific topologies within this family. Our results revealed that the PCN-224 family is particularly suitable for the electroreduction of molecular nitrogen for the formation of ammonia with faradaic efficiencies above 30% in the presence of Ni<sup>2+</sup> sites, an activity that improves most of the catalysts described. We also introduce the fluorination of porphyrin at the <i>meso</i> position as a good alternative to improve both the activity and stability of this material under electrocatalytic conditions. Porphyrin ; Molecular nitrogen ; Metal-organic framework ; Materials science ; Nitrogen ; Ammonia ; Nanotechnology ; Chemistry ; Chemical engineering ; Photochemistry ; Organic chemistry ; Engineering Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Ammonia Synthesis and Nitrogen Reduction
Authors: Wei Wang | Jianye Gong | Jiaqiang Zhao | Hao Zhang | Wei Wen | Zujin Zhao | Yan Jie Li | Jianguo Wang | Cheng Zhi Huang | Peng Fei Gao
Source: Advanced Science (article, 2024-07-16)
Field: Chemistry — Physical and Theoretical Chemistry

Integration of Wallach's Rule into Intermolecular Charge Transfer: A Visual Strategy for Chiral Purification Exploring the molecular packing and interaction between chiral molecules, no matter single enantiomer or racemates, is important for recognition and resolution of chiral drugs. However, sensitive and non-destructive analysis methods are lacking. Herein, an intermolecular-charge transfer (ICT) based spectroscopy is reported to reveal the differences in interaction between the achiral acceptor 1,2,4,5-tetracyanobenzene (TCNB) and the chiral donors, including S, R, and racemic naproxen (S/R/rac-NAP). In this process, S-NAP+TCNB and R-NAP+TCNB display a narrower band gap attributed to the newly formed ICT state. In contrast, the mixed rac-NAP and TCNB exhibit almost no significant change due to the strong affinity between the stereoisomers according to the Wallach's rule. Thus, S/R-NAP can be easily distinguished from rac-NAP based on significantly different optical behavior. The single crystal analysis, infrared spectroscopy, fluorescence spectroscopy, and theoretical calculation of naproxen confirm the importance of carboxyl for this differentiation in molecular packing and interaction. In addition, the esterification derivatization of naproxen achieves the manipulation of the intermolecular interaction model of racemates from the absolute Wallach's rule to a coexisting form of Wallach's rule and ICT. Further, visualized chiral purification of naproxen by the simple cocrystallization method is achieved through the collaboration of ICT and Wallach's rule. Nap ; Intermolecular force ; Chemistry ; Naproxen ; Enantiomer ; Absolute configuration ; Molecule ; Derivatization ; Intramolecular force ; Hydrogen bond ; Crystallography ; Stereochemistry ; Organic chemistry ; Chromatography ; Mass spectrometry Crystallography and molecular interactions ; Molecular Sensors and Ion Detection ; Molecular spectroscopy and chirality