jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yurii Shyrokyi | Iurii Sysoiev | Yevhen Fesenko
Source: Aerospace technic and technology (article, 2024-06-20)
Field: Materials Science — Materials Chemistry

Modeling the conditions for obtaining nanostructures during ion-plasma processing taking into account the quantum-mechanical properties of electrode material The subject matter of the article is the thermophysical and mechanical properties of surface layers of structural materials using a quantum-mechanical approach. The aim of the article is to adjust the parameters of the heat conductivity and thermoelasticity problem, considering all possible external and internal thermal effects and the quantum-mechanical description of the material structure, for electrodes in vacuum-arc nanostructuring. The task to be solved is to perform calculations using the developed model for a copper cathode considering the energy spent on the formation of nanoparticles during ion-plasma processing with oxygen ions. The methods used are methods for solving nonlinear problems. The following results were obtained. 1. The nature of the dependencies of the maximum temperature, the expected volume of nanostructures, and the maximum depth of their formation on the energy of oxygen ions with charges z = 1 and z = 2 matches previously known dependencies obtained by the classical model, but under quantum-mechanical consideration, the maximum temperature values increase by 15%, the volume of the nanocluster increases by 50%, and the maximum depth of its occurrence increases by 1.5 times. 2. When selecting the parameters of ion-plasma processing for obtaining nanostructures with ion energies 100...500 eV, the previously proposed model with general thermophysical and mechanical properties of structural materials can be used. 3. For technologies with ion energies in the range of 103...2∙103 eV, the previously proposed model can be used but with quantum-mechanical effects of structural materials considered. 4) For technologies with ion energies above 104 eV, calculations should be performed using both approaches (the classical approach and the approach considering the quantum-mechanical properties of structural materials), and after comparison, the variant whose calculation results are closest to the experimental results should be used. Conclusions. The proposed theoretical model using the thermophysical, mechanical, and quantum-mechanical properties of structural materials can be used to adjust the technological parameters of ion-plasma processing to assess the formation of nanostructures in protective and strengthening coatings. Materials science ; Ion ; Quantum ; Plasma ; Electrode ; Nanostructure ; Range (aeronautics) ; Nanotechnology ; Composite material ; Chemistry ; Physics ; Physical chemistry Advanced Materials and Semiconductor Technologies ; Advanced materials and composites ; Vacuum and Plasma Arcs
Authors: Dylan Shearsby | Jiaqi Wu | Dekun Yang | Bo Peng
Source: arXiv (Cornell University) (preprint, 2024-10-31)
Field: Chemistry — Organic Chemistry

Tuning electronic and optical properties of 2D polymeric C$_{60}$ by stacking two layers Benefiting from improved stability due to stronger interlayer van der Waals interactions, few-layer fullerene networks are experimentally more accessible compared to monolayer polymeric C$_{60}$. However, there is a lack of systematic theoretical studies on the material properties of few-layer C$_{60}$ networks. Here, we compare the structural, electronic and optical properties of bilayer and monolayer fullerene networks. The band gap and band-edge positions remain mostly unchanged after stacking two layers into a bilayer, enabling the bilayer to be almost as efficient a photocatalyst as the monolayer. The effective mass ratio along different directions is varied for conduction band states due to interlayer interactions,leading to enhanced anisotropy in carrier transport. Additionally, stronger exciton absorption is found in the bilayer than that in the monolayer over the entire visible light range, rendering the bilayer a more promising candidate for photovoltaics. Moreoever, the polarisation dependence of optical absorption in the bilayer is increased in the red-yellow light range, offering unique opportunities in photonics and display technologies with tailored optical properties over specific directions. Our study provides strategies to tune electronic and optical properties of 2D polymeric C$_{60}$ via the introduction of stacking degrees of freedom. Stacking ; Materials science ; Optoelectronics ; Nanotechnology ; Crystallography ; Chemistry ; Organic chemistry Fullerene Chemistry and Applications ; Boron and Carbon Nanomaterials Research ; Graphene research and applications
Authors: Xiangying Meng
Source: Highlights in Science Engineering and Technology (article, 2024-03-26)
Field: Materials Science — Materials Chemistry

Research of MXenes and Their Applications in Sensors and Batteries MXene, a novel two-dimensional material class, demonstrates significant potential across diverse applications such as electrochemical heavy metal detection, pressure sensor active material, and sodium battery composites. MXene-based sensors, in the realm of heavy metal detection, exhibit high sensitivity and selectivity, which are vital in monitoring and controlling environmental pollution. These sensors utilize MXene's distinct conductive and surface properties, facilitating efficient and precise detection of heavy metals, including lead, mercury, and cadmium. In pressure sensors, MXene contributes to enhanced performance owing to its superior electrical conductivity and mechanical strength, allowing the creation of sensitive and robust sensors apt for cutting-edge applications in robotics, wearable technology, and IoT devices. Furthermore, MXene composites in sodium batteries lead to improved battery performance in energy storage. The high conductivity and electrochemical stability of MXene, coupled with its sodium ion hosting capability, render it an optimal material for boosting sodium battery capacity and cyclability. This progress holds immense importance in developing sustainable and efficient energy storage solutions. MXene's versatility and exceptional attributes continue to propel innovation in various fields, including environmental monitoring, energy storage, and sensor technology. MXenes ; Energy storage ; Battery (electricity) ; Materials science ; Pressure sensor ; Computer science ; Nanosensor ; Nanotechnology ; Process engineering ; Mechanical engineering ; Engineering MXene and MAX Phase Materials ; Advanced Memory and Neural Computing ; Advanced Sensor and Energy Harvesting Materials
Authors: Eleni Kaminioti | Anastasia Ioannidou | P.D. Akrivos
Source: Journal of International Scientific Publication : Educational Alternatives. (article, 2024-01-01)
Field: Chemistry — Physical and Theoretical Chemistry

BASIC DEFICIENCIES IN THE TEACHING OF BASES. IMPACT ON GREEK UNDERGRADUATE CHEMISTRY STUDENTS Electrolyte solutions are discussed in every chemistry educational program whether it is destined for secondary education or university courses. However, among the sub-topics taught, acids occupy by far the most space in the text and vastly more time in classroom discussion than bases. Mathematics education ; Chemistry ; Psychology Various Chemistry Research Topics ; Innovative Teaching Methods
Authors: Zuzana Morávková | Jiří Havlíček | Rafael Doležal | Martin Bílek | Karel Kolář
Source: Chemia, Dydaktyka, Ekologia, Metrologia (article, 2024-12-01)
Field: Chemistry — Organic Chemistry

Microwave-Aided Nitration of Phenol with Inorganic Nitrates: Inquiry-Based Learning Experiments Abstract Current trends in organic synthesis as well as in chemistry education highlight the principles of Green chemistry and call for new synthetic procedures that conform to the actual ecological and economic requirements according to the Green deal and other global challenges. This includes, for instance, replacement of aggressive and toxic reagents, optimisation of synthetic protocols to achieve the highest possible yields within the shortest reaction times, lowering the reaction temperature, solvent recycling and waste minimisation. Considering the present technological advances, replacement of classical heating by microwave irradiation turns out to be an important tool of Green chemistry that permits significant reduction of the reaction time and increase of the yield under certain conditions. In chemistry education alike, several teaching experiments have also been reported in the latest literature to show advantages of the microwave-aided synthesis of various organic compounds or to elucidate basic chemical reactivity principles (e.g. direct carboxamide synthesis, aromatic sulphonation with rearrangement). In the present study, we design a Green chemistry education project focused on microwave-aided nitration of phenol by a set of inorganic metal nitrates (i.e. sodium nitrate, calcium nitrate, copper(II) nitrate, iron(III) nitrate) in concentrated acetic acid. These inquiry-based learning experiments proceed very easily, and the reaction conditions can be controlled to achieve the first, the second or even the third degree of nitration. Along with a necessary minimum of chemistry knowledge and skills, the proposed educational experiments on microwave-aided synthesis encourage students to explore the influence of the inorganic nitrate structure on the phenol nitration products. The basic relationship between the properties of reactants and the course of this interesting organic reaction can be easily monitored by universal pH papers and thin-layer chromatography, and subsequently explained through inductive reasoning. As such, these student-centred experiments are suitable for implementation in inquiry-based chemistry education at universities or high schools oriented in natural sciences. Nitration ; Phenol ; Microwave ; Chemistry ; Nuclear chemistry ; Organic chemistry ; Computer science Microwave-Assisted Synthesis and Applications
Authors: Zeinab Fotouhi Ashin | Ahmed S. Yacoub | M. SAADY | Sophia E Thompson | Kamal Awad | Pranesh B. Aswath | Marco Brotto | Venu Varanasi
Source: Methods in molecular biology (review, 2024-01-01)
Field: Materials Science — Biomaterials

Nanoparticles and Their Applications in Lipid Signaling Nanoparticle ; Materials science ; Business ; Chemistry ; Nanotechnology Nanoparticle-Based Drug Delivery ; Nanoparticles: synthesis and applications ; RNA Interference and Gene Delivery
Authors: Ronald J. Warzoha | Brian Donovan | Yifei Sun | E. Cimpoiasu | Shriram Ramanathan
Source: arXiv (Cornell University) (preprint, 2024-05-14)
Field: Materials Science — Materials Chemistry

Hydrogen-doping mediated solid state thermal switch Recent reports reveal that isothermal chemical doping of hydrogen in correlated complex oxides such as perovskite nickelates (e.g. NdNiO3) can induce a metal-to-insulator transition (MIT) without the need for temperature modulation. In this work, we interrogate the magnitude change in temperature dependence of thermal conductivity upon chemical doping of hydrogen, as any changes to the thermal properties upon doping offer a route to solid-state thermal switches as well as another potential signal to monitor in a diverse set of sensing, electronic, and optical applications. Using frequency-domain thermoreflectance, we demonstrate that a large concentration of hydrogen (~ 0.1 - 0.5 H/unit cell) completely suppresses the electronic contribution to thermal conductivity in NdNiO3 thin films and reduces the phononic contribution by a factor of 2. These results are critical for the design of next-generation solid-state thermal switches, sensors, extreme environment electronics and neuromorphic memory architectures. Doping ; Hydrogen ; Solid-state ; Thermal ; Materials science ; Optoelectronics ; Chemistry ; Physics ; Thermodynamics ; Physical chemistry ; Organic chemistry Phase-change materials and chalcogenides ; Machine Learning in Materials Science ; Thermal and Kinetic Analysis
Authors: Lydia Rohmawati | Fariz Irkham Muadhif | Nugrahani Primary Putri | Diah Hari Kusumawati | Munasir Munasir | Darminto Darminto
Source: EUREKA Physics and Engineering (article, 2024-03-29)
Field: Materials Science — Materials Chemistry

The synthesis of MgO/Zein nanocomposites to improve anti-bacteria characteristics of mouthwash Mouthwash is an alternative to address problems in the oral cavity, such as caries, periodontal inflammation, and microbial abscesses generally caused by pathogens. However, chlorhexidine contained in the mouthwash was limited concentration, i.e., 0.2 %, due to the side effects caused by these ingredients. Even though chlorhexidine has bactericidal and bacteriostatic properties against various bacteria found in plaque, for this reason, to increase the antibacterial activity of these mouthwashes, it is necessary to add other ingredients to the mouthwash formula, namely MgO/Zein nanocomposites with a composition of 1:4 and 1:5. The method used in this study was the preparation of MgO nanoparticles from dolomite using a solid acid solvent, the results of which were then composited with Zein using alcohol and NaOH. Synthesized samples were characterized using XRD, FTIR, SEM, and TEM. The antibacterial activity of S. aureus and mushrooms C. albicans in mouthwash with a concentration of 0.5 to 2.5 % can be determined by conducting a diffusion test. The results showed that the MgO/Zein nanocomposite fabrication had been successfully carried out and had the following characteristics: having a MgO phase with a polycrystalline cubic structure, having a zein phase with α-helix and β-sheet structures of proteins shows that Zein has an amorphous structure. The results of the antibacterial activity test showed that mouthwash with adding MgO/Zein nanocomposites more effectively inhibited bacterial growth of S. aureus and mushrooms C. albicans. It is known that the MgO/Zein nanocomposite composition 1:4 has the largest inhibition zone in S. aureus bacteria with a concentration of 1.5 % mouthwash and C. albicans fungi with a concentration of 0.5 %, namely 40.17 mm and 8.42 mm Nanocomposite ; Bacteria ; Materials science ; Chemical engineering ; Food science ; Chemistry ; Nanotechnology ; Biology ; Engineering Nanoparticles: synthesis and applications ; Bone Tissue Engineering Materials ; Scientific and Engineering Research Topics
Authors: Inioluwa Christianah Popoola | Benjamin Xu Shi | Fabian Berger | Andrea Zen | Dario Alfè | Angelos Michaelides | Yasmine S. Al-Hamdani | Lorie A. Kloda
Source: arXiv (Cornell University) (preprint, 2024-06-06)
Field: Materials Science — Materials Chemistry

Cooperative CO$_2$ capture via oxalate formation on metal-decorated graphene CO$_2$ capture using carbon-based materials, particularly graphene and graphene-like materials, is a promising strategy to deal with CO$_2$ emissions. However, significant gaps remain in our understanding of the molecular-level interaction between CO$_2$ molecules and graphene, particularly, in terms of chemical bonding and electron transfer. In this work, we employ random structure search and density functional theory to understand the adsorption of CO$_2$ molecules on Ca, Sr, Na, K, and Ti decorated graphene surfaces. Compared to the pristine material, we observe enhanced CO$_2$ adsorption on the decorated graphene surfaces. Particularly on group 2 metals and titanium decorated graphene, CO$_2$ can be strongly chemisorbed as a bent CO$_2$ anion or as an oxalate, depending on the number of CO$_2$ molecules. Electronic structure analysis reveals the adsorption mechanism to involve an ionic charge transfer from the metal adatom to the adsorbed CO$_2$. Overall, this study suggests that reducing CO$_2$ to oxalate on group 2 metals and titanium metal-decorated graphene surfaces is a potential strategy for CO$_2$ storage. Graphene ; Oxalate ; Metal ; Nanotechnology ; Materials science ; Chemistry ; Business ; Inorganic chemistry ; Metallurgy Graphene research and applications ; Carbon Nanotubes in Composites ; Catalytic Processes in Materials Science
Authors: Sin-Jen Lee | Yayun Zheng | Wen-Ming Chen | Yi‐Huang Hsueh
Source: Research Square (preprint, 2024-04-12)
Field: Materials Science — Materials Chemistry

Nitrogen-doped carbon dots: A powerful new fluorescent dye with substantial effect on bacterial cell labeling Abstract Carbon dots (CDs), minute carbon nanoparticles with remarkable luminescent properties, photostability, and low toxicity, show potential for various applications. CDs synthesized using citric acid and urea are the least toxic to biological environments. Here, we aimed to explore the effect of CDs synthesized using citric acid and urea at 50%, 33%, and 25% (CDs 1/1, 1/2, and 1/3, respectively) weight ratios in a microwave on bacterial cell fluorescence sensing and labeling. The nanoscale properties of CDs were investigated via transmission electron microscopy and dynamic light scattering particle size analysis. X-Ray powder diffraction confirmed the graphitic structures of CDs. X-Ray photoelectron spectroscopy revealed that nitrogen content increased gradually with increasing urea ratios, indicating functional group changes. Transient photoluminescence decay periods demonstrated superior fluorescence intensity of CDs 1/3 under blue, green, and red lights. The use of CDs was notably more efficient than traditional methods in staining bacterial cells. Fluorescence microscopy of 10 g-positive and 10 g-negative bacteria highlighted enhanced staining of gram-positive strains, with CDs 1/3 presenting the best results. The CDs exhibited excellent photostability, maintaining post-staining fluorescence for 100 min, surpassing the performance of conventional dyes. CDs could serve as potential fluorescent dyes for the rapid discrimination of gram-positive and gram-negative bacteria in the future. Fluorescence ; Transmission electron microscopy ; Photoluminescence ; Citric acid ; Urea ; Nuclear chemistry ; Carbon fibers ; X-ray photoelectron spectroscopy ; Dynamic light scattering ; Luminescence ; Materials science ; Chemistry ; Photochemistry ; Analytical Chemistry (journal) ; Nanotechnology ; Nanoparticle ; Chemical engineering ; Chromatography ; Organic chemistry ; Optics ; Optoelectronics Carbon and Quantum Dots Applications ; Nanocluster Synthesis and Applications
Authors: Krzysztof Chyła | Karolina Sulima | Krzysztof Gąska
Source: Welding Technology Review (article, 2024-08-22)
Field: Materials Science — General Materials Science

Zero-emission joining methods for low-load automotive structural components The article contains general information on the bonding of aluminum sheets, taking into account the most commonly used methods of surface preparation of sheets, a description of the bonding mechanism and a comparison of the different types of adhesives used in the industry, a summary table provides information on the most commonly used adhesives used in the industry. In addition, the static tensile test of aluminum alloys used in the automotive industry is described. In the following part of the article, the research problem of bonding strength of sheet metal by gluing with two types of two-component adhesive Epidian 57 and Epidian 53 is solved. In the practical part of the research, aluminum alloy 2024 - T3, the most commonly used alloy for the production of low-load structural components used in the automotive and aerospace industries, was used. The test consisted of gluing together two overlapping (overlap bonding) sheets of metal with different types of adhesive using a specially designed device. The thickness of the sheet used was 1mm, the total thickness was 2mm. After the gluing process, the samples were torn on a testing machine. The results are shown in a summary table and presented in a graph. Adhesive ; Automotive industry ; Aerospace ; Adhesive bonding ; Sheet metal ; Materials science ; Alloy ; Aluminium ; Tensile testing ; Composite material ; Computer science ; Mechanical engineering ; Structural engineering ; Engineering drawing ; Ultimate tensile strength ; Engineering Material Properties and Applications ; Mechanical and Thermal Properties Analysis ; Engineering Technology and Methodologies
Authors: Yu. V. Luniakov
Source: Nanosystems Physics Chemistry Mathematics (article, 2024-10-30)
Field: Materials Science — Biomaterials

Magnesium based tin-silicon alloys under pressure: first-principles evolution search results The search of minimal enthalpy structures of ternary magnesium alloys of different stoichiometry Mg x Si y Sn z under pressure P ≤ 6 GPa has been performed using the software suite USPEX implementing the evolution algorithm combined with the density functional theory (DFT) approach. The evolutionary search has yielded new possible ternary compounds of the stoichiometries Mg 12 Si 3 Sn, Mg 4 SiSn and Mg 6 Si 3 Sn, which have negative enthalpy of formation at pressures in the range of 0 to 10 GPa and which are not substitution solutions. These compounds have metallic properties and formation energies comparable to those of binary silicides Mg x Si y . Tin ; Silicon ; Materials science ; Magnesium ; Metallurgy Magnesium Alloys: Properties and Applications ; Copper Interconnects and Reliability ; Metallurgical and Alloy Processes
Authors: Abubakar M. Hammari | Usman Dadum Hamza | Maryam Ibahim | Kabir Garba | Idris Misau Muhammad
Source: Journal of Environmental Bioremediation and Toxicology (article, 2024-12-26)
Field: Chemistry — Organic Chemistry

Enhancing Pharmaceutical Wastewater Treatment Through Adsorption With Rice Husk –derived Cellulose Nano Crystals as an Innovative Adsorbent This study investigates the adsorption of the antibiotic metronidazole using cellulose nanocrystals (CNC) extracted from rice husk. The research highlights the importance of removing antibiotic contamination from water bodies and explores the potential of CNC as an adsorbent. The synthesis of CNC from rice husk achieved a yield of 26.46% through a series of pretreatment processes, including bleaching and acid hydrolysis. The CNC adsorbent was characterized using FTIR, BET, SEM, and XRD to determine its structural and surface properties, revealing a total pore volume of 0.225 cm³ and a micropore volume of 0.233 cm³. The effects of various parameters, including pH (with maximum adsorption at pH 9), temperature (optimal at 50°C), and time (maximum adsorption at 60 min), were also considered. The adsorption rate of metronidazole by CNC-RH increased with higher adsorbent dosage and adsorbate concentration. Adsorption kinetics were evaluated, with the pseudo-second-order model found to be the most appropriate. Adsorption isotherms were also studied, with the Freundlich model displaying excellent linearity (R² = 1). Thermodynamic parameters were calculated, including a negative ∆G (-103.566, -105.976, -110.796, -115.616, -120.46 J/mol), indicating a spontaneous process, a ∆S value of 0.482 J/molK, and a positive ∆H value of 40.07 J/mol, suggesting an endothermic process. Overall, this study offers valuable insights into the adsorption behavior of metronidazole using CNC derived from rice husk and underscores the importance of the selected parameters in the adsorption process. Husk ; Adsorption ; Cellulose ; Nano- ; Wastewater ; Materials science ; Chemical engineering ; Chemistry ; Pulp and paper industry ; Waste management ; Nuclear chemistry ; Organic chemistry ; Composite material ; Engineering ; Botany Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal ; Natural Products and Applications