jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: N.N. Gedam - | A.V. Kadu - | S.V. Jagtap -
Source: International Journal For Multidisciplinary Research (article, 2023-01-27)
Field: Materials Science — Materials Chemistry

Synthesis and Gas Sensing Properties of Manganese Ferrite Nanoparticles by Sol - Gel Method The purpose of this study is to determine the effect of temperature on the microstructure of Manganese Ferrite (MnFe2O4) nanoparticles. The synthesis of MnFe2O4 (MFO) nanoparticles carried out by using sol - gel citrate method followed by calcinations. The nanocomposite was characterized by means of x-ray powder diffraction. Obtained XRD measurement data was crystalline in phase with a spinel structure. Additionally, sensor performance of undoped and surface modified by 1.5 wt % Pd over MFO were studied under different operating temperature and different reducing gases such as NH3, H2S, CO and ethanol. The result reveals that material exhibit excellent sensitivity and selectivity toward ammonia gas at 1800C proving their applicability in gas sensors. Materials science ; Spinel ; Nanoparticle ; Microstructure ; Sol-gel ; Nanocomposite ; Manganese ; Ferrite (magnet) ; Selectivity ; Ammonia ; Chemical engineering ; Diffraction ; Analytical Chemistry (journal) ; Nanotechnology ; Composite material ; Metallurgy ; Chemistry ; Chromatography ; Catalysis ; Organic chemistry Magnetic Properties and Synthesis of Ferrites ; Gas Sensing Nanomaterials and Sensors
Authors: Renebeth B. Payod | Aliaxandr Pushkarchuk | Dominik L. Michels | Dmitry Lyakhov | Vasil A. Saroka
Source: Research Square (preprint, 2023-11-28)
Field: Chemistry — Organic Chemistry

Comparative Analysis of Absorption Resonances between Carbynes and Cyclo[n]carbons Carbyne ; Chemistry ; Ring (chemistry) ; Carbon fibers ; Molecular orbital ; Redistribution (election) ; Resonance (particle physics) ; Carbon chain ; Spectral line ; Atomic physics ; Molecular physics ; Crystallography ; Computational chemistry ; Materials science ; Molecule ; Physics ; Organic chemistry ; Quantum mechanics Fullerene Chemistry and Applications ; Organometallic Complex Synthesis and Catalysis ; Advanced Chemical Physics Studies
Authors: Hong Ju | Di Zhu | S. Liu | Hanzhi LI
Source: Materials Science (article, 2023-08-16)
Field: Materials Science — Materials Chemistry

The Quantum Chemical Investigation on the Structure-Activity Relationship of a Schiff Base Corrosion Inhibitor This study investigated the relationship between the molecular structure and the corrosion inhibition efficiency of three corrosion inhibitors for steel in acidic media using the DFT method. First, the molecular conformations of the three compounds were optimized and the populations of charges and frontier orbitals were obtained at the B3LYP/6-311G level. Quantum chemical parameters were also obtained by calculations, including the highest occupied molecular orbital energy (EHOMO), the energy gap (ELUMO−EHOMO), the total energy of the molecule, the dipole moment and the number of electrons transferred (ΔN). The results of the correlation between quantum chemical parameters and inhibition efficiencies demonstrated that the inhibition efficiency of the inhibitors increased with the decrease of ELUMO-EHOMO and the increase of ΔN. The regions with nitrogen and oxygen atoms are the sites most likely to bond with iron atoms by donating electrons. Quantum chemical ; Molecule ; Chemistry ; Dipole ; Molecular orbital ; Corrosion inhibitor ; Electron ; Atomic orbital ; Schiff base ; Band gap ; Chemical bond ; HOMO/LUMO ; Corrosion ; Computational chemistry ; Materials science ; Crystallography ; Organic chemistry Corrosion Behavior and Inhibition ; Inorganic and Organometallic Chemistry ; Concrete Corrosion and Durability
Authors: Jan Finkbeiner | Samuel Tovey | Christian Holm
Source: arXiv (Cornell University) (preprint, 2023-09-07)
Field: Materials Science — Materials Chemistry

Generating Minimal Training Sets for Machine Learned Potentials This letter presents a novel approach for identifying uncorrelated atomic configurations from extensive data sets with a non-standard neural network workflow known as random network distillation (RND) for training machine-learned inter-atomic potentials (MLPs). This method is coupled with a DFT workflow wherein initial data is generated with cheaper classical methods before only the minimal subset is passed to a more computationally expensive ab initio calculation. This benefits training not only by reducing the number of expensive DFT calculations required but also by providing a pathway to the use of more accurate quantum mechanical calculations for training. The method's efficacy is demonstrated by constructing machine-learned inter-atomic potentials for the molten salts KCl and NaCl. Our RND method allows accurate models to be fit on minimal data sets, as small as 32 configurations, reducing the required structures by at least one order of magnitude compared to alternative methods. Workflow ; Computer science ; Artificial neural network ; Training set ; Quantum ; Ab initio ; Training (meteorology) ; Distillation ; Uncorrelated ; Algorithm ; Machine learning ; Artificial intelligence ; Mathematics ; Chemistry ; Physics ; Quantum mechanics Machine Learning in Materials Science ; Nuclear Physics and Applications ; X-ray Diffraction in Crystallography
Authors: Wei Luo | C. Gasper | S. Zhang | Pei-Ling Sun | Ulumuddin, N. | Petrova, A. | Lysogorskiy, Y. | Drautz, R. | Xie, Z. | Korte-Kerzel, S.
Source: arXiv (Cornell University) (preprint, 2023-08-17)
Field: Materials Science — Materials Chemistry

Origins of limited non-basal plasticity in the μ-phase at room temperature We unveil a new non-basal slip mechanism in the μ-phase at room temperature using nanomechanical testing, transmission electron microscopy and atomistic simulation. The (1-105) planar faults with a displacement vector of 0.07[-5502] can be formed by dislocation glide. They do not disrupt the Frank-Kasper packing and therefore enable the accommodation of plastic strain at low temperatures without requiring atomic diffusion. The intersections between the (1-105) planar faults and basal slip result in stress concentration and crack nucleation during loading. Nucleation ; Slip (aerodynamics) ; Materials science ; Plasticity ; Planar ; Transmission electron microscopy ; Crystallography ; Basal plane ; Dislocation ; Condensed matter physics ; Composite material ; Nanotechnology ; Chemistry ; Thermodynamics ; Physics ; Computer science Microstructure and mechanical properties ; Force Microscopy Techniques and Applications ; Ion-surface interactions and analysis
Authors: Yuetao Zhang | Huanli Dong | Zhao‐Yan Sun | Zeyuan Dong | Xiaokong Liu
Source: Chemical Research in Chinese Universities (article, 2023-10-01)
Field: Materials Science — Polymers and Plastics

Polymer Science Polymer ; Polymer science ; Materials science ; Composite material Polymer Science and PVC ; Advanced Polymer Synthesis and Characterization ; Chemistry and Stereochemistry Studies
Authors: Sung Moon Ko | Sumin Lee | Dae-Woong Jeong | Woohyung Lim | Sehui Han
Source: arXiv (Cornell University) (preprint, 2023-10-10)
Field: Materials Science — Materials Chemistry

Geometrically Aligned Transfer Encoder for Inductive Transfer in Regression Tasks Transfer learning is a crucial technique for handling a small amount of data that is potentially related to other abundant data. However, most of the existing methods are focused on classification tasks using images and language datasets. Therefore, in order to expand the transfer learning scheme to regression tasks, we propose a novel transfer technique based on differential geometry, namely the Geometrically Aligned Transfer Encoder (GATE). In this method, we interpret the latent vectors from the model to exist on a Riemannian curved manifold. We find a proper diffeomorphism between pairs of tasks to ensure that every arbitrary point maps to a locally flat coordinate in the overlapping region, allowing the transfer of knowledge from the source to the target data. This also serves as an effective regularizer for the model to behave in extrapolation regions. In this article, we demonstrate that GATE outperforms conventional methods and exhibits stable behavior in both the latent space and extrapolation regions for various molecular graph datasets. Extrapolation ; Transfer of learning ; Encoder ; Computer science ; Transfer (computing) ; Regression ; Manifold (fluid mechanics) ; Space (punctuation) ; Artificial intelligence ; Riemannian manifold ; Offset (computer science) ; Point (geometry) ; Data point ; Algorithm ; Latent variable ; Pattern recognition (psychology) ; Mathematics ; Geometry Machine Learning in Materials Science ; Gaussian Processes and Bayesian Inference ; Model Reduction and Neural Networks
Authors: Г.Б. Крыжевич
Source: МОРСКИЕ ИНТЕЛЛЕКТУАЛЬНЫЕ ТЕХНОЛОГИИ (article, 2023-11-26)
Field: Materials Science — General Materials Science

Method for assessing the fatigue life of ship structures made of polymer composite materials Целью настоящей статьи является формировка основных положений метода расчета на уста­лость судовых конструкций из ПКМ с учетом закономерностей усталостного разрушения элементов композитных конструкций водоизмещающего судна и их нагружения в условиях морского волнения. Для достижения цели проведен обзор и анализ существующих математических моделей, описывающих усталостное разрушение элементов из слоистых полимерных композиционных материалов, работающих в условиях одноосного растяжения-сжатия. Ре­зультаты анализа использованы для разработки рекомендаций по аппроксимации кривой усталости, диаграммы предельных амплитуд цикла и выбору ги­потезы нелинейного суммирования усталостных повреждений. Предложены расчетные приемы приближенной оценки параметров долговременного распределения амплитуд напряжений в связях корпуса, вызванный общим изгибом судна на нерегулярном морском волнении. Разработан метод расчетно-экспериментального определения усталостной долговечности элементов и узлов корпуса водоизмещающего судна. The purpose of this article is to formulate the main provisions of the method for calculating the fatigue of ship structures made of PCM, taking into account the laws of fatigue failure of composite structure elements and their loading in sea waves. To achieve the goal, a review and analysis of existing mathematical models describing the fatigue failure of elements made of layered polymer composite materials operating under conditions of uniaxial tension-compression was carried out. The results of the analysis were used to develop recommendations for approximating the fatigue curve, the diagram of the limiting amplitudes of the cycle, and choosing the hypothesis of nonlinear summation of fatigue damage. Calculation methods for an approximate estimation of the parameters of the long-term distribution of stress amplitudes in the hull bonds, caused by the general bending of the ship in irregular sea waves, are proposed. A method has been developed for the calculation and experimental determination of the fatigue life of elements and assemblies of the hull of a displacement vessel. Hull ; Structural engineering ; Tension (geology) ; Bending ; Composite number ; Vibration fatigue ; Diagram ; Nonlinear system ; Limiting ; Stress (linguistics) ; Amplitude ; Displacement (psychology) ; Compression (physics) ; Materials science ; Fatigue testing ; Engineering ; Computer science ; Composite material ; Mechanical engineering ; Physics Material Properties and Applications ; Structural mechanics and materials ; Engineering Diagnostics and Reliability
Authors: М.Ю. Миронов
Source: МОРСКИЕ ИНТЕЛЛЕКТУАЛЬНЫЕ ТЕХНОЛОГИИ (article, 2023-11-26)
Field: Materials Science — Materials Chemistry

Comparison of averaged unsteady and spectral responses of beam structures Работа посвящена управлению динамическими свойствами конструкций, нагрузка на которые задается в виде спектра силового или инерционного воздействия. Согласно положениям линейной спектральной теории, суммарный квазистатический спектральный отклик балки есть квадратичная комбинация активных собственных форм, взвешенных зависящими от вида нагрузки амплитудными коэффициентами. На основе рассмотренных в работах [1]-[2] матричных зависимостей анализа чувствительности определяются производные от спектрального отклика кусочно-призматической балки по параметрам проектирования. Используется МКЭ в варианте метода перемещений для плоской балочной модели, аналитические методы получения производных от частот, форм колебаний и нестационарных откликов, метод для комбинации модальных откликов как корня из суммы квадратов [7]. Для модели балки с большим числом КЭ выполнено сравнение распределения спектрального отклика и интегрально осредненного нестационарного отклика [3]. The work is devoted to the control of the dynamic properties of structures, the load on which is set in the form of a spectrum of force or inertia effects. According to the provisions of linear spectral theory, the total quasi-static spectral response of a beam is a quadratic combination of active eigenforms weighted by amplitude coefficients depending on the type of load. On the basis of the matrix dependencies of sensitivity analysis considered in [1]-[2], the derivatives of the spectral response of a piecewise prismatic beam are determined according to the design parameters. The FEM is used in a variant of the displacement method for a flat beam model, analytical methods for obtaining derivatives of frequencies, waveforms and non-stationary responses, a method for combining modal responses as the root of the sum of squares [7]. For a beam model with a large number of QE, a comparison of the distribution of the spectral response and the integrally averaged nonstationary response was performed [3]. Mathematics ; Beam (structure) ; Piecewise ; Mathematical analysis ; Inertia ; Displacement (psychology) ; Matrix (chemical analysis) ; Modal analysis ; Piecewise linear function ; Modal ; Finite element method ; Physics ; Classical mechanics ; Optics ; Materials science Structural mechanics and materials ; Material Properties and Applications ; Elasticity and Wave Propagation
Authors: T. Hori | Shuya Kakinuma | Naoya Ohtsuka | Takeshi Fujinami | Toshiyasu Suzuki | Norie Momiyama
Source: ChemRxiv (preprint, 2023-05-19)
Field: Chemistry — Organic Chemistry

Organic Base-Mediated Wittig Reaction of Perfluorohalogenated Benzaldehydes for Designing Halogen Bond-Driven Smart Polymer Materials: Toward Digitalization as Reliable Strategy in Organic Synthesis The Wittig reaction of perfluorohalobenzaldehydes was systematically studied to investigate perfluorohalostyrenes (TFXS) as functional monomers of halogen bond-driven smart polymer materials. The reaction proceeded efficiently in THF using 1,1,3,3-tetramethylguanidine as the organic base. The number of nitrogen atoms in the organic base played an important role in the production of TFXS. The present approach does not only contribute to the study of halogen bond-based functional molecules but also presents digitalization as a potential strategy in organic synthesis. Halogen ; Organic synthesis ; Wittig reaction ; Base (topology) ; Polymer ; Monomer ; Organic molecules ; Chemistry ; Halogen bond ; Molecule ; Organic chemistry ; Combinatorial chemistry ; Catalysis Phosphorus compounds and reactions ; Synthesis and Reactivity of Sulfur-Containing Compounds ; Fluorine in Organic Chemistry
Authors: Kartik Maity | Volodymyr Bon | Stefan Kaskel
Source: ChemRxiv (preprint, 2023-01-11)
Field: Chemistry — Inorganic Chemistry

Towards controlled partial desolvation of guest-responsive Metal-Organic Frameworks for precise porosity control Desolvation of guest responsive metal-organic frameworks (MOFs) under dynamic vacuum often leads to the collapse of the pores whereas supercritical CO2 (SC-CO2) drying was found to be the best alternative way to overcome the challenge of MOF desolvation. Nevertheless, some of the MOFs collapse during desolvation by SC-CO2 drying method. SC-CO2 drying always leads to complete desolvation of the MOFs except the metal-coordinated solvent molecules. However, controlled and partial desolvation of the MOFs can be a possible way to restrict the pore collapse of the frameworks. The importance of nuanced desolvation is demonstrated for two iso-structural newly designed tetra-carboxylic acid-based Cu-MOFs (DUT-202, DUT-203). These MOFs switch to a contracted pore phase upon complete desolvation of the solvent molecules either by vacuum treatment or SC-CO2 drying method. Therefore, a controlled desolvation technique has been followed to activate DUT-202, 203 while the closely trapped DMF remains coordinated which is essential to retain the microporous nature of the framework. Acetone-exchanged Cu-MOFs were treated under argon flow to replace the weakly connected solvent molecules inside the pores but not the strongly trapped guest molecules and the activated phases were found to have open pore phase with microporous nature. Interestingly the contracted pore phase can be reopened by heating in DMF for several hours. Microporous material ; Porosity ; Molecule ; Solvent ; Metal-organic framework ; Phase (matter) ; Supercritical fluid ; Chemical engineering ; Materials science ; Acetone ; Nanotechnology ; Chemistry ; Physical chemistry ; Organic chemistry ; Composite material ; Adsorption Metal-Organic Frameworks: Synthesis and Applications ; Enhanced Oil Recovery Techniques ; Corrosion Behavior and Inhibition
Authors: Gao Shuyan | Junming Zhou | Yan Zhang | Zihan Zhang
Source: Cambridge Explorations in Arts and Sciences (article, 2023-07-13)
Field: Materials Science — Materials Chemistry

A wearable flexible battery using human body temperature differences Ionic battery materials are widely used in wearable devices, especially ionic gel materials. In the face of a variety of ionic thermoelectric materials, it is a key issue to select the appropriate thermoelectric ones for different artificial heart power supply needs. In this study, it is aimed to establish a database of ionic thermoelectric materials for existing wearable devices, compare the battery performance under different boundary conditions and different materials based on the physical model of the battery, and select the optimal battery material suitable for an artificial heart. 72 kinds of ionic thermoelectric materials were identified through a literature review. The properties of ionic thermoelectric materials were comprehensively considered from the aspects of the Seebeck coefficient, electric conductivity, and power factor. The materials were determined by a thermoelectric figure of merit (ZT). The physical model of the battery was established by Solidworks. The three-dimensional physical field of thermoelectric materials was analyzed by COMSOL, so as to clarify the temperature and potential change characteristics of thermoelectric materials under different boundary conditions and different material types. Finally, the thermoelectric material with the largest electric potential energy was selected. Under a constant temperature boundary condition of 33 ℃ and 5 ℃, the maximum potential produced was 23.21 mV. By changing the materials and keeping other conditions unchanged, it was found that the potential generated by the six ion gel materials is mostly mV. Thermoelectric effect ; Battery (electricity) ; Thermoelectric generator ; Seebeck coefficient ; Thermoelectric materials ; Materials science ; Ionic bonding ; Thermoelectric cooling ; Mechanical engineering ; Engineering physics ; Computer science ; Power (physics) ; Ion ; Engineering ; Thermodynamics ; Chemistry ; Physics Advanced Thermoelectric Materials and Devices ; Green IT and Sustainability ; Supercapacitor Materials and Fabrication
Authors: V. A. Suvorov | Р.В. Васильев
Source: МОРСКИЕ ИНТЕЛЛЕКТУАЛЬНЫЕ ТЕХНОЛОГИИ (article, 2023-11-26)
Field: Materials Science — General Materials Science

Optimization Of the truss structure of a Ship Crane Manipulator Made from Polymer Composites Проектирование судового оборудования из композитных материалов является актуальным направлением судостроения. Методики расчёта и оптимизации подобного рода конструкций представляют научный и практический интерес для повышения экономической эффективности производства. В работе представлена инженерная методика оптимизации стрелы конструкции судового крана-манипулятора из полимерных композиционных материалов условию прочности, жесткости и устойчивости. Расчет НДС производился методом конечных элементов. Для сокращения параметров оптимизации и проектирования были выведены конструкторские, технологические и ресурсные ограничения. Сформированные ограничения позволили сократить количество независимых параметров в пять раз. По результатам исследования методов поиска при решении задачи оптимизации выбрана комбинация метода квази Монте Карло и метода Джая. Разработанная методика соответствует правилам Морского и Речного Регистра Судоходства, что позволяет сертифицировать полученную конструкцию в будущем. В результате применения методики снижение веса конструкции составило 18%. Расчётное время составило одни сутки, что удовлетворяет инженерным требованиям. Design of ship equipment from composite materials is a modern direction in shipbuilding. Methods for calculating and optimizing structures of this type are of scientific and practical interest for increasing the economic efficiency of production. The article presents an engineering technique for optimizing the design of a ship crane-manipulator boom based on modern computer simulation tools and numerical optimization methods. The loads on the crane arising due to the ship’s motion were obtained and specified, and the requirements for the finite element model for strength and stability analysis were derived. After that, constructive, technological, and resource constraints were derived to reduce the number of independent optimization parameters. The mass reduction problem was set and solved by combining the screening method and Jaya algorithm. The developed technique complies with the rules of the Maritime and River Register of Shipping, which makes it possible to further certify the resulting design. As a result of applying the technique, the weight of the structure decreased by 18%. The estimated time was one day, which satisfies engineering requirements. Shipbuilding ; Truss ; Finite element method ; Constructive ; Naval architecture ; Boom ; Reduction (mathematics) ; Computer science ; Engineering design process ; BARGE ; Resource (disambiguation) ; Structural engineering ; Engineering ; Mechanical engineering ; Marine engineering ; Mathematics ; Process (computing) Material Properties and Applications ; Mathematical Control Systems and Analysis ; Stonefly species taxonomy and ecology