jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ta Tang | Sulgiye Park | Thomas Devereaux | Yu Lin | Chunjing Jia
Source: Communications Chemistry (article, 2024-09-01)
Field: Materials Science — Materials Chemistry

Molecular geometry specific Monte Carlo simulation of the efficacy of diamond crystal formation from diamondoids Diamondoids are a class of organic molecules with the carbon skeletons isostructural to nano-diamond, and have been shown to be promising precursors for diamond formation. In this work, the formation of diamond crystals from various diamondoid molecule building blocks was studied using our developed molecular geometry specific Monte Carlo method. We maintained the internal carbon skeletons of the diamondoid molecules, and investigated how the carbon-carbon bonds form between diamondoid molecules and how efficient the process is to form diamond crystals. The simulations show that higher diamondoid molecules can produce structures closer to a diamond crystal compared with lower diamondoid molecules. Specifically, using higher diamondoid molecules, larger bulk diamond crystals are formed with fewer vacancies. The higher propensity of certain diamondoids to form diamond crystals reveals insights into the microscopic processes of diamond formation under high-pressure high-temperature conditions. Diamondoid ; Diamond ; Isostructural ; Molecule ; Materials science ; Carbon fibers ; Nanotechnology ; Chemical physics ; Molecular dynamics ; Diamond cubic ; Computational chemistry ; Crystallography ; Chemistry ; Crystal structure ; Organic chemistry ; Composite material ; Composite number Diamond and Carbon-based Materials Research ; High-pressure geophysics and materials ; Force Microscopy Techniques and Applications
Authors: Lijun Wei | Mengdie Cai | Bixiao Zhou | Yuan Ping | Guowen Zhang | Xianglei Cheng
Source: Food Chemistry X (article, 2024-10-05)
Field: Chemistry — Analytical Chemistry

Novel sulphur-selective method for simultaneous determination of thiram and asomate based on carbon dots and its application in fruits Thiram (THI) and asomate (ASO) are frequently detected agrochemicals in food samples due to widespread use as fungicides. However, their detection suffers from matrix interference, or the necessity of derivatization before measurement. Integrating HPLC with a post-column carbon dots (CDs)-enhanced chemiluminescence (CL) system makes it possible to simultaneously separate and selectively detect ASO and THI in fruit samples free of derivatization and deep purification. The studies on mechanisms demonstrated that CD intermediates of anionic radical were responsible for the remarkable CL enhancement of ASO or THI. The CL intensity is directly proportional to the fungicide concentration, with the ranges of linearity for ASO and THI being 5-250 μg·L<sup>-1</sup> (<i>R</i> <sup><i>2</i></sup> <i>= 0.9993</i>) and 4-200 μg·L<sup>-1</sup> (<i>R</i> <sup><i>2</i></sup> <i>= 0.9986</i>), respectively, and the corresponding limits of detection (S/N = 3) being 1.61 and 1.33 μg·L<sup>-1</sup>, respectively. The developed method enables the exploration of the novelly sulphur-targeted CL application based on carbon nanomaterials. Thiram ; Sulfur ; Carbon fibers ; Chemistry ; Environmental chemistry ; Computer science ; Biology ; Horticulture ; Organic chemistry ; Fungicide ; Algorithm Dye analysis and toxicity ; Electrochemical sensors and biosensors ; Molecular Sensors and Ion Detection
Authors: Duc-Vinh Nguyen | Mohamed Jebahi | Victor Champaney | Francisco Chinesta
Source: International Journal of Material Forming (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Identification of material parameters in low-data limit: application to gradient-enhanced continua Identification (biology) ; Computer science ; Limit (mathematics) ; Computation ; Miniaturization ; Biochemical engineering ; Algorithm ; Mathematics ; Nanotechnology ; Materials science ; Engineering Microstructure and mechanical properties ; Composite Material Mechanics ; Force Microscopy Techniques and Applications
Authors: Magdi Awadalla Mohamed | Tilal Elsaman | Abozer Y. Elderdery | Abdullah Alsrhani | Heba Bassiony Ghanem | Majed Mowanes Alruwaili | Siddiqa M. A. Hamza | Salma Elhadi Ibrahim Mekki | Hazim Abdullah Alotaibi | Jeremy Mills
Source: International Journal of Molecular Sciences (article, 2024-10-07)
Field: Chemistry — Organic Chemistry

Unveiling the Anticancer Potential: Computational Exploration of Nitrogenated Derivatives of (+)-Pancratistatin as Topoisomerase I Inhibitors Cancer poses a substantial global health challenge, driving the need for innovative therapeutic solutions that offer improved effectiveness and fewer side effects. Topoisomerase I (Topo I) has emerged as a validated molecular target in the pursuit of developing anticancer drugs due to its critical role in DNA replication and transcription. (+)-Pancratistatin (PST), a naturally occurring compound found in various <i>Amaryllidaceae</i> plants, exhibits promising anticancer properties by inhibiting Topo I activity. However, its clinical utility is hindered by issues related to limited chemical availability and aqueous solubility. To address these challenges, molecular modelling techniques, including virtual screening, molecular docking, molecular mechanics with generalised born and surface area solvation (MM-GBSA) calculations, and molecular dynamics simulations were utilised to evaluate the binding interactions and energetics of PST analogues with Topo I, comparing them with the well-known Topo I inhibitor, Camptothecin. Among the compounds screened for this study, nitrogenated analogues emerged as the most encouraging drug candidates, exhibiting improved binding affinities, favourable interactions with the active site of Topo I, and stability of the protein-ligand complex. Structural analysis pinpointed key molecular determinants responsible for the heightened potency of nitrogenated analogues, shedding light on essential structural modifications for increased activity. Moreover, in silico absorption, distribution, metabolism, excretion, and toxicity (ADMET) predictions highlighted favourable drug-like properties and reduced toxicity profiles for the most prominent nitrogenated analogues, further supporting their potential as effective anticancer agents. In summary, this screening study underscores the significance of nitrogenation in augmenting the anticancer efficacy of PST analogues targeting Topo I. The identified lead compounds exhibit significant potential for subsequent experimental validation and optimisation, thus facilitating the development of novel and efficacious anticancer therapeutics with enhanced pharmacological profiles. Topoisomerase ; Topoisomerase inhibitor ; Chemistry ; Computational biology ; Biochemistry ; Stereochemistry ; Biology ; Enzyme Chemical synthesis and alkaloids ; Synthesis and pharmacology of benzodiazepine derivatives ; Cancer therapeutics and mechanisms
Authors: Gilles Dossche | Kevin De Ras | Joris Thybaut | Kevin M. Van Geem
Source: Energy & Fuels (article, 2024-03-13)
Field: Materials Science — Materials Chemistry

Unimolecular Decomposition of 1,3-Dioxetane and 1,3,5-Trioxane Derivatives: Fast and Accurate Estimation of Kinetic Parameters Oxymethylene ethers (OMEs) are a high-potential novel type of e-fuel, which could play an important role in the transition toward a sustainable transportation sector. During the low-temperature oxidation of these OMEs, various cyclic ethers, such as 1,3-dioxetane and 1,3,5-trioxane derivatives, can be formed. However, the current lack of accurate reaction rate coefficients for the unimolecular decomposition of these cyclic ethers has been highlighted as an important obstacle in the development of detailed kinetic models for the low-temperature oxidation of larger OME molecules. In this light, a database with quantum chemical results has been constructed consisting of 34 4-membered ring and 34 6-membered ring cyclic ethers representing important functional groups present during the low-temperature oxidation of OMEs. This database has been used for the development of three estimation methods for the reaction rate coefficients, i.e., rate rules, the Evans–Polanyi relationship, and kinetic group additivity. Balancing performance and complexity, these three methods are currently still the most commonly used estimation methods by automatic kinetic model generation tools. Based upon an assessment of the results, kinetic group additivity was found to be the most accurate method, reaching kinetic accuracy, i.e., a maximum deviation of 1 order of magnitude, for all but one of the 4-membered rings and all but four of the 6-membered ring cyclic ethers. Interactions between the terminal end of a substituent and the ring in combination with the relative stability of different isomers have been proposed to be the main reason for the significant variations between the reaction rate coefficients of the various species. The kinetic parameters can be easily used for the development of detailed kinetic models for larger OMEs based on first principles. Chemistry ; Ring (chemistry) ; Kinetic energy ; Decomposition ; Trioxane ; Substituent ; Computational chemistry ; Reaction rate constant ; Reaction rate ; Kinetics ; Organic chemistry ; Catalysis Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Free Radicals and Antioxidants
Authors: Zhen Wang | Ziyu Zhou | Ming Wu | Zhende Zhu
Source: Scientific Reports (article, 2024-11-02)
Field: Materials Science — Materials Chemistry

A thermodynamic based constitutive model considering the mutual influence of multiple physical fields In multiple physical fields, the mutual influence among these fields can significantly impact material elastoplasticity. This paper proposes a thermodynamic-based constitutive model that incorporates the mutual influence of multiple physical fields. Rather than treating physical field characteristics as adjustable "parameters" affecting material coefficients, the proposed model employs a thermodynamic dissipation potential derived from the Onsager reciprocity relations, accounting for thermodynamic forces coupling. This dissipation potential ensures that the thermodynamic flow in the stress field is influenced by both stress field and other physical fields thermodynamic forces, which describes the plastic flow under multiple physical fields, while preserving thermodynamic duality. The paper begins with the formulation of a generalized thermodynamic model applicable to diverse materials and types of coupled fields, which is then degraded to a specific model for AA5182-O AlMg alloy under the influence of temperature and strain rate fields coupling. Given the universal applicability of the generalized model, such degradation provides a structured approach framework for developing thermodynamics-based constitutive models. For different materials encountered in practical engineering, new thermodynamic forces can be introduced to describe their unique mechanical properties while preserving the overarching thermodynamics-based model framework, thereby facilitating model scalability. The paper concludes with a validation example, showing that within the Portevin-Le Chatelie (PLC) regime, the plastic flow stress of AA5182-O AlMg alloy decreases with increasing strain rate at low temperatures but increases at high temperatures. The accurate simulation of these distinct strain rate effects crucially relies on integrating the mutual influence of temperature field and strain rate field. Computer science ; Statistical physics ; Physics High-Velocity Impact and Material Behavior ; High-pressure geophysics and materials ; Elasticity and Material Modeling
Authors: Anna Krzak | A. J. Nowak | Jiří Frolec | Tomáš Králı́k | Maciej Kotyk | Dariusz Boroński | G. Matula
Source: Materials (article, 2024-11-06)
Field: Materials Science — Materials Chemistry

Analysis of Mechanical Properties and Thermal Conductivity of Thin-Ply Laminates in Ambient and Cryogenic Conditions It is widely known that glass-epoxy laminates are renowned for their high stiffness, good thermal properties, and economic qualities. For this reason, composite materials find successful applications in various industrial sectors such as aerospace, astronautics, the storage sector, and energy. The aim of this study was to investigate the mechanical and thermal properties of composite materials comprising two different types of epoxy resin and three different hardeners, both at room temperature and under cryogenic conditions. The samples were produced at IZOERG (Gliwice, Poland) using a laboratory hot-hydraulic-press technique. During cyclic loading-unloading tests, degradation up to a strain level of 0.6% was observed both at room temperature (RT) and at 77 K. For a glass-reinforced composite with YDPN resin (EP_1_1), the highest degradation was recorded at 18.84% at RT and 33.63% at 77 K. We have also investigated the temperature dependence of thermal conductivity for all samples in a wide temperature range down to 5 K. The thermal conductivity was found to be low and had a relative difference of up to 20% among the composites. The experimental results indicated that composites under cryogenic conditions exhibited less damage and were stiffer. It was confirmed that the choice of hardener significantly influenced both properties. Materials science ; Thermal conductivity ; Composite material ; Cryogenic temperature ; Thermal ; Composite laminates ; Conductivity ; Composite number Thermal properties of materials ; Composite Material Mechanics ; Advanced ceramic materials synthesis
Authors: Guangchang CHEN | Xiu-Zhi Duan | Jingyi Zhu | Qing GONG | Delong Cai | Yuhang Li | Donglei YANG | Piao Chen | Xinming Li | X.W. Deng | Yu Jing | Boya Liu | Peigang He | Dechang Jia | Yu Zhou
Source: Journal of Inorganic Materials (article, 2024-11-15)
Field: Materials Science — General Materials Science

Advanced Ceramic Materials in Helicopter Special Structures: Research Progress and Application Prospect To further expand the application of advanced ceramic materials in helicopters, this paper reviews their application in helicopter structures both domestically and internationally.It emphasizes the technical maturity and development trends of various ceramic materials in helicopter specific structural applications, such as energy impactprotection parts, energy conversion components, and corrosion protection areas.By comparing the gaps between domestic and international use of advanced ceramic materials in helicopter specific structures, the paper provides suggestions for the future development.Recommendations include the use of reaction-sintered contoured integrated opaque armor ceramics and polycrystalline transparent armor ceramics for the high-speed dynamic impact energy protection parts, cermet composite coatings compatible with epoxy resin composite substrates for the low-energy impact protection parts, and hybrid ceramic matrix composite/polymer matrix composite (HCMC-PMC) materials for the thermal shock protection parts.Additionally, multifunctional composite materials, such as high-performance miniature piezoelectric ceramic thin film functional devices and flexible hybrid electronic structures based on micro-piezoelectric ceramic materials, should be developed for the mechanical and electrical energy conversion components.Microwave-absorbing ceramic composites derived from polymer-derived ceramics that are compatible with epoxy resin composite substrates are recommended for the electromagnetic and thermal energy conversion components.Furthermore, high-performance abrasion-resistant and corrosion-resistant Sol-Gel coatings are suggested for the corrosion protection areas.It is also essential to establish a high-speed dynamic energy impact protection mechanism for helicopters, optimize the ballistic performance of protective materials, and develop advanced ceramic materials digital testing and verification technologies, represented by multi-functional composite materials for helicopter specific structures.These efforts will greatly shorten the application cycle of advanced ceramic materials and reduce the verification cost. Materials science ; Ceramic ; Systems engineering ; Nanotechnology ; Engineering physics ; Engineering ethics ; Construction engineering ; Composite material ; Engineering Material Properties and Applications
Authors: J. Symons | Charlie L. Hall | James F. McCabe | Simon R. Hall
Source: Crystal Growth & Design (article, 2024-03-01)
Field: Materials Science — Materials Chemistry

Morphological Control of Crystalline Savolitinib via the Volatile Deep Eutectic Solvent Technique Savolitinib is a compound that can crystallize in an undesirable, high aspect ratio needle morphology. This morphology type may cause issues in downstream processing. This paper demonstrates a unique method to alter the crystal morphology of savolitinib to make it more processable, resulting in the active pharmaceutical ingredient (API) crystallizing out in considerably more processable stellates. The volatile deep eutectic solvent technique presents a simple and scalable method for changing the crystal morphology while maintaining the polymorph of the API in this case, confirmed via powder X-ray diffraction and differential scanning calorimetry analysis. Differential scanning calorimetry ; Eutectic system ; Morphology (biology) ; Materials science ; Deep eutectic solvent ; Active ingredient ; Solvent ; Chemical engineering ; Crystallography ; Crystal (programming language) ; Crystal structure ; Nanotechnology ; Chemistry ; Organic chemistry ; Computer science ; Microstructure ; Bioinformatics Crystallization and Solubility Studies ; Microwave-Assisted Synthesis and Applications ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Moein Monemi | S. Mohammad Shahrtash | Mohsen Kalantar
Source: Heliyon (article, 2024-07-01)
Field: Materials Science — Materials Chemistry

Failure type and failure level detection of insulators according to monitored leakage current Due to the ever-increasing growth of electric energy consumption, the production of high-quality, reliable and high-reliability electricity is very important. Therefore, it is essential to have distribution and sub-transmission networks with a good reliability factor. In power distribution and sub-transmission lines, it is necessary to somehow isolate the conductors under voltage from the towers, and insulators are used for this purpose. These insulators have two main tasks. One of the main tasks of insulators is to isolate (insulate) the line conductor from the body of the tower. The insulators must be able to isolate the high voltages of the lines from the body of the tower without having a leakage current, and on the other hand, the insulators must be able to withstand the mechanical forces resulting from the weight of the conductors and the applied forces caused by wind and ice. Also, leakage current is one of the important parameters for condition monitoring of insulators in power grid lines. Failure to inspect the insulation for contamination and health conditions will lead to insulator failure and will cause faults in the electrical system. Therefore, it is very important to monitor the condition of the insulator. Based on this, in this paper, according to the data related to leakage current and also according to the introduced wear out function, a procedure for measuring the condition of insulators has been obtained. Finally, the condition of each insulator will be determined according to the defined indicators. Also, the failure level of each monitored data will be obtained using sensitivity analysis. Insulator (electricity) ; Electric power transmission ; Conductor ; Electrical conductor ; Electrical engineering ; Transmission line ; Leakage (economics) ; Voltage ; Electricity ; Engineering ; Reliability (semiconductor) ; Reliability engineering ; Forensic engineering ; Materials science ; Power (physics) ; Composite material High voltage insulation and dielectric phenomena ; Thermal Analysis in Power Transmission ; Power Line Inspection Robots
Authors: Ryan D. Norton | Amanda J. Haes | Alexei V. Tivanski
Source: The Journal of Physical Chemistry C (article, 2024-10-02)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Effects of Cosolvent on the Intermolecular Interactions between an Analyte and a Gold Nanostar Surface Studied Using SERS For surface-enhanced Raman scattering (SERS), reproducible solution-phase results are typically obtained using nanoparticles functionalized with surface-stabilizing molecules that can prevent the adsorption of analyte molecules with surface affinities lower than those of the stabilizing agent. Herein, we investigate the effects of intermolecular interactions between a nonthiolated analyte and cosolvent to facilitate and modulate analyte adsorption to gold nanostars. SERS, extinction spectroscopy, transmission electron microscopy (TEM), and density functional theory (DFT) calculations are employed in this regard. Tetrahydrofuran (THF) is utilized as a cosolvent in water to facilitate the detection of acetylsalicylic acid (aspirin) on anisotropic gold nanoparticles. Intermolecular interactions between the analyte, solvent, and surface are modulated by changing the solution composition to understand how THF facilitates the SERS detection of aspirin in THF-water cosolvents. SERS signals for 5 mM aspirin arise only in the presence of THF at and above 60 mM, while no signal with or without THF below 60 mM is observed. SERS detection of aspirin is hypothesized to depend on THF forming a hydrogen-bonded complex with aspirin that reduces aspirin hydrophobicity, thus stabilizing the acid form of the molecule and allowing it to weakly interact with the gold nanoparticles. The aspirin-THF complex adsorbs to the gold surface through π-orbital overlap between the aromatic ring and gold, where additional THF weakens orbital overlap. Understanding the mechanism by which organic cosolvents facilitate the SERS detection of nonthiolated analytes such as aspirin, in aqueous media, allows other cosolvents, nonthiolated analytes, and other surfaces to obtain a SERS signal in a variety of systems. Intermolecular force ; Analyte ; Intermolecular interaction ; Nanotechnology ; Chemistry ; Materials science ; Physical chemistry ; Molecule ; Organic chemistry Gold and Silver Nanoparticles Synthesis and Applications ; Electrochemical Analysis and Applications ; Electron and X-Ray Spectroscopy Techniques