jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Abdolraouf Samadi‐Maybodi | Hashem Ghezel-Sofla
Source: Research Square (preprint, 2022-04-21)
Field: Materials Science — Materials Chemistry

Co/Ni/Al-LTH layered triple hydroxides with zeolitic imidazolate frameworks (ZIF-8) as high efficient removal of diazinon from aqueous solution Zeolitic imidazolate framework ; Imidazolate ; Aqueous solution ; Layered double hydroxides ; Metal-organic framework ; Diazinon ; Chemistry ; Chemical engineering ; Materials science ; Nanotechnology ; Inorganic chemistry ; Adsorption ; Organic chemistry ; Hydroxide ; Engineering Layered Double Hydroxides Synthesis and Applications ; Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Sangyeop Lee | Renkun Chen | Sébastian Volz
Source: Journal of Applied Physics (article, 2022-07-26)
Field: Materials Science — Materials Chemistry

Engineering and understanding of thermal conduction in materials First Page Thermal conduction ; Materials science ; Thermal ; Engineering physics ; Thermodynamics ; Engineering ; Physics ; Composite material Thermal properties of materials ; Composite Material Mechanics ; Advanced ceramic materials synthesis
Authors: Mu Fan | Pengcheng Yu | Zhongmin Xiao
Source: International Journal of Smart and Nano Materials (article, 2022-10-02)
Field: Materials Science — Materials Chemistry

An artificial neural network model for multi-flexoelectric actuation of Plates Flexoelectric effect can be used to design actuators to control engineering structures including beams, plates, and shells. Multiple flexoelectric actuators method has the advantage of less stress concentration and better control effect, but the mode-dependent optimal actuator locations could influence the flexoelectric actuation effect significantly. In this work, a neural network model is established to study the optimal combinations of multiple flexoelectric actuators on a rectangular plate. In the physical model, an atomic force microscope (AFM) probe was employed to generate an electric field gradient in the flexoelectric patch, so that flexoelectric control force and moment can be obtained. Multiple flexoelectric actuators on the plate was considered. Case studies showed that the flexoelectricity induced stress mainly concentrate near the probe, the size and shape of the flexoelectric patch have limited effect on the actuation, hence, only the actuator positions were choosing as the input of the ANN model. Using the prediction of the neural network model, the driving effect of a large number of actuators at different positions can be quickly obtained, and the optimal position of the actuator can be analyzed more accurately. Flexoelectricity ; Actuator ; Materials science ; Position (finance) ; Artificial neural network ; Work (physics) ; Control theory (sociology) ; Mechanical engineering ; Computer science ; Engineering ; Piezoelectricity ; Composite material ; Control (management) ; Electrical engineering Nonlocal and gradient elasticity in micro/nano structures ; Force Microscopy Techniques and Applications ; Vibration Control and Rheological Fluids
Authors: Ashok Kumar Yadav | Arvind Arvind | Ridhi Pandey
Source: Journal of Phytonanotechnology and Pharmaceutical Sciences (article, 2022-06-01)
Field: Materials Science — Materials Chemistry

Nanotechnology in food processing industries Nanotechnology is rapidly advancing in the food industry to produce better food with improved quality, colour, texture, flavour and functionality. Nanoparticles, in the form of nanoencapsulation and nanoemulsion, can be used as colour and flavour enhancers, preservative agents and carriers for supplements. Nanobased food packaging provides better packaging materials with better mechanical strength, good barrier properties and antibacterial films, thus detecting pathogens. The application of nanotechnology in agriculture has the potential to increase crop yield while decreasing losses. Aquaculture applications for nanotechnology include disease detection in wastewater and water purification using nanomaterials such as graphene. As nanoproducts use grows, environmental and human health problems arise because of nanomaterials' unique physiochemical properties. Regulations are required to control the production, processing, use and disposal of nanomaterials. Biosynthesis of nanoparticles has now become an emerging issue for the design and development of nanomaterials for sustainable growth of the environment. Nanotechnology ; Food processing ; Business ; Materials science ; Food science ; Chemistry Nanoparticles: synthesis and applications
Authors: Haishan Shen | In-Yea Kim | Jea-Hong Lim | Hong‐Baek Cho | Yong‐Ho Choa
Source: Materials (article, 2022-06-14)
Field: Materials Science — Materials Chemistry

Microstructure Evolution in Plastic Deformed Bismuth Telluride for the Enhancement of Thermoelectric Properties Thermoelectric generators are solid-state energy-converting devices that are promising alternative energy sources. However, during the fabrication of these devices, many waste scraps that are not eco-friendly and with high material cost are produced. In this work, a simple powder processing technology is applied to prepare n-type Bi<sub>2</sub>Te<sub>3</sub> pellets by cold pressing (high pressure at room temperature) and annealing the treatment with a canning package to recycle waste scraps. High-pressure cold pressing causes the plastic deformation of densely packed pellets. Then, the thermoelectric properties of pellets are improved through high-temperature annealing (500 ∘C) without phase separation. This enhancement occurs because tellurium cannot escape from the canning package. In addition, high-temperature annealing induces rapid grain growth and rearrangement, resulting in a porous structure. Electrical conductivity is increased by abnormal grain growth, whereas thermal conductivity is decreased by the porous structure with phonon scattering. Owing to the low thermal conductivity and satisfactory electrical conductivity, the highest ZT value (i.e., 1.0) is obtained by the samples annealed at 500 ∘C. Hence, the proposed method is suitable for a cost-effective and environmentally friendly way. Materials science ; Bismuth telluride ; Annealing (glass) ; Microstructure ; Thermoelectric effect ; Thermal conductivity ; Thermoelectric generator ; Thermoelectric materials ; Sintering ; Grain growth ; Phonon scattering ; Environmentally friendly ; Metallurgy ; Composite material ; Hot pressing ; Pellets ; Grain size ; Fabrication ; Severe plastic deformation Advanced Thermoelectric Materials and Devices ; Thermal properties of materials ; Machine Learning in Materials Science
Authors: Alexey Kartsev | P. V. Lega | А. П. Орлов | A. Pavlov | Svetlana von Gratowski | В. В. Коледов | Alexei S. Ilin
Source: Nanomaterials (article, 2022-03-28)
Field: Materials Science — Materials Chemistry

Phase Transformation in TiNi Nano-Wafers for Nanomechanical Devices with Shape Memory Effect Recently, Ti-Ni based intermetallic alloys with shape memory effect (SME) have attracted much attention as promising functional materials for the development of record small nanomechanical tools, such as nanotweezers, for 3D manipulation of the real nano-objects. The problem of the fundamental restrictions on the minimal size of the nanomechanical device with SME for manipulation is connected with size effects which are observed in small samples of Ti-Ni based intermetallic alloys with thermoplastic structural phase transition from austenitic high symmetrical phase to low symmetrical martensitic phase. In the present work, by combining density functional theory and molecular dynamics modelling, austenite has been shown to be more stable than martensite in nanometer-sized TiNi wafers. In this case, the temperature of the martensitic transition asymptotically decreases with a decrease in the plate thickness h, and the complete suppression of the phase transition occurs for a plate with a thickness of 2 nm, which is in qualitative agreement with the experimental data. Moreover, the theoretical values obtained indicate the potential for even greater minimization of nanomechanical devices based on SME in TiNi. Materials science ; Intermetallic ; Shape-memory alloy ; Martensite ; Wafer ; Nano- ; Diffusionless transformation ; Austenite ; R-Phase ; Phase (matter) ; Composite material ; Metallurgy ; Nanotechnology ; Microstructure Shape Memory Alloy Transformations
Authors: Zeng-Yu Yang | Yun-Jiang Wang
Source: Frontiers in Materials (article, 2022-03-14)
Field: Materials Science — Materials Chemistry

Ergodic Structural Diversity Predicts Dynamics in Amorphous Materials Identification of flexible local environments from a disordered medium has been a long-standing challenge. Here, we introduce a time-relevant structural Shannon entropy as a unique feature of the atomic-scale environment in glass, which is based on a metric of the time-invariant, or ergodic, and Voronoi structural diversity that an atom experiences during a sufficiently long-time thermal fluctuation. This new concept of time-relevant Shannon entropy simultaneously integrates the static topology and the vibrational feature such that it potentially probes all the possible configurational space in a sub-basin of the local potential energy landscape. This structural representation is not only capable of predicting the energy barrier of an elementary structural excitation but also demonstrates a robust correlation with the boson peak in metallic glasses, although the physical entity is defined from a purely structural aspect. The proposition, therefore, represents a successful demonstration of the physics-informed structure–property relationship in amorphous materials. Ergodic theory ; Statistical physics ; Amorphous solid ; Entropy (arrow of time) ; Physics ; Computer science ; Mathematics ; Chemistry ; Quantum mechanics ; Pure mathematics ; Crystallography Material Dynamics and Properties ; Theoretical and Computational Physics ; Metallic Glasses and Amorphous Alloys
Authors: Hiroyuki Isobe | Yuki Kotani | Taisuke Matsuno | T. Fukunaga | Koki Ikemoto
Source: Communications Chemistry (article, 2022-11-19)
Field: Chemistry — Organic Chemistry

Target-oriented design of helical nanotube molecules for rolled incommensurate bilayers Incommensurate double-wall carbon nanotubes give rise to unique stereochemistry originating from twisted stacks of hexagon arrays. However, atomic-level studies on such unique systems have rarely been performed, even though syntheses of molecular segments of carbon nanotubes have been extensively explored. The design of cylindrical molecules with chirality, particularly, in pairs provides synthetic challenges, because relationships between diameters specified with chiral indices and structures of arylene panels have not been investigated in a systematic manner. Here we show that a molecular version of incommensurate double-wall carbon nanotubes can be designed through the development of an atlas for the top-down design of cylindrical molecules. A large-bore cylindrical molecule with a diameter of 1.77 nm was synthesized using a readily available pigment and encapsulated a small-bore cylindrical molecule with a diameter of 1.04 nm. The large- and small-bore molecules possessed helicity in atomic arrangements, and their coaxial assembly proceeded in nonstereoselective manner to give both heterohelical and homohelical combinations. Carbon nanotube ; Molecule ; Coaxial ; Chirality (physics) ; Materials science ; Helicity ; Nanotube ; Nanotechnology ; Arylene ; Chemical physics ; Crystallography ; Molecular physics ; Chemistry ; Physics ; Organic chemistry ; Chiral symmetry Synthesis and Properties of Aromatic Compounds ; Graphene research and applications ; Supramolecular Self-Assembly in Materials
Authors: Julia Herrera | Henderson Quintero | Gustavo Maya | R. Castro | Luis Prada | Laura Maldonado | Alvaro Villar | Eduar Pérez
Source: DYNA (article, 2022-04-29)
Field: Materials Science — Biomaterials

Mixture design of experiments for the behavior analysis of sulfonated polyacrylamide solutions (ATBS) with salinity, hardness, and concentration changes. Un diseño de experimentos de mezcla (SCMD) fue usado para determinar el efecto de la dureza y salinidad del agua de preparación en la viscosidad final de una solución polimérica con modificaciones con unidades ATBS (Acrilamidas-Terbutil Sulfonadas). Con los resultados experimentales del SCMD se construyó un modelo cuadrático especial, y se implementó un modelo numérico que permite determinar la concentración de polímero necesaria para alcanzar la viscosidad deseada, dependiendo de la salinidad y dureza del agua de preparación. Adicionalmente, el modelo numérico desarrollado fue validado con datos experimentales de la literatura. Este puede predecir la concentración requerida de un polímero modificado con ATBS para alcanzar la viscosidad deseada con un 95% de confiabilidad en los rangos evaluados. El modelo numérico de Newton-Raphson desarrollado usando un SCMD es el primero reportado en la literatura que permite determinar la concentración de polímeros ATBS necesaria para conocer un rango de viscosidad. Humanities ; Chemistry ; Physics ; Philosophy biodegradable polymer synthesis and properties ; Environmental Chemistry and Analysis ; Tribology and Wear Analysis
Authors: Brinda Vallat | Gerardo Tauriello | Stefan Bienert | Juergen Haas | Benjamin Webb | Augustin Žídek | Wei Zheng | Ezra Peisach | Dennis W. Piehl | Ivan Anischanka | Ian Sillitoe | James Tolchard | Mihály Váradi | David Baker | Christine Orengo | Yang Zhang | Jeffrey C. Hoch | Genji Kurisu | Ardan Patwardhan | Sameer Velankar | S.K. Burley | Andrej Săli | Torsten Schwede | Helen M. Berman | John Westbrook
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2022-12-09)
Field: Materials Science — Materials Chemistry

ModelCIF: An extension of PDBx/mmCIF data representation for computed structure models ABSTRACT ModelCIF ( github.com/ihmwg/ModelCIF ) is a data information framework developed for and by computational structural biologists to enable delivery of Findable, Accessible, Interoperable , and Reusable ( FAIR ) data to users worldwide. It is an extension of the Protein Data Bank Exchange / macromolecular Crystallographic Information Framework (PDBx/mmCIF), which is the global data standard for representing experimentally-determined, three-dimensional (3D) structures of macromolecules and associated metadata. ModelCIF provides an extensible data representation for deposition, archiving, and public dissemination of predicted 3D models of proteins. The PDBx/mmCIF framework and its extensions ( e.g ., ModelCIF) are managed by the Worldwide Protein Data Bank partnership (wwPDB, wwpdb.org ) in collaboration with relevant community stakeholders such as the wwPDB ModelCIF Working Group ( wwpdb.org/task/modelcif ). This semantically rich and extensible data framework for representing computed structure models (CSMs) accelerates the pace of scientific discovery. Herein, we describe the architecture, contents, and governance of ModelCIF, and tools and processes for maintaining and extending the data standard. Community tools and software libraries that support ModelCIF are also described. Computer science ; Metadata ; Interoperability ; Data model (GIS) ; Extension (predicate logic) ; Representation (politics) ; Extensibility ; Software ; Data science ; Information retrieval ; World Wide Web ; Programming language ; Political science Enzyme Structure and Function ; Protein Structure and Dynamics ; Advanced Proteomics Techniques and Applications
Authors: Oluwatosin Kudirat Shittu | Theresa Yebo Gara | Ihebunna Onyinye
Source: Research Square (preprint, 2022-03-08)
Field: Materials Science — Materials Chemistry

Removal of Contaminant in Electroplating Waste Water and Its Toxic Effect Using Biosynthesized Silver Nanoparticles Electroplating ; Silver nanoparticle ; Waste management ; Environmental science ; Contamination ; Heavy metals ; Environmental chemistry ; Nanoparticle ; Chemistry ; Materials science ; Nanotechnology ; Engineering Nanoparticles: synthesis and applications ; Electrochemical Analysis and Applications ; TiO2 Photocatalysis and Solar Cells
Authors: Maurycy Krzyżanowski | Anna M. Nowicka | Krzysztof Kazimierczuk | Krzysztof Durka | Sergiusz Luliński | Artur Kasprzak
Source: Dalton Transactions (article, 2022-01-01)
Field: Chemistry — Organic Chemistry

Design of a<i>D</i><sub>3h</sub>-symmetry prismatic tris-(ferrocene-1,1′-diyl) molecular cage bearing boronate ester linkages This paper presents a simple, highly selective, and efficient (isolated yield of 68%) synthesis of a novel <i>D</i><sub>3h</sub>-symmetry prismatic tris-(ferrocene-1,1'-diyl) organic cage (FcB-cage) by incorporating a boronate ester as a linkage motif. 1,1'-Diboronated derivatives of ferrocene and 2,3,6,7,10,11-hexahydroxytriphenylene (HHTP) were used as the starting materials. The synthesized cage was comprehensively characterized by spectroscopic and microscopic methods, powder X-ray diffraction, thermogravimetry and voltammetry. Cyclic voltammetry analysis revealed the electronic communication between the ferrocene units of the FcB-cage. In addition, to better understand the mechanism behind the synthesis of such a cage, as well as its geometric properties, we performed DFT calculations. Ferrocene ; Cage ; Cyclic voltammetry ; Thermogravimetry ; Chemistry ; Yield (engineering) ; Crystallography ; Tris ; Molecular symmetry ; Materials science ; Electrochemistry ; Organic chemistry ; Inorganic chemistry ; Molecule ; Physical chemistry ; Electrode ; Composite material ; Mathematics Supramolecular Chemistry and Complexes ; Luminescence and Fluorescent Materials ; Covalent Organic Framework Applications
Authors: Rebecca D. McAuliffe | Guanglong Huang | David Montiel | Apurva Mehta | Ryan C. Davis | Victoria Petrova | Katie L. Browning | James R. Neilson | Ping Liu | Katsuyo Thornton | Gabriel M. Veith
Source: Chemistry of Materials (article, 2022-07-01)
Field: Materials Science — Materials Chemistry

Thin-Film Paradigm to Probe Interfacial Diffusion during Solid-State Metathesis Reactions We highlight a paradigm for studying complex reaction mechanisms that guide the synthesis of materials. Thin films of FeCl2 and Na2S2 were deposited to study the metathesis reaction to form FeS2 and NaCl. In situ X-ray reflectivity was used to monitor the interface between materials, which revealed a slow, impeded reaction at high temperatures as compared to previous studies using powder samples. AC impedance and X-ray photoelectron spectroscopy provided insight into distribution of elements and conductivity of the phases present during the reaction, and phase-field modeling was used to elucidate the diffusion of ions throughout the thin-film bilayers. The use of thin-film bilayers provides a simplified system to study solid-state metathesis reactions and highlights the complexity of diffusion at solid-state interfaces. Thin film ; Materials science ; Diffusion ; X-ray photoelectron spectroscopy ; Salt metathesis reaction ; Metathesis ; Dielectric spectroscopy ; Solid-state ; Phase (matter) ; Chemical engineering ; Nanotechnology ; Chemistry ; Polymer ; Physical chemistry ; Organic chemistry ; Thermodynamics ; Composite material ; Electrode ; Electrochemistry Machine Learning in Materials Science ; Inorganic Chemistry and Materials ; nanoparticles nucleation surface interactions
Authors: Mehwish Nasim | Sreekar Rayaprolu | Tongjun Niu | Cuncai Fan | Zhongxia Shang | Jin Li | Haiyan Wang | Anter El‐Azab | Yexiang Xue | X. Zhang
Source: Journal of Nuclear Materials (article, 2022-12-05)
Field: Materials Science — Materials Chemistry

Unraveling the size fluctuation and shrinkage of nanovoids during in situ radiation of Cu by automatic pattern recognition and phase field simulation Void (composites) ; In situ ; Shrinkage ; Materials science ; Irradiation ; Transmission electron microscopy ; Biological system ; Chemical physics ; Composite material ; Nanotechnology ; Physics ; Nuclear physics ; Biology Fusion materials and technologies ; Nuclear materials and radiation effects ; Nuclear Materials and Properties
Authors: Hamsir Hamsir | Onny Sutresman | Hairul Arsyad | Muhammad Syahid | Agus Widyianto
Source: Eastern-European Journal of Enterprise Technologies (article, 2022-12-30)
Field: Materials Science — Materials Chemistry

Suppression of corrosion on stainless steel 303 with automatic impressed current cathodic protection (a-ICCP) method in simulated seawater One effective method to slow down metal corrosion rate is the impressed current cathodic protection (ICCP) system. The ICCP system is suitable for coastal applications such as piping systems and offshore structures. In this application, metal surfaces tend to be exposed to seawater. Specific concentrations of seawater can accelerate the occurrence of corrosion of metals, even though they are stainless steel types. This study applied the automatic ICCP system to stainless steel 303. Stainless steel 303 will be immersed in simulated seawater at several concentrations of NaCl (27 ppt, 31 ppt, and 35 ppt). The specimens were immersed in NaCl solution for three weeks or about 504 hours at a constant temperature of 38 °C. After the sample has been soaked, quantitative and qualitative measurements were carried out. Quantitative measures include average weight loss, corrosion rate, and potential value. At the same time, the qualitative measurements include macroscopic, Scanning Electron Microscopy (SEM), and Energy Dispersive X-Ray Spectroscopy (EDS). Based on quantitative measures, it was found that the difference in average weight loss and corrosion rate for each NaCl concentration was not very significant. The difference of each parameter is less than 0.1 % and 0.22 %, respectively. The potential value quickly reaches a steady state at NaCl concentrations of 27 ppt and 31 ppt in less than 10 seconds. The results of the SEM test showed a change in the metal structure. The oxygen (O) content in the metal after the EDS test showed a decrease in this element up to 35 % at a NaCl concentration of 35 ppt. The decrease in oxygen (O) can slow down the corrosion rate in metals when exposed to seawater. Seawater ; Cathodic protection ; Corrosion ; Metallurgy ; Piping ; Artificial seawater ; Materials science ; Metal ; Scanning electron microscope ; Analytical Chemistry (journal) ; Electrochemistry ; Chemistry ; Composite material ; Environmental chemistry ; Environmental engineering ; Environmental science ; Geology Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; Non-Destructive Testing Techniques