jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Azeema Munir | Sidra Ayaz | Afzal Shah | Tayyaba Kokab | Faiza Jan Iftikhar | Anwar‐ul‐Haq Ali Shah | Muhammad Abid Zia
Source: American Journal of Physical Chemistry (article, 2021-01-01)
Field: Chemistry — Organic Chemistry

Computational Studies of the Role of Substituents on the Reactivity and Biological Activities of Naphthoic Acid Substituents play a major role in influencing the reactivity and biological activity of aromatic compounds. Substituents affect the conductivity of molecular electronic and photoresponsive switches, light harvesting dye-sensitized solar cells and organic electroluminescent devices. A number of quantum mechanical methods corresponding to stabilization energy, charge of substituent active region, energy dispersive analysis, and molecular electrostatic potential help in the description of substituent effect in aromatic systems. In the present work we carried out computational studies for the estimation of chemical and structural properties of a chemical library of nine <i>ortho</i> substituted naphthoic acids. The chemical reactivity of the selected substituted naphthoic acids was assessed from a number of physicochemical properties such as total energy, HOMO-LUMO gap, chemical hardness, binding energy, ionization potential, electron affinity, electronegativity, electrochemical potential, global softness, electrophilicity and dipole moment. The effect of the electron-donor groups on conjugation of <i>ortho</i> substituted naphthoic acid was investigated by correlating the calculated rotational barriers of transition state of <i>cis</i> and <i>trans</i> <i>ortho</i>-substituted naphthoic acids to observe change in single bond length, double bond length, bond angle, dihedral angle, and rotational frequency of carboxylic group of substituted napthoic acids. The rotational barrier correlated with the geometric, atomic, molecular, and spectroscopic parameters. Moreover, quantitative structure–activity relationship (QSAR) analyses was performed and the obtained structural properties were linked with biological activities. Electronegativity ; Substituent ; Chemistry ; Dihedral angle ; HOMO/LUMO ; Reactivity (psychology) ; Molecular geometry ; Electrophile ; Bond length ; Computational chemistry ; Ionization energy ; Molecule ; Stereochemistry ; Organic chemistry ; Ionization ; Hydrogen bond Free Radicals and Antioxidants ; Molecular spectroscopy and chirality ; Nonlinear Optical Materials Research
Authors: Mark Carrington | Nakul Rampal | David G. Madden | Daniel O’Nolan | Nicola Casati | Giorgio Divitini | Ritums Cepitis | Jesus A. Martin Ilan | Ceren Çamur | Joaquín Silvestre‐Albero | Feliz Zamora | S. N. Taraskin | Karena W. Chapman | David Fairen‐Jiménez
Source: ChemRxiv (preprint, 2021-04-08)
Field: Materials Science — Materials Chemistry

Sol-Gel Processing of a Covalent Organic Framework for the Generation of Hierarchically Porous Monolithic Adsorbents Covalent organic frameworks (COFs) have emerged as a versatile materials platform for applications including chemical separations, water purification, chemical reaction engineering and energy storage. Their inherently low mechanical stability, however, frequently renders existing methods of pelletisation ineffective contributing to pore collapse, pore blockage or insufficient densification of crystallites. Here, we present a general process for the shaping and densifying of COFs into centimetre-scale porous monolithic pellets without the need for templates, additives or binders. This process minimises mechanical damage from shear-induced plastic deformation and further provides a network of interparticle mesopores that we exploit in accessing analyte capacities above those achievable from the intrinsic porosity of the COF framework. Using a lattice-gas model, we accurately capture the monolithic structure across the mesoporous range and tie pore architecture to performance characteristics in both gas storage and separation applications. Collectively, these findings represent a substantial step in the practical applicability of COFs and other mechanically weak porous materials. Materials science ; Porosity ; Mesoporous material ; Nanotechnology ; Pellets ; Porous medium ; Template ; Covalent organic framework ; Chemical engineering ; Composite material ; Chemistry ; Organic chemistry Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Mesoporous Materials and Catalysis
Authors: Gadang Priyotomo | Siska Prifiharni | Lutviasari Nuraini | Joko Triwardono | Ahmad Royani | Sundjono Sundjono | Ibrahim Purawiardi | Hadi Gunawan
Source: Walailak Journal of Science and Technology (WJST) (article, 2021-08-27)
Field: Materials Science — Materials Chemistry

A Field Study of Atmospheric Corrosion of Carbon Steel after Short Exposure in Pelabuhan Ratu, West Java Province, Indonesia The investigation of atmospheric corrosion of mild carbon steel as representative of offshore infrastructure has been carried out in the marine tropical of Pelabuhan Ratu, West Java, Indonesia. They are exposed up to 76 days of periods, and their corrosion rates are determined according to ASTM G1-03. The surface morphology, the elemental compositions and compounds were observed using a scanning electron microscope (SEM), energy dispersive spectroscopy (EDS) and X-ray diffraction (XRD), respectively. The environmental parameters of the test site are monitored during exposure, such as air temperature, relative humidity (RH), airborne salinity and dew temperature. Based on the results, the corrosion rates of steels were 2.79 and 2.8 mpy within the 27 and 76 days exposures, respectively. The presence of chloride deposition on the surface of steel can increase the severity of corrosion. Moreover, the detrimental effect of chloride was observed in rust product, which was covered by an oxygen element. The main phases of rust products present were magnetite (Fe3O4) and hematite (α-Fe2O3.H2O). Several cracks were observed in the rust layer, which tended to exfoliate and lose adherence and protectiveness from further corrosion attack. HIGHLIGHTS The presence of chloride deposition on the surface of steel can increase the severity of corrosion. The severity of corrosion attack mainly depends on the exposure time and some climatic parameters, such as relative humidity (RH), air temperature and chloride airborne. The uniform distribution of the chloride tends to increase the production of ferrous chloride in high RH condition and the aqueous layer deposited on carbon steel. There are two phases on corroded carbon steel such as hematite (α-Fe2O3.H2O) and Magnetite (Fe3O4) after exposure GRAPHICAL ABSTRACT Corrosion ; Chloride ; Relative humidity ; Metallurgy ; Rust (programming language) ; Scanning electron microscope ; Materials science ; Composite material Corrosion Behavior and Inhibition ; Petroleum Processing and Analysis ; Cultural Heritage Materials Analysis
Authors: Jikai Mao | Lvtao Huang | Fan Li | Fang Chen | Jingan Lou | X. Shan | Dongdong Yu | Jianguang Zhou
Source: Molecules (article, 2021-11-10)
Field: Materials Science — Electronic, Optical and Magnetic Materials

60-nt DNA Direct Detection without Pretreatment by Surface-Enhanced Raman Scattering with Polycationic Modified Ag Microcrystal Derived from AgCl Cube Direct detection of long-strand DNA by surface-enhanced Raman scattering (SERS) is a valuable method for diagnosis of hereditary diseases, but it is currently limited to less than 25-nt DNA strand in pure water, which makes this approach unsuitable for many real-life applications. Here, we report a 60-nt DNA label-free detection strategy without pretreatment by SERS with polyquaternium-modified Ag microcrystals derived from an AgCl cube. Through the reduction-induced decomposition, the size of the about 3 × 3 × 3 μm<sup>3</sup> AgCl cube is reduced to Ag, and the surface is distributed with the uniform size of 63 nm silver nanoparticles, providing a large area of a robust and highly electromagnetic enhancement region. The modified polycationic molecule enhances the non-specific electrostatic interaction with the phosphate group, thereby anchoring DNA strands firmly to the SERS enhanced region intactly. As a result, the single-base recognition ability of this strategy reaches 60-nt and is successfully applied to detect thalassemia-related mutation genes. Raman scattering ; DNA ; Nanotechnology ; Nanoparticle ; Detection limit ; Materials science ; Cube (algebra) ; Chemistry ; Surface modification ; Raman spectroscopy ; Chromatography ; Optics ; Physics ; Biochemistry ; Physical chemistry Gold and Silver Nanoparticles Synthesis and Applications ; Advanced biosensing and bioanalysis techniques ; Nanocluster Synthesis and Applications
Authors: C J Sreedhara | K N Dayananda | Narayana K Jannu
Source: World Journal of Advanced Research and Reviews (article, 2021-11-30)
Field: Materials Science — General Materials Science

Advanced composite materials: Innovations in material science and engineering applications Advanced composite materials represent a revolutionary class of engineered materials that have transformed numerous industries through their exceptional combination of mechanical properties, lightweight characteristics, and design flexibility. This comprehensive study examines the evolution, current state, and future prospects of composite materials in modern engineering applications. The research encompasses polymer matrix composites, ceramic matrix composites, metal matrix composites, and emerging nanocomposite systems, analyzing their microstructural characteristics, manufacturing processes, and performance attributes. Through systematic analysis of recent developments in fiber reinforcement technologies, matrix systems, and interface engineering, this paper demonstrates how advanced composites achieve property combinations that exceed those of traditional materials. The investigation reveals that next-generation composite materials can achieve strength-to-weight ratios up to 5 times higher than conventional materials while offering enhanced durability, corrosion resistance, and thermal performance. The findings highlight critical applications in aerospace, automotive, energy, and biomedical sectors, where composite materials enable unprecedented design possibilities and performance improvements. This research provides comprehensive insights into the fundamental science underlying composite material behavior and identifies key technological trends that will shape the future of advanced materials engineering. Composite number ; Materials science ; Engineering ; Biochemical engineering ; Composite material Material Properties and Applications ; Additive Manufacturing and 3D Printing Technologies
Authors: Zubair Ashraf | Daud Rafique | Tahir Mehmood | Daniyal Akbar
Source: Research Square (preprint, 2021-03-24)
Field: Materials Science — Materials Chemistry

Ab-Initio Study of Electronic and Structural Properties for BaSnO3&amp;nbsp;Compound Using DFT Calculations and FP-LAPW Technique in Wein2k Software Ab initio ; Electronic structure ; Density functional theory ; Ab initio quantum chemistry methods ; Computational chemistry ; Materials science ; Chemistry ; Physics ; Quantum mechanics ; Molecule Electronic and Structural Properties of Oxides ; Magnetic and transport properties of perovskites and related materials ; Advanced materials and composites
Authors: Ibnu Syuhada | Nikodemus U.J. Hauwali | Ahmad Rosikhin | Euis Sustini | Fatimah A. Noor | Toto Winata
Source: Scientific Reports (article, 2021-02-11)
Field: Materials Science — Materials Chemistry

Bond order redefinition needed to reduce inherent noise in molecular dynamics simulations In this work, we present the bond order redefinition needed to reduce the inherent noise in order to enhance the accuracy of molecular dynamics simulations. We propose defining the bond order as a fraction of energy distribution. It happens due to the character of the material in nature, which tries to maintain its environment. To show the necessity, we developed a factory empirical interatomic potential (FEIP) for carbon that implements the redefinition with a short-range interaction approach. FEIP has been shown to enhance the accuracy of the calculation of lattice constants, cohesive energy, elastic properties, and phonons compared to experimental data, and can even be compared to other potentials with the long-range interaction approach. The enhancements due to FEIP can reduce the inherent noise, then provide a better prediction of the energy based on the behaviour of the atomic environment. FEIP can also transform simple two-body interactions into many-body interactions, which is useful for enhancing accuracy. Due to implementing the bond order redefinition, FEIP offers faster calculations than other complex interatomic potentials. Computer science ; Statistical physics ; Molecular dynamics ; Noise (video) ; Range (aeronautics) ; Lattice (music) ; Interatomic potential ; Bond order ; Energy (signal processing) ; Biological system ; Algorithm ; Bond length ; Computational chemistry ; Physics ; Materials science ; Chemistry ; Artificial intelligence ; Molecule ; Quantum mechanics ; Acoustics Machine Learning in Materials Science ; Thermal properties of materials ; Boron and Carbon Nanomaterials Research
Authors: Mariya Shapovalova | Олексій Водка
Source: Bulletin of the National Technical University «KhPI» Series Dynamics and Strength of Machines (article, 2021-12-31)
Field: Materials Science — General Materials Science

Two-level mathematical models for determining the stress state and life plate with a hole Modern trends in the development of mechanical engineering and other industries related to the production of materials and structures with a given set of physical, mechanical, and technological properties are aimed at reducing material consumption, energy consumption, increasing accuracy, reliability, and competitiveness of the manufactured product. Therefore, the creation of mathematical methods for assessing the stress state of structural elements based on the analysis of the elastic characteristics of a material, taking into account the peculiarities of its internal microstructure, is an actual task. The considered algorithm includes the following stages: identification of strength parameters using data obtained from images of the material microstructure; study of the stress-strain state of the model based on the variational-difference finite element method; formation of a system of linear algebraic equations for solving the problem of analyzing the elastic properties of a material using the plane problem of the theory of elasticity; construction of the material yield surface for a series of tests based on the strength criteria of composite materials, taking into account the different resistance of the material under tensile and compressive loads. Based on the developed mathematical model, the SSS and the yield surface of the plate with a hole are estimated. Structural analysis is performed at the macro and micro levels. The occurrence of plastic deformations at the micro-level can lead to the development of cracks and structural damage at the macro level. As a result of the study, the probability of plastic deformation in the plate is determined, and the critical zones of the model are established. The practical significance of the results obtained is to create an approach to assessing the mechanical properties of a material, such as elastic modulus, shear modulus, Poisson's ratio, and their probabilistic characteristics following the internal material structure. The proposed approach contributes to the expansion of knowledge about the material and allows to increase the valuable information obtained by modeling. To assess the probability of plastic deformations, the generated method uses the entire set of probabilistic characteristics of the yield surface. Macro ; Finite element method ; Structural engineering ; Elasticity (physics) ; Materials science ; Plane stress ; Ultimate tensile strength ; Computer science ; Composite material ; Engineering Material Properties and Applications ; Engineering Diagnostics and Reliability ; Structural mechanics and materials
Authors: Mahmood Khudhair | Monther Faisal Mahdi | Ayad Kareem Khan | Basma Abd Razik
Source: Egyptian Journal of Chemistry (article, 2021-05-15)
Field: Chemistry — Organic Chemistry

Molecular Modeling, Drug Design and Binding Evaluation of New Oxazole Derivatives as Cyclooxygenase Inhibitors Furan, oxazole-derived Schiff base, and different aldehydes are to be combined to study their potential activities including anti-inflammatory action through COX enzyme inhibition. Molecular docking studies determine the most detailed probable view of drug-receptor interaction and have created a new rational approach to drug design. It suggests that these twelve compounds have strong interaction with COX-1 and COX-2 enzymes, which are responsible for the activity. In this article, 12 oxazole derivatives were docked inside cyclooxygenase-1 (COX-1) and cyclooxygenase-2 (COX-2) enzyme’s crystal structures to calculate the binding potency of each derivative within the active site. Molecular modeling and In silico prediction of ADME properties approaches were conducted and the two most effective derivatives were chosen with docking binding range (-10.311 to -9.02) kcal/mol and (-9.642 to -9.18) respectively. The binding ability of indomethacin, aspirin, and mofezolac were selected as non-selective COX inhibitors. Whereas celecoxib, valdecoxib, rofecoxib, and parecoxib stand for selective COX inhibitors. Valdecoxib ; Oxazole ; Chemistry ; Cyclooxygenase ; ADME ; Stereochemistry ; Molecular model ; Docking (animal) ; Pharmacology ; Rofecoxib ; In silico ; Enzyme ; Celecoxib ; Isoxazole ; Pharmacophore ; Active site ; Binding site ; Drug ; Biochemistry ; Medicine ; In vitro Synthesis and biological activity ; Inflammatory mediators and NSAID effects ; Synthesis of β-Lactam Compounds
Authors: Prabhat Kumar Thella | V. Ulagamuthalvi
Source: Revue d intelligence artificielle (article, 2021-04-30)
Field: Chemistry — Analytical Chemistry

A Group Labelled Classification Model for Accurate Medical Plant Detection Used in Drug Preparation The use of medical plants in the preparation of medicines has been increased in recent years. Medical plants are an essential component in the production of medicinal products. Medicines are made from root powder or plant leaves. When the herbal medicine is reduced to powder, more experience is required to determine the medicinal product through pharmacognoses. Inaccurate medical plants can cause patients serious health problems. For standardization and quality control of medical drugs the correct identification of the powder shape of medical plants is important. Medical plants are currently classified using a chemical leaf-based assessment, physical assessment and biological assessment. In medicine industry it is extremely necessary to identify the right medicinal plants for the preparation of a medicine. Its leaves form, color and texture are the key features needed to recognize a medicinal plant. In hierarchical clustering technology, the coefficient of inconsistency is used to generate natural clusters. Intra class differences can be seen with the amount of clusters obtained for plant organisms. The aggregate of the corresponding vectors of each sample of a cluster is calculated for one cluster representation. In terms of its leaf samples, therefore, the multiple members of the valued interval type are used to represent the plants in an effective way. The proposed model performs classification of leaf features using group labelled clustering model and then perform locking of labelling. This paper considers a Group Labelled Classification (GLC) Model that examines feature on the front and back of a green leaf, along with morphological characteristics, to achieve a specific optimal combination of features that optimize the recognition rate. The proposed model efficiently extracts the relevant features only from the medical leaf for accurate medical leaf detection. The proposed model is compared with the traditional methods and the results show that the proposed model performance is better. Identification (biology) ; Cluster analysis ; Standardization ; Medicinal plants ; Component (thermodynamics) ; Computer science ; Feature (linguistics) ; Data mining ; Artificial intelligence ; Traditional medicine ; Medicine ; Biology ; Botany Spectroscopy and Chemometric Analyses ; Smart Agriculture and AI
Authors: Kuan-Rong Hao | Xingyu Ma | Hou-Yi Lyu | Zhen‐Gang Zhu | Qing‐Bo Yan | Gang Su
Source: arXiv (Cornell University) (preprint, 2021-04-02)
Field: Materials Science — Materials Chemistry

The atlas of ferroicity in two dimensional MGeX3 family: room-temperature ferromagnetic half metals and unexpected ferroelectricity and ferroelasticity Two-dimensional (2D) ferromagnetic and ferroelectric materials attract unprecedented attention due to the spontaneous-symmetry-breaking induced novel properties and multifarious potential applications. Here we systematically investigate a large family (148) of 2D MGeX3 (M = metal elements, X = O/S/Se/Te) by means of the high-throughput first-principles calculations, and focus on their possible ferroic properties including ferromagnetism, ferroelectricity, and ferroelasticity. We discover eight stable 2D ferromagnets including five semiconductors and three half-metals, 21 2D antiferromagnets, and 11 stable 2D ferroelectric semiconductors including two multiferroic materials. Particularly, MnGeSe3 and MnGeTe3 are predicted to be room-temperature 2D ferromagnetic half metals with Tc of 490 and 308 K, respectively. It is probably for the first time that ferroelectricity is uncovered in 2D MGeX3 family, which derives from the spontaneous symmetry breaking induced by unexpected displacements of Ge-Ge atomic pairs, and we also reveal that the electric polarizations are in proportion to the ratio of electronegativity of X and M atoms, and IVB group metal elements are highly favored for 2D ferroelectricity. Magnetic tunnel junction and water-splitting photocatalyst based on 2D ferroic MGeX3 are proposed as examples of wide potential applications. The atlas of ferroicity in 2D MGeX3 materials will spur great interest in experimental studies and would lead to diverse applications. Ferroelectricity ; Ferroelasticity ; Ferromagnetism ; Condensed matter physics ; Multiferroics ; Electronegativity ; Materials science ; Ferromagnetic material properties ; Semiconductor ; Symmetry breaking ; Physics ; Magnetization ; Magnetic field ; Optoelectronics ; Quantum mechanics ; Dielectric 2D Materials and Applications ; Multiferroics and related materials ; Iron-based superconductors research
Authors: Zeena Z. Al Abdali | Maysam H. Al Fakri
Source: Baghdad Science Journal (article, 2021-03-30)
Field: Chemistry — Analytical Chemistry

Spectrophotometric and Spectrofluorimetric Determination of Terazosin in Tablets by Eosin Y Simple, sensitive and accurate two methods were described for the determination of terazosin. The spectrophotometric method (A) is based on measuring the spectral absorption of the ion-pair complex formed between terazosin with eosin Y in the acetate buffer medium pH 3 at 545 nm. Method (B) is based on the quantitative quenching effect of terazosin on the native fluorescence of Eosin Y at the pH 3. The quenching of the fluorescence of Eosin Y was measured at 556 nm after excitation at 345 nm. The two methods obeyed Beer’s law over the concentration ranges of 0.1-8 and 0.05-7 µg/mL for method A and B respectively. Both methods succeeded in the determination of terazosin in its tablets Eosin Y ; Eosin ; Chemistry ; Fluorescence ; Quenching (fluorescence) ; Terazosin ; Absorption (acoustics) ; Chromatography ; Analytical Chemistry (journal) ; Nuclear chemistry ; Materials science ; Staining ; Optics ; Organic chemistry Analytical Methods in Pharmaceuticals ; Analytical Chemistry and Chromatography ; Pharmacological Effects and Assays