jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Roman Svoboda | Nicola Koutná | Magdalena Hynková | Marek Pakosta
Source: Molecules (article, 2024-10-09)
Field: Materials Science — Materials Chemistry

In Situ Raman Spectroscopy as a Valuable Tool for Monitoring Crystallization Kinetics in Molecular Glasses The performance of in situ Raman microscopy (IRM) in monitoring the crystallization kinetics of amorphous drugs (griseofulvin and indomethacin) was evaluated using a comparison with the data obtained via differential scanning calorimetry (DSC). IRM was found to accurately and sensitively detect the initial stages of the crystal growth processes, including the rapid glass-crystal surface growth or recrystallization between polymorphic phases, with the reliable localized identification of the particular polymorphs being the main advantage of IRM over DSC. However, from the quantitative point of view, the reproducibility of the IRM measurements was found to be potentially significantly hindered due to inaccurate temperature recording and calibration, variability in the Raman spectra corresponding to the fully amorphous and crystalline phases, and an overly limited number of spectra possible to collect during acceptable experimental timescales because of the applied heating rates. Since theoretical simulations showed that, from the kinetics point of view, the constant density of collected data points per kinetic effect results in the smallest distortions, only the employment of the fast Raman mapping functions could advance the performance of IRM above that of calorimetric measurements. Raman spectroscopy ; Differential scanning calorimetry ; Crystallization ; Reproducibility ; Amorphous solid ; Kinetics ; Materials science ; Recrystallization (geology) ; Crystal (programming language) ; In situ ; Calibration ; Analytical Chemistry (journal) ; Chemistry ; Crystallography ; Thermodynamics ; Optics ; Chromatography ; Computer science ; Physics Crystallization and Solubility Studies ; Crystallography and molecular interactions ; Chemical Thermodynamics and Molecular Structure
Authors: Dany Ardymas Kurniawan | Poppy Puspitasari | Ahmad Atif Fikri | Avita Ayu Permanasari | Jeefferie Abd Razak | Diki Dwi Pramono
Source: Mechanical Engineering for Society and Industry (article, 2024-07-27)
Field: Chemistry — Analytical Chemistry

Influence of additive nano calcium carbonate (CaCO3) on SAE 10W-30 engine oil: A study on thermophysical, rheological and performance Researchers have used nanomaterials as additives in base oil to improve its specifications, especially to minimize wear and friction during its applications. In this study, calcium carbonate (CaCO3) nanoparticles were selected as an additive to serve as a protective layer between components and anti-wear properties. In this study, calcium carbonate (CaCO3) nanoparticles were selected as an additive to serve as a protective layer between components and anti-wear properties. Nano lubricant samples were prepared using mass variations of CaCO3 and SAE 10W-30 base oil with concentrations of 0.05, 0.1, 0.15, and 0.2%, then homogenized. The nanolubricant samples obtained were analyzed for thermophysical, rheological properties and lubricant performance with the addition of nano CaCO3 in improving the wear resistance of FC25 cast iron. The results of thermophysical and rheological properties analysis suggest that the nanolubricant has better tribological properties compared to base lubricants. The highest values of thermal conductivity, density, and viscosity (40 oC) are 0.139 W/m.K, 812.203 kg/m3, and 106 mPa.s (40 oC). Meanwhile, the highest CoF, disc mass loss, and surface roughness of nanolubricant are 0.0706, 0.0037 grams, and 0.50 µm, respectively. These results indicate that the greatest wear-reducing agent is from the nanolubricant with the addition of CaCO3 nanopowder additives at 0.1 wt% concentration. These results are expected to give significant insights into the advancement of nano technology-based lubricants in the future. Rheology ; Calcium carbonate ; Nano- ; Materials science ; Composite material ; Chemical engineering ; Engineering Petroleum Processing and Analysis ; Lubricants and Their Additives ; Biodiesel Production and Applications
Authors: Xiaoliang Qing | Jing Guo | Xiaoxiao Liu | Qian Zhang | Tammam Kaid | Nathan Outterside | Cong Tang | Li Wang | Qingxiang Yang | Xuejun Ren
Source: Crystals (article, 2024-12-30)
Field: Materials Science — Materials Chemistry

First-Principles Calculation and Analysis of the Magnetic and Mechanical Properties of Mo2C with Vacancy Defects and Substitutional Doping In this study, the first-principles method is adapted to establish key data for β-Mo2C with various point defects. A particular focus is comparatively studying the effects of point vacancies and different substitutional doping elements on the structures and electronic, magnetic and mechanical properties of β-Mo2C. The calculation results show that vacancy defects and substitutional doping have different impacts on the magnetism and bulk modulus of Mo2C. Data for the effect of different substitutional doping elements (V, Cr, Co, Fe, Ni and W) on the physical and mechanical properties/behaviours are established and analysed. The changes in key magnetic properties (local and total magnetic moments) associated with different point substitutional doping elements are comparatively analysed with reference to the data of Mulliken atomic charge, bond population, density of states (DOS) and band structures. The correlation between doping elements and changes in magnetic moment and bulk modulus is discussed. The influence of doping elements on the magnetic moment of 3D Mo2C is also compared to their effects on a two-dimensional Mo2C monolayer. The potential applications of DFT modeling and data for future research and development related to materials and processing are discussed. Vacancy defect ; Doping ; Materials science ; Condensed matter physics ; Engineering physics ; Physics MXene and MAX Phase Materials ; Advanced materials and composites ; Boron and Carbon Nanomaterials Research
Authors: Pieter‐Jan Wyndaele | Jean‐François de Marneffe | R Slaets | Benjamin Groven | Alexis Franquet | Philipp Brüner | Thomas Grehl | Stefan De Gendt
Source: Nanotechnology (article, 2024-08-23)
Field: Materials Science — Materials Chemistry

2D TMDC aging: a case study of monolayer WS<sub>2</sub> and mitigation strategies Due to their unique properties, two-dimensional transition metal dichalcogenides (2D TMDCs) are considered for diverse applications in microelectronics, sensing, catalysis, to name a few. A common challenge in 2D TMDC research is the film's inherent instability i.e. spontaneous oxidation upon ambient exposure. The present study systematically explores the effect aging on the film composition and photoluminescent properties of monolayer WS<sub>2</sub>, synthetically grown by metal-organic chemical vapor deposition. The aging rate is investigated for different oxygen- (i.e. O<sub>2</sub>gas concentration and humidity) and light-controlled environments. Simple mitigation strategies that do not involve capping the 2D TMDC layer are discussed, and their effectiveness demonstrated by benchmarking the evolution in photoluminescence response against ambient exposed monolayer WS<sub>2</sub>. These results highlight the need to store 2D TMDCs in controlled environments to preserve the film quality and how future studies can account for the aging effect. Materials science ; Monolayer ; Nanotechnology MXene and MAX Phase Materials ; 2D Materials and Applications ; Advanced Photocatalysis Techniques
Authors: Anjar Oktikawati | Rini Riastuti | Damisih Damisih | I Nyoman Jujur | Agus Setiawan
Source: Eastern-European Journal of Enterprise Technologies (article, 2024-04-30)
Field: Materials Science — Materials Chemistry

Electrochemical characteristic and microstructure of Ti-6Al-7Nb alloy by centrifugal casting for orthopedic implant based on ageing time variations The alternative Ti-6Al-7Nb alloy has gained extensive progression due to its ability to eliminate the cytotoxicity of vanadium (V) in Ti-6Al-4V alloy for orthopedic implants. The production of titanium alloys by centrifugal casting shows significant potential to reduce costs. Heat treatment and aging can tailor the microstructure and improve the corrosion resistance of titanium alloys. This study examines the effects of various ageing times on the microstructure and corrosion resistance of a centrifugal cast Ti-6Al-7Nb alloy that has previously been heated and treated at a temperature of 1050 °C, and subsequently cooled to room temperature in argon atmosphere gas. Ageing was carried out at a temperature of 550 °C with variable times of 0, 4, 6, and 8 hours. The surface morphology, metal phase changes, and electrochemical characterization were tested using an optical microscope (OM), X-ray diffraction (XRD), potentiodynamic polarization (PDP), and electrochemical impedance spectroscopy (EIS). The basket-weave microstructure is formed where globularization occurs in some phases as ageing time increases. Increasing the FWHM α value is correlated with increasing the amount of α' martensite phase. As an ageing time enhances, the temperature might offer a greater driving constrain for the nucleation and expansion of the lamellar phase (α). Ageing of 8 hours has the lowest corrosion rate, 0.0023 mpy and highest corrosion resistance, 90457 Ω∙cm2, due to the partially bimodal structure and grain refinement with a smallest grain size of 327.87 µm. Tafel polarization results show that all passivated samples are stable in the Solution Body Fluid (SBF). This work can be used as a starting point for developing microstructural evolution in titanium alloys Materials science ; Microstructure ; Corrosion ; Metallurgy ; Dielectric spectroscopy ; Alloy ; Tafel equation ; Casting ; Titanium alloy ; Electrochemistry ; Electrode ; Chemistry Titanium Alloys Microstructure and Properties ; Additive Manufacturing Materials and Processes ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: Lvchao Qiu | Yutong Zhou | Zhoufeng Zhao | Qi Wang | Lijun Chu | Shipeng Wen
Source: Polymers (article, 2024-05-07)
Field: Materials Science — Polymers and Plastics

Constructing Self-Healing Polydimethylsiloxane through Molecular Structure Design and Metal Ion Bonding Self-healing polydimethylsiloxane (PDMS) has garnered significant attention due to its potential applications across various fields. In this study, a functionalized modification of PDMS containing di-aminos was initially conducted using 2,6-pyridinedicarbonyl chloride to synthesize pyridine-PDMS (Py-PDMS). Subsequently, rare earth metal europium ions (Eu<sup>3+</sup>) were incorporated into Py-PDMS. Due to the coordination interaction between Eu<sup>3+</sup> and organic ligands, a coordination cross-linking network was created within the Py-PDMS matrix, resulting in the fabrication of Eu<sup>3+</sup>-Py-PDMS elastomer. At a molar ratio of Eu<sup>3+</sup> to ligands of 1:1, the tensile strength of Eu<sup>3+</sup>-Py-PDMS reached 1.4 MPa, with a fracture elongation of 824%. Due to the dynamic reversibility of coordination bonds, Eu<sup>3+</sup>-Py-PDMS with a metal-to-ligand molar ratio of 1:2 exhibited varying self-healing efficiencies at different temperatures. Notably, after 4 h of repair at 60 °C, its self-healing efficiency reached nearly 100%. Furthermore, the gas barrier properties of Eu<sup>3+</sup>-Py-PDMS with a molar ratio of 1:1 was improved compared with that of Eu<sup>3+</sup>-Py-PDMS with a molar ratio of 1:1. This study provides an effective strategy for the design and fabrication of PDMS with high mechanical strength, high gas barrier properties, and exceptional self-healing efficiency. Polydimethylsiloxane ; Materials science ; Ultimate tensile strength ; Elastomer ; Chemical engineering ; Fabrication ; Metal ; Composite material ; Metallurgy Polymer composites and self-healing ; Electrospun Nanofibers in Biomedical Applications ; Antimicrobial agents and applications
Authors: Mojca Čakić Semenčić | Monika Kovačević | Lidija Barišić
Source: International Journal of Molecular Sciences (article, 2024-04-28)
Field: Chemistry — Organic Chemistry

Recent Advances in the Field of Amino Acid-Conjugated Aminoferrocenes—A Personal Perspective The development of turn-based inhibitors of protein-protein interactions has attracted considerable attention in medicinal chemistry. Our group has synthesized a series of peptides derived from an amino-functionalized ferrocene to investigate their potential to mimic protein turn structures. Detailed DFT and spectroscopic studies (IR, NMR, CD) have shown that, for peptides, the backbone chirality and bulkiness of the amino acid side chains determine the hydrogen-bond pattern, allowing tuning of the size of the preferred hydrogen-bonded ring in turn-folded structures. However, their biological potential is more dependent on their lipophilicity. In addition, our pioneering work on the chiroptical properties of aminoferrocene-containing peptides enables the correlation of their geometry with the sign of the CD signal in the absorption region of the ferrocene chromophore. These studies have opened up the possibility of using aminoferrocene and its derivatives as chirooptical probes for the determination of various chirality elements, such as the central chirality of amino acids and the helicity of peptide sequences. Chirality (physics) ; Chemistry ; Ferrocene ; Conjugated system ; Amino acid ; Hydrogen bond ; Stereochemistry ; Peptide ; Chromophore ; Side chain ; Lipophilicity ; Organic chemistry ; Molecule ; Biochemistry Ferrocene Chemistry and Applications ; Chemical Synthesis and Analysis ; Molecular Junctions and Nanostructures
Authors: Fangling Yang | Qian Wang | Eric Jianfeng Cheng | Di Zhang | Hao Li
Source: Computers, materials & continua/Computers, materials & continua (Print) (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

User Instructions for the Dynamic Database of Solid-State Electrolyte 2.0 (DDSE 2.0) The Dynamic Database of Solid-State Electrolyte (DDSE) is an advanced online platform offering a comprehensive suite of tools for solid-state battery research and development. Its key features include statistical analysis of ... | Find, read and cite all the research you need on Tech Science Press Computer science ; Electrolyte ; Database ; Solid-state ; Information retrieval ; Chemistry ; Physical chemistry Machine Learning in Materials Science
Authors: Yali Zhang | Shihui Lv | Haoyu Wang | Mingxing Tu | Zhumei Xi | Xianhang Wang
Source: Fruit Research (article, 2024-11-26)
Field: Materials Science — Materials Chemistry

Applications of nanomaterials in agricultural production Nanotechnology has been widely applied in the field of agriculture to meet the requirements of green agricultural development. In agricultural production applications, nanomaterials have been applied as nano-fertilizers, nano-pesticides, and nano-sensors. This article provides a detailed review of recent agricultural applications of nanomaterials. It will also focus on specific agricultural applications, such as transgenics, product preservation, stress resistance, and growth and development. Finally, the challenges of applying nanomaterials for agricultural research are summarized, and solutions are proposed to promote the safe and efficient utilization of nanomaterials in agricultural production to achieve sustainable agricultural development. Nanomaterials ; Production (economics) ; Agricultural productivity ; Agriculture ; Business ; Nanotechnology ; Materials science ; Geography ; Economics Advanced Nanomaterials in Catalysis ; Nanoparticles: synthesis and applications ; Carbon and Quantum Dots Applications
Authors: D. Valli Sowbhagyam
Source: International Research Journal on Advanced Engineering Hub (IRJAEH) (article, 2024-02-29)
Field: Materials Science — Polymers and Plastics

Smart Fabric Textiles Using Nanomaterials: A Contemporary Overview Recent years have witnessed the pivotal role of nanotechnology in shaping the landscape of smart fabric design. Nanomaterials have emerged as integral components, introducing sustainable attributes such as antimicrobial, ultraviolet resistant, electrically conductive, optical, hydrophobic, and flame-retardant properties into textiles and garments. The integration of nanomaterial-based smart devices into textiles has further expanded functionalities, encompassing energy harvesting and storage, sensing, drug release, and optics. Beyond the fashion industry, these advancements hold promise for applications in defense, healthcare, and on-body energy harnessing. This review aims to provide a comprehensive overview of the current trends in utilizing nanotechnology within modern textile industries, serving as both an informative resource and a catalyst for future research endeavors. Focusing on on-body electronics, the review delves into the potential of nanomaterials in achieving total energy reliance through innovative textile applications. Key scientific concepts explored include methods for nanomaterial functionalization and integration into textiles, with a keen emphasis on cost-effectiveness, comfort, wearability, energy conversion efficiency, and eco-sustainability. Recent developments are in nanogenerators, super capacitors, and photo electronic devices integrated into fabrics, with a specific focus on their efficiency and wearability. The discussion extends to possible remediation measures. Finally, the paper outlines the future outlook, envisioning further progress in the integration of smart nano-devices onto textile fabrics. Nanomaterials ; Architectural engineering ; Nanotechnology ; Business ; Materials science ; Engineering Textile materials and evaluations
Authors: Lun Ma | Eric Amador | George Belev | Chhabindra Gautam | Weidong Zhou | J. Ping Liu | Ramaswami Sammynaiken | Wei Chen
Source: Soft Science (article, 2024-01-04)
Field: Materials Science — Materials Chemistry

Tuning Ag<sup>+</sup> and Mn<sup>2+</sup> doping in ZnS:Ag,Mn embedded polymers for flexible white light emitting films Flexible Light Emitting Diodes are versatile lighting solutions that offer bendable and adaptable illumination possibilities. A soft, flexible white luminescent film (1 mm) shows promise for foldable electroluminescent devices and applications. This film was fabricated using ZnS:Ag and Mn. Under different excitation wavelengths, the phosphors emit blue light due to Ag+ luminescence centers and red light from the d-d transition of Mn2+. The blue emission is greatly suppressed at high Mn2+ doping levels, requiring reduced Ag+ doping in co-doped ZnS:Ag,Mn compared to solo-doped ZnS:Ag samples. By adjusting Ag+ and Mn2+ concentrations, the ZnS:Ag(1%),Mn(0.2%) phosphors show a proper intensity ratio of blue and red emissions, making them a promising candidate for future white light applications. Phosphor ; Electroluminescence ; Luminescence ; Materials science ; Doping ; Light-emitting diode ; Optoelectronics ; Diode ; Blue light ; White light ; Luminescent Measurements ; Visible spectrum ; Excitation ; Optics ; Analytical Chemistry (journal) ; Nanotechnology ; Chemistry ; Layer (electronics) ; Physics Quantum Dots Synthesis And Properties ; Luminescence Properties of Advanced Materials ; Luminescence and Fluorescent Materials
Authors: HaoSen Lin | Genghao Xu | Zihao Chen | Luyang Wang | Zhichun Liu | Lei Ma
Source: Polymers (article, 2024-11-08)
Field: Materials Science — Materials Chemistry

Thermally Conductive Polydimethylsiloxane-Based Composite with Vertically Aligned Hexagonal Boron Nitride The considerable heat generated in electronic devices, resulting from their high-power consumption and dense component integration, underscores the importance of developing effective thermal interface materials. While composite materials are ideal for this application, the random distribution of filling materials leads to numerous interfaces, limiting improvements in thermal transfer capabilities. An effective method to improve the thermal conductivity of composites is the alignment of anisotropic fillers, such as hexagonal boron nitride (BN). In this study, the repeat blade coating method was employed to horizontally align BN within a polydimethylsiloxane (PDMS) matrix, followed by flipping and cutting to prepare BN/PDMS composites with vertically aligned BN (V-BP). The V-BP composite with 30 wt.% BN exhibited an enhanced out-of-plane thermal conductivity of up to 1.24 W/mK. Compared to the PDMS, the V-BP composite exhibited outstanding heat dissipation capacities. In addition, its low density and exceptional electrical insulation properties showcase its potential for being used in electronic devices. The impact of coating velocity on the performance of the composites was further studied through computational fluid dynamics simulation. The results showed that increasing the coating velocity enhanced the out-of-plane thermal conductivity of the V-BP composite by approximately 40% compared to those prepared at slower coating velocities. This study provides a promising approach for producing thermal interface materials on a large scale to effectively dissipate the accumulated heat in densely integrated electronic devices. Materials science ; Thermal conductivity ; Composite material ; Boron nitride ; Composite number ; Polydimethylsiloxane ; Coating ; Electrical conductor Thermal properties of materials ; Heat Transfer and Optimization ; Thermal Radiation and Cooling Technologies
Authors: K. Sawada | Shinji Okazaki | T Inaba | Masatoshi SAKUMA | Koichi Azuma
Source: Chemosensors (article, 2024-12-25)
Field: Materials Science — Materials Chemistry

Evaluation of Corrosion Potential Stability of Stainless Steels in Dilute Electrolyte Solution for Application to a Quasi-Reference Electrode Used in Electrochemical Sensing System To evaluate the long term corrosion potential stability of stainless steel (SS) in environmental water, the corrosion potential of SUS304, SUS316, SUS316L, and SUS430 was measured for 1 week in a solution of 0.9 mM NaHCO3 and 0.5 mM CaCl2, referred to as “sub-tap water.” The potential of the SSs upon initial immersion in sub-tap water was approximately 10 times less stable than the potentials of Fe and Cu. However, as immersion continued, the stability of the corrosion potential of the SS improved and became equivalent to those of Fe and Cu. The stability could be manipulated by pretreatment (pre-immersion) before samples were immersed in sub-tap water. The stability was increased by pre-immersion in an acidic solution but was reduced by a passivation treatment. The formation of iron oxides on the SS surface stabilized the potential, whereas surface enrichment with Cr led to instability. This behavior can also be inferred from a comparison of the polarization curves, where the passive current after the passivation treatment was the largest. This result is also speculatively attributed to the corrosion potential in sub-tap water decreasing over time after the passivation treatment. The charge transfer resistance likely contributes significantly to the potential stability, as indicated by an equivalent circuit analysis based on electrochemical impedance spectroscopy. The results showed that, when stabilizing the corrosion potential of SS, there is no need to reduce the charge transfer resistance as with existing reference electrodes. Stability is achieved when the surface thickness is such that the pseudo-capacitance in a dilute solution is less than 10 µF sα−1cm−2 and potential stability does not influence a few changes in the CPE1 value after potential stability is achieved. The results of this study show that SS can be used as a quasi-reference electrode material. We expect the findings presented herein to strongly affect the development of electrochemical sensors that can be easily used in long term continuous measurements and in situ applications. Electrolyte ; Electrochemistry ; Corrosion ; Electrode ; Materials science ; Reference electrode ; Stability (learning theory) ; Inorganic chemistry ; Metallurgy ; Chemistry ; Computer science ; Physical chemistry Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; Analytical Chemistry and Sensors