jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yongxin Yang | Yanhong Shi | Yashan Feng | Li Jiang | Shaolong Yang | Huazhou Liu | C. Qu | Baoli Wei
Source: Applied Mathematics and Nonlinear Sciences (article, 2024-01-01)
Field: Materials Science — General Materials Science

Topological characterization of the microstructure of magnesium alloy materials based on complex networks Abstract Magnesium alloys, as the lightest commercial metal engineering structural materials, have good application prospects in the automotive, communication equipment, aerospace, and military industries because of their light specific gravity, high strength properties such as specific strength and stiffness, shielding from electromagnetic radiation, and easy recycling. In this paper, starting from the density and microstructure of magnesium alloy, the mechanical properties and corrosion resistance of magnesium alloy are proposed to measure the indexes, and the corresponding prediction model is constructed. Then, fine-crystal magnesium alloys are prepared sequentially by ingot casting and isometric channel extrusion, and then the microstructure of magnesium alloys is observed by scanning electron microscope and transmission electron microscope to extract the micro-parameters of magnesium alloys. A martensitic phase transition topology model was introduced to determine the macroscopic shape strain of magnesium alloy crystals. Complex network analysis is used to quantify the topological structure parameters of a magnesium alloy network in terms of degree, clustering coefficient, and average path length. Finally, the correlation between the macroscopic features and microstructure of magnesium alloy is explored with the obtained data, and the mechanical and corrosion resistance properties of magnesium alloy are analyzed through simulation experiments by combining them with the constructed prediction model. The microstructural topological characteristic parameters of magnesium alloys show that when the pressure is 50 kPa, the average path length after weighting decreases from 36.012 × 10 −3 to 34.015 × 10 –3 , and the force transfer efficiency is gradually increasing. The AZ31 alloy samples obtained from casting in this paper have a capacitive arc diameter of about 1600 Ω-cm² and the best corrosion resistance among the tested samples. Microstructure ; Characterization (materials science) ; Magnesium alloy ; Materials science ; Magnesium ; Alloy ; Topology (electrical circuits) ; Metallurgy ; Nanotechnology ; Engineering ; Electrical engineering Material Properties and Applications ; Advanced Theoretical and Applied Studies in Material Sciences and Geometry ; Surface Treatment and Coatings
Authors: Ali Majeed Musawi
Source: Ibn AL- Haitham Journal For Pure and Applied Science (article, 2024-07-20)
Field: Materials Science — Materials Chemistry

Tin Oxide's Electronic Properties: Theoretical Insights on Band Structure and Mobility This article presents a comprehensive theoretical study of the electronic properties of tin oxide (SnO2), with a particular focus on its band structure and carrier mobility. Through the utilization of density functional theory (DFT) and advanced computational methods, we delve into the intricacies of the electronic behavior of SnO2 . By solving the Schrödinger equation and the Kohn-Sham equation, we calculate the electronic energy eigenvalues and wave functions, which provide valuable insights into the band structure, effective mass, and carrier mobility of SnO2. Our findings contribute to a solid theoretical foundation for further experimental investigations and technological advancements in this field. In this study, we analyze the calculated band structure of SnO2 to determine the dispersion relationship between energy and wave vector in the Brillouin zone, shedding light on the nature of the bandgap, whether it is direct or indirect. Additionally, we investigate the valence band maxima and conduction band minima, crucial for understanding the transport of electrons and holes in SnO2. The results of our theoretical investigation reveal that SnO2 exhibits a well-defined bandgap, indicating its potential for effective control of electron and hole flow, thus making it suitable for diverse electronic applications. Moreover, the low effective masses of charge carriers in SnO2 facilitate their mobility, contributing to efficient charge transport within the material and enabling the development of high-performance electronic devices. By expanding our understanding of SnO2 electronic properties through theoretical investigations, we establish a solid foundation for further experimental studies and technological advancements in the field. The favorable electronic behavior of tin oxide paves the way for the development of advanced electronic devices, including optoelectronics, sensors, and energy devices, harnessing the unique characteristics of SnO2. Tin ; Materials science ; Electronic band structure ; Tin oxide ; Oxide ; Engineering physics ; Condensed matter physics ; Metallurgy ; Physics ZnO doping and properties ; Transition Metal Oxide Nanomaterials ; Gas Sensing Nanomaterials and Sensors
Authors: Thị Bảo Trang Nguyễn | Võ Anh Duy Nguyễn | Chí Bền Nguyễn | Vũ Nhật Phạm | Minh Triết Đặng
Source: Can Tho University Journal of Science (article, 2024-08-12)
Field: Materials Science — Polymers and Plastics

Tính chất quang-điện tử của chấm lượng tử graphene dạng lục giác loại II hấp phụ vanadium Trong nghiên cứu này, các đặc tính quang-điện tử của các chấm lượng tử dị thể loại II dạng lõi-vỏ (HBC-xV), với lõi là một vòng lục giác graphene pha tạp x số nguyên tử vanadium (V) và vỏ là chấm lượng tử có cấu trúc Hexa-peri-hexabenzocoronene (HBC) được tìm hiểu bằng phương pháp lý thuyết phiếm hàm mật độ DFT. Nghiên cứu sử dụng phiếm hàm tương quan trao đổi Heyd-Scuseria-Ernzerhof để tập trung khảo sát tương tác điện tử-điện tử giữa các electron lớp d trong vanadium. Kết quả cho thấy, sự hình thành chấm lượng tử lõi-vỏ loại II HBC-xV đã dẫn đến sự dịch chuyển đỏ đáng kể của phổ hấp thụ quang về vùng khả kiến ​​so với các chấm lượng tử graphene. Cơ chế dịch chuyển điện tử giữa phần lõi và phần vỏ trong chấm lượng tử cũng đã được chỉ ra. Những kết quả này giúp hiểu rõ hơn cơ chế phát quang, mối quan hệ chặt chẽ giữa cấu trúc vùng năng lượng và phổ hấp thụ quang của chấm lượng tử graphene với mong muốn cải thiện độ chọn lọc ánh sáng và hiệu suất chuyển đổi của pin mặt trời thế hệ mới. Vanadium ; Chemistry ; Inorganic chemistry Transition Metal Oxide Nanomaterials
Authors: Joeson Wong | Mykyta Onizhuk | Jonah Nagura | Arashdeep Singh Thind | Jasleen K. Bindra | Christina Wicker | Gregory D. Grant | Yuxuan Zhang | Jens Niklas | Oleg G. Poluektov | Robert F. Klie | Jiefei Zhang | Giulia Galli | F. Joseph Heremans | D. D. Awschalom | A. Paul Alivisatos
Source: arXiv (Cornell University) (preprint, 2024-06-11)
Field: Materials Science — Materials Chemistry

Coherent Erbium Spin Defects in Colloidal Nanocrystal Hosts We demonstrate nearly a microsecond of spin coherence in Er3+ ions doped in cerium dioxide nanocrystal hosts, despite a large gyromagnetic ratio and nanometric proximity of the spin defect to the nanocrystal surface. The long spin coherence is enabled by reducing the dopant density below the instantaneous diffusion limit in a nuclear spin-free host material, reaching the limit of a single erbium spin defect per nanocrystal. We observe a large Orbach energy in a highly symmetric cubic site, further protecting the coherence in a qubit that would otherwise rapidly decohere. Spatially correlated electron spectroscopy measurements reveal the presence of Ce3+ at the nanocrystal surface that likely acts as extraneous paramagnetic spin noise. Even with these factors, defect-embedded nanocrystal hosts show tremendous promise for quantum sensing and quantum communication applications, with multiple avenues, including core-shell fabrication, redox tuning of oxygen vacancies, and organic surfactant modification, available to further enhance their spin coherence and functionality in the future. Nanocrystal ; Erbium ; Colloid ; Materials science ; Spin (aerodynamics) ; Nanotechnology ; Condensed matter physics ; Optoelectronics ; Physics ; Doping ; Engineering ; Chemical engineering Silicon Nanostructures and Photoluminescence ; Quantum optics and atomic interactions ; Spectroscopy and Quantum Chemical Studies
Authors: Subhasini Shukla | Sangeeta Patil | Yogita Shelar | Pallavi Rege | Amruta Mhatre | Monali Gulhane
Source: Journal of Neonatal Surgery (article, 2024-01-01)
Field: Materials Science — Biomaterials

Wearable and Implantable Devices Bridging Biomechanics and Surgical Technology Journal of Neonatal Surgery is a peer-reviewed and open-access electronic journal. Only a few journals are being published on Neonatal Surgery especially from a developing country, which justifies the need of a new journal on this subject. Bridging (networking) ; Medicine ; Biomechanics ; Wearable computer ; Wearable technology ; Physical medicine and rehabilitation ; Engineering ; Anatomy ; Computer science Electrospun Nanofibers in Biomedical Applications ; Anatomy and Medical Technology ; Advanced Sensor and Energy Harvesting Materials
Authors: I Gusti Made Sanjaya | Pirim Setiarso
Source: Journal of the Turkish Chemical Society Section A Chemistry (article, 2024-12-02)
Field: Materials Science — Materials Chemistry

Study of Chromophores Potential in Binahong Leaf Extracts for Solar Cell Development Solar cell material from organic chromophores is interesting to develop because it has adjustable electronic and optical properties, the material is relatively cheap, the manufacturing method is simple, environmentally friendly, and easy to recycle. This research aims to study the potential of leaf extract from binahong as a raw material for the development of organic solar cells in terms of its chromophore. The study was carried out through an analysis of leaf extracts from binahong with red stems and leaf extracts from binahong with green stems with the help of a UV-VIS spectrophotometer instrument and a Shimadzu LCMS – 8040 LC/MS instrument. The compounds identified from each extract through their LCMS chromatograms were then characterized computationally using gamess applications with the DFT method and 6.31G* basis set. The results showed that the leaf extract from binahong with red stems had a different color and band gap than the leaf extract from binahong with green stems. This is because the red-stemmed binahong leaf extract has an excess of 3 compounds, namely kaempferol-3-(6"-malonyl glucoside), prodelphinidin B1, and prodelphinidin C2. The LCMS chromatogram showed that there were 55 bioactive compounds identified in the leaf extract from binahong with red stems and 52 compounds identified in the leaf extract from binahong with green stems. Of all these compounds, the majority, namely 44 compounds in the leaf extract from binahong leaves with red stems and 42 compounds in the leaf extract from binahong with green stems, are chromophores that have the potential to be used as raw materials for developing solar cells. Chemistry ; Raw material ; Traditional medicine ; Chromophore ; Organic chemistry ; Medicine Quantum Dots Synthesis And Properties ; Organic Electronics and Photovoltaics
Authors: Olayemi Abosede Odunlami | Muyiwa Fajobi | Toribio Fernández | al et
Source: Portugaliae electrochimica acta (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Citrus Paradisi Organic Inhibitor Effect on Ti Steel Corrosion in Acidic Solutions The word corrosion has been a major issue in the industry, especially in industrial infrastructures, such as steel materials, causing great losses in revenues and environmental pollution. This research goal was to contribute to solving the aforementioned issues. CP as CI, on TS samples in 0.5 M HCl and 0.25 M H2SO4 media, was studied via electrochemical, FTIR and OM techniques. All the results proved the presence of active components in CP, which mitigated TS samples corrosion in the corrosive media. CR reduced greatly for all the TS samples, as CP IE(%) increased. Also, OCP showed that CP operated with mixed adsorption mechanisms. FTIR analysis revealed the numerous functional groups that enabled CP IE(%), by retarding TS samples corrosion. OM images showed the corrosion damage on TS samples without CP, and the film coverage on the alloy, after the inhibitor addition. This confirms CP excellent adsorption onto TS samples. Citrus paradisi ; Corrosion inhibitor ; Corrosion ; Materials science ; Chemistry ; Metallurgy ; Rutaceae ; Horticulture ; Biology Corrosion Behavior and Inhibition
Authors: Luna Zamok | Janus J. Eriksen
Source: arXiv (Cornell University) (preprint, 2024-07-14)
Field: Materials Science — Surfaces, Coatings and Films

Atomic Decompositions of Periodic Electronic-Structure Simulations We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is based on spatially localized linear combinations of crystalline Gaussian-type orbitals and, as such, capable of exposing local features within periodic electronic structures in a more intuitive and robust manner than alternatives based on the spatial distribution of atomic basis functions alone. Early decomposed cohesive energies of both molecular polymers and different crystalline polymorphs demonstrate how the atomic properties yielded by our theory convincingly align with the expected charge polarization in these systems, also whenever partial charges and Madelung energies may lend themselves somewhat ambiguous to interpretation. Electronic structure ; Statistical physics ; Computer science ; Physics ; Materials science ; Condensed matter physics Electron and X-Ray Spectroscopy Techniques ; Machine Learning in Materials Science ; Advanced Physical and Chemical Molecular Interactions
Authors: Chao Duan | Mu Wang | Ahmad Ghobadi | David Eike | Rui Wang
Source: arXiv (Cornell University) (preprint, 2024-12-04)
Field: Chemistry — Organic Chemistry

Quantifying the Critical Micelle Concentration of Nonionic and Ionic Surfactants by Self-Consistent Field Theory Quantifying the critical micelle concentration (CMC) and understanding its relationship with both the intrinsic molecular structures and environmental conditions are crucial for the rational design of surfactants. Here, we develop a self-consistent field theory which unifies the study of CMC, micellar structure and kinetic pathway of micellization in one framework. The long-range electrostatic interactions are accurately treated, which not only makes the theory applicable to both nonionic and ionic surfactants but also enables us to capture a variety of salt effects. The effectiveness and versatility of the theory is verified by applying it to three types of commonly used surfactants. For polyoxyethylene alkyl ethers (C$_m$E$_n$) surfactants, we predict a wide span of CMC from $10^{-6}$ to $10^{-2}$M as the composition parameters $m$ and $n$ are adjusted. For the ionic sodium dodecyl sulfate (SDS) surfactant, we show the decrease of CMC as salt concentration increases, and capture both the specific cation effect and the specific anion effect. Furthermore, for sodium lauryl ether sulfate (SLES) surfactants, we find a non-monotonic dependence of both the CMC and micelle size on the number of oxyethylene groups. Our theoretical predictions of CMC are in quantitative agreement with experimental data reported in literature for all the three types of surfactants. Critical micelle concentration ; Micelle ; Thermodynamics of micellization ; Field (mathematics) ; Ionic bonding ; Chemistry ; Materials science ; Physical chemistry ; Organic chemistry ; Mathematics ; Aqueous solution ; Ion Surfactants and Colloidal Systems ; Electrostatics and Colloid Interactions ; Microfluidic and Capillary Electrophoresis Applications
Authors: Marian Arale Brännvall | Rickard Armiento | Björn Alling
Source: arXiv (Cornell University) (preprint, 2024-12-06)
Field: Materials Science — Materials Chemistry

Predicting the Curie temperature in substitutionally disordered alloys using a first-principles based model When exploring new magnetic materials, the effect of alloying plays a crucial role for numerous properties. By altering the alloy composition, it is possible to tailor, e.g., the Curie temperature ($T_\text{C}$). In this work, $T_\text{C}$ of various alloys is investigated using a previously developed technique [Brännvall et al. Phys. Rev. Mat. (2024)] designed for robust predictions of $T_\text{C}$ across diverse chemistries and structures. The technique is based on density functional theory calculations and utilizes the energy difference between the magnetic ground state and the magnetically disordered paramagnetic state. It also accounts for the magnetic entropy in the paramagnetic state and the number of nearest magnetic neighbors. The experimentally known systems, Fe$_{1-x}$Co$_x$, Fe$_{1-x}$Cr$_x$, Fe$_{1-x}$V$_x$, NiMnSb-based Heusler alloys, Ti$_{1-x}$Cr$_x$N, and Co$_{1-x}$Al$_x$ are investigated. The experimentally unexplored system Fe$_{1-x}$Tc$_x$ is also tested to demonstrate the usefulness of the developed method in guiding future experimental efforts. This work demonstrates the broad applicability of the developed method across various systems, requiring less hands-on adjustments compared to other theoretical approaches. Curie temperature ; Condensed matter physics ; Curie ; Materials science ; Marie curie ; Curie constant ; Curie–Weiss law ; Thermodynamics ; Ferromagnetism ; Physics ; Business Machine Learning in Materials Science ; Electron and X-Ray Spectroscopy Techniques ; Advanced Materials Characterization Techniques
Source: Jordan Journal of Mechanical and Industrial Engineering (article, 2024-05-28)
Field: Materials Science — Biomaterials

Control Degradation of New Magnesium Alloy by MgF2 Coating for Cardiovascular Applications The deployment of permanent biomaterials has significantly modified in the last few decades.Magnesium (Mg) and its alloys' inherent ability to break down without producing harmful products has opened up a wide range of biomedical applications, including musculoskeletal, orthopedic, and cardiovascular stent applications.This work investigated the control of the degradation rate and also improved the corrosion resistance of novel magnesium biodegradable alloy via fluoride chemical conversion coating.However, the surface roughness, corrosion resistance, and degradation rate of the chemical conversion film (MgF2) with various physiological solutions have been investigated in this study.We established the rules that the MgF2 film with a greater thickness of 14.21m and better corrosion resistance were produced under longer preparation times through in vitro hydrogen evolution volume 0.037 ml/cm 2 change P.H. of solutions, composition and structure analysis, and roughness of surface 27.8 nm.Comparing the variations of various classification techniques, addition of the MgF2 film can have high bonding strength with substrate greater than 50 MPa as the corrosion rate with PDP reduced from 3.37 mm/y to 0.62mm/y for Alloy with coating MgF2 in simulated blood plasma, respectively while decreasing the corrosion rate in phosphate buffer saline from 17.07 mm/y to 1.55 mm/y.At the same time, we showed that the MgF2 film was highly cytocompatible and that osteoblasts attached to and formed satisfactorily on its surface.These findings significantly affect how the MgF2 film is used in cardiac stents. Magnesium alloy ; Degradation (telecommunications) ; Magnesium ; Coating ; Alloy ; Materials science ; Metallurgy ; Computer science ; Nanotechnology ; Telecommunications Magnesium Alloys: Properties and Applications ; Tribology and Wear Analysis ; Metal and Thin Film Mechanics
Source: Biointerface Research in Applied Chemistry (article, 2024-08-15)
Field: Materials Science — Materials Chemistry

Screening and Formation Thermodynamics of Co-Crystal: Salicyclic Acid-Benzamide Co-Crystal System Case Study Selecting a suitable co-former is the most important aspect of co-crystal design. Several knowledge-based, computational, and experimental techniques are available to guide the search for novel co-crystals. However, most are based on complex methodologies, are not readily accessible, and demand high computational costs. Moreover, when used solely, they do not guarantee that co-crystals with the predicted structures will form. In this work, a step-by-step approach towards co-crystal screening involving well-established knowledge-based methods and commonly available analytical techniques is illustrated using salicylic acid-benzamide co-crystal as a model system. The approach quickly and reliably predicted the formation of stoichiometrically diverse co-crystals between salicylic acid and benzamide. The thermodynamic formation functions necessary to understand the nature of co-crystallization were estimated for salicylic acid-benzamide (1:1) co-crystal using a predictive model based on the melting point and sublimation thermodynamic data. The formation of the co-crystal was found to be endothermic and entropy-driven. Benzamide ; Crystallization ; Endothermic process ; Salicylic acid ; Thermodynamics ; Crystal (programming language) ; Crystal engineering ; Crystal structure ; Chemistry ; Crystal structure prediction ; Melting point ; Sublimation (psychology) ; Materials science ; Crystallography ; Supramolecular chemistry ; Physical chemistry ; Organic chemistry ; Computer science ; Physics Crystallization and Solubility Studies ; Crystallography and molecular interactions ; Chemical Thermodynamics and Molecular Structure
Authors: Darifa Addichi | Ayoub Farihi | Noufel Hachimi | Saliha Loughmari | Ali S. Alqahtani | Aziz Ihammi | Omar M. Noman | Mohamed Bouhrim | Abdelaziz Ed‐Dra | Bruno Eto | Mohamed Ellouz | Fatiha Chigr | Mohammed Chigr
Source: Research Square (preprint, 2024-10-04)
Field: Chemistry — Organic Chemistry

Newly synthesized 1,2,3-triazoles based on [1,4]-benzoxazin- 3-one: In silico evaluation of anti-inflammatory, antibacterial, antioxidant, anticancer, and antidiabetic properties, along with molecular dynamics simulation and ADME analysis ADME ; In silico ; Anti-inflammatory ; Chemistry ; Molecular dynamics ; Combinatorial chemistry ; Antioxidant ; Antibacterial activity ; Computational biology ; Pharmacology ; Biology ; Biochemistry ; Computational chemistry ; Bacteria ; In vitro ; Genetics Click Chemistry and Applications ; Synthesis and biological activity ; Computational Drug Discovery Methods