jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Koudai Tabata | Takehito Seki | Scott D. Findlay | Ryo Ishikawa | Ryuji Tamura | Yuichi Ikuhara | Naoya Shibata
Source: Small Science (article, 2024-02-17)
Field: Materials Science — Materials Chemistry

Direct Imaging of Atomic Rattling Motion in a Clathrate Compound Controlling nanoscale heat generation, dissipation, and transport is crucial for miniaturizing electronic devices and for designing highly efficient thermoelectric materials. However, it has been challenging to directly measure thermal properties at individual atom level. Herein, direct atomic-resolution column-by-column imaging of the rattling motion of Ba atoms in a clathrate compound Ba<sub>8</sub>Ga<sub>16</sub>Ge<sub>30</sub> using atomic-resolution scanning transmission electron microscopy with a segmented detector is shown. The directional anisotropy of the rattling motion is clearly visualized in real space and its amplitude and anisotropy are quantitatively evaluated by Bayesian analysis of the thermal diffuse scattering distribution. These results open a new possibility for directly characterizing nanoscale thermal properties in materials and devices, even those containing heavy elements such as thermoelectric materials. Clathrate hydrate ; Materials science ; Thermoelectric effect ; Nanoscopic scale ; Anisotropy ; Thermoelectric materials ; Scanning transmission electron microscopy ; Nanotechnology ; Transmission electron microscopy ; Chemical physics ; Molecular physics ; Optoelectronics ; Optics ; Chemistry ; Physics ; Thermodynamics Advanced Thermoelectric Materials and Devices ; Thermal properties of materials ; Thermal Radiation and Cooling Technologies
Authors: Gabriela Petcu | Elena Mădălina Ciobanu | Gabriela Păun | Elena Neagu | Adriana Băran | Bogdan Trică | Andreea Neacșu | Irina Atkinson | Răzvan Bucureşteanu | Alexandra Valentina Badaluta | Lia-Mara Diţu | Viorica Pârvulescu
Source: International Journal of Molecular Sciences (article, 2024-04-03)
Field: Materials Science — Materials Chemistry

Hybrid Materials Obtained by Immobilization of Biosynthesized Ag Nanoparticles with Antioxidant and Antimicrobial Activity Ag nanoparticles (AgNPs) were biosynthesized using sage (<i>Salvia officinalis</i> L.) extract. The obtained nanoparticles were supported on SBA-15 mesoporous silica (S), before and after immobilization of 10% TiO<sub>2</sub> (Degussa-P25, STp; commercial rutile, STr; and silica synthesized from Ti butoxide, STb). The formation of AgNPs was confirmed by X-ray diffraction. The plasmon resonance effect, evidenced by UV-Vis spectra, was preserved after immobilization only for the sample supported on STb. The immobilization and dispersion properties of AgNPs on supports were evidenced by TEM microscopy, energy-dispersive X-rays, dynamic light scattering, photoluminescence and FT-IR spectroscopy. The antioxidant activity of the supported samples significantly exceeded that of the sage extract or AgNPs. Antimicrobial tests were carried out, in conditions of darkness and white light, on <i>Staphylococcus aureus</i>, <i>Pseudomonas aeruginosa</i>, <i>Escherichia coli</i> and <i>Candida albicans</i>. Higher antimicrobial activity was evident for SAg and STbAg samples. White light increased antibacterial activity in the case of <i>Escherichia coli (E. coli)</i> and <i>Pseudomonas aeruginosa (P. aeruginosa)</i>. In the first case, antibacterial activity increased for both supported and unsupported AgNPs, while in the second one, the activity increased only for SAg and STbAg samples. The proposed antibacterial mechanism shows the effect of AgNPs and Ag<sup>+</sup> ions on bacteria in dark and light conditions. Nuclear chemistry ; Chemistry ; Antibacterial activity ; Antimicrobial ; Escherichia coli ; Silver nanoparticle ; Surface plasmon resonance ; Nanoparticle ; Bacteria ; Materials science ; Nanotechnology ; Biochemistry ; Organic chemistry ; Biology Nanoparticles: synthesis and applications ; Advanced Nanomaterials in Catalysis ; Graphene and Nanomaterials Applications
Authors: Islamudin Ahmad | Seliana Oklivia Prazitya Shakti | Wisnu Cahyo Prabowo | Baso Didik Hikmawan | Mohammed Arifuddin | Marissa Angelina | Muhammad Eka Prastya | Tia Okselni | Ratna Surya Alwi | Rifki Sadikin | Iswahyudi Iswahyudi | Lizma Febrina | Herman Herman | Junaidin Junaidin | Erwin Samsul | Arsyik Ibrahim | Abdul Mun’im | Muhammad Faisal
Source: Journal of Applied Pharmaceutical Science (article, 2024-01-01)
Field: Chemistry — Analytical Chemistry

Citric acid-glycerol-based NADES for microwave-assisted extraction enhances the polyphenols level of Eleutherine bulbosa mill. Urb. Bulbs Natural deep eutectic solvent combined with Microwave-assisted extraction (MAE) is considered as a potential green substitute for conventional extraction methods because of its selectivity and shorter extraction time. Eleutherine bulbosa Mill Urb. (E. bulbosa) bulbs, is renowned for having a high concentration of bioactive substances, primarily phenolics compounds with various therapeutic characteristics. This study aims to increase the level of total phenolics content (TPC) in E. bulbosa bulbs extract by applying a citric acid-glycerol (CA-Gly)-MAE and to optimize its extraction conditions using response surface methodology-based box-behnken design. In this study, we extracted dried samples under various conditions including microwave irradiation time and power, solid–liquid, sample-solvent ratio, and CA-Gly ratio. The measurements of TPC value were done spectrophotometrically and gallic acid was used as standard reference. The recommended optimum conditions were at 50% microwave power for 15 minutes, ratio of 1:14 g/ml, and CA-Gly ratio of 1:1 g/g, resulting in a predicted TPC value of 74.749 ± 3.716 mg GAE/g DW extract. Confirmation experiments were conducted using the recommended optimal extraction parameters, and the obtained TPC value was 84.653 ± 0.918 mg GAE/g DW extract. Our result demonstrates the potential of the CA-Gly-MAE for obtaining a higher yield of polyphenols from E. bulbosa bulbs. Citric acid ; Polyphenol ; Chemistry ; Glycerol ; Mill ; Traditional medicine ; Food science ; Botany ; Biochemistry ; Biology ; Medicine Chromatography in Natural Products ; Bioactive Compounds and Antitumor Agents ; Morinda citrifolia extract uses
Authors: Eli I. Assaf | Xueyan Liu | Peng Lin | Sandra Erkens
Source: Software Impacts (article, 2024-05-01)
Field: Materials Science — Materials Chemistry

SMI2PDB: A self-contained Python tool to generate atomistic systems of organic molecules using their SMILES notations The advent of computational techniques, particularly atomistic simulations, has lessened the dependency on physical experiments in various scientific fields. Yet, the preparation complexity for simulations using platforms like LAMMPS and GROMACS persists. We introduce SMI2PDB, a Python tool that automates molecular systems assembly from SMILES to PDB format, easing molecular dynamics simulation setups. SMI2PDB manages molecule configuration and quantification effortlessly, establishes stable conformers, applies random rotations, and positions them in a simulation box with a Sobol sequence to reduce overlaps. This script facilitates the rapid preparation of complex organic mixtures for use in simulations, enhancing the exploration of novel materials. • Smi2pdb creates molecular models for organic mixtures from SMILES notation. • Requires only Numpy, Numba, Rdkit, and Sobol-seq in a self-contained Python script. • Exports models in PDB format for popular MD simulation software. • Exports only stable mixtures, minimizing overlaps and uneven molecule distribution. • Prepares models with hundreds of organic molecules in minutes. Python (programming language) ; Notation ; Computer science ; Organic molecules ; Programming language ; Molecule ; Chemistry ; Mathematics ; Arithmetic Machine Learning in Materials Science ; Various Chemistry Research Topics ; Computational Drug Discovery Methods
Authors: Houman Zahedmanesh
Source: Micromachines (article, 2024-07-26)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Electromigration in Nano-Interconnects: Determining Reliability Margins in Redundant Mesh Networks Using a Scalable Physical–Statistical Hybrid Paradigm This paper presents a hybrid modelling approach that combines physics-based electromigration modelling (PEM) and statistical methods to evaluate the electromigration (EM) limits of nano-interconnects in mesh networks. The approach, which is also compatible with standard Place and Route (P&R) tools and practises, takes into account the positive impact of network redundancy on EM current limits. The numerical simulations conducted in this study show that conventional methods underestimate the EM current limits of a power delivery network (PDN) unit-cell by 80% due to their lack of consideration for redundancy. Additionally, the time-to-failure (TTF) distributions of a PDN unit-cell obtained by the developed modelling framework adhered to a lognormal distribution, where the lognormal sigma, σ<sub>logn</sub>, exhibits a 55% reduction compared to that of the single constituent interconnects. The study also found the negative voltage (i.e., ground or V<sub>ss</sub>) grid to be more susceptible to EM than the positive voltage, i.e., V<sub>dd</sub> grid. In the examined grid unit-cell design, both the number of interconnect sites prone to voiding and also the magnitude of the peak tensile stress within the nano-interconnects were found to be two times as high in the V<sub>ss</sub> case compared to V<sub>dd</sub>. The lognormal sigma of TFF for the grid unit-cells, σlogn-tile, show a marked reduction compared to the lognormal sigma of the constituent single interconnects, σlogn, with a 50% and 66% decrease compared to single interconnects, for downstream (V<sub>ss</sub>) and upstream (V<sub>dd</sub>), respectively. In addition, σlogn-tile was three times higher for downstream (V<sub>ss</sub>) compared to upstream (V<sub>dd</sub>), whilst, in contrast, this difference was only 2-fold at the single interconnect level. TTF<sub>50%</sub> was predicted to be 4.13-fold higher at the grid unit-cell level for the upstream compared to downstream operation, which was also more pronounced than in the single interconnect level where the difference was only 2-fold. This research provides valuable insights into the EM ageing of nano-interconnects in mesh networks and could pragmatically enhance the accuracy of EM compliance evaluation methods. Electromigration ; Reliability (semiconductor) ; Scalability ; Nano- ; Computer science ; Reliability engineering ; Materials science ; Electronic engineering ; Engineering ; Composite material ; Physics Copper Interconnects and Reliability ; Semiconductor materials and devices ; Integrated Circuits and Semiconductor Failure Analysis
Authors: Selvaraj Vimalraj | S. Swathi | Saravanan Sekaran | Neelamegam Rameshkumar | Muthukaligan Khrishnan | Suresh Kumar Rajamani Sekar
Source: International Journal of Surgery (article, 2024-11-06)
Field: Materials Science — Biomaterials

Cutting-edge nanotechnology transforming cancer surgery and recovery Medicine ; Enhanced Data Rates for GSM Evolution ; Cancer surgery ; Cancer ; General surgery ; Nanotechnology ; Internal medicine ; Artificial intelligence Nanoparticle-Based Drug Delivery
Authors: Bogdan-Constantin Condurache | Corneliu Cojocaru | Alexandra Bargan | Petrişor Samoilă | Valeria Harabagiu
Source: Materials (article, 2024-02-06)
Field: Chemistry — Organic Chemistry

Dynamic Adsorption of a Cationic Dye onto Wool Fibers as Column-Filling Media: Response Surface Optimization and Fixed-Bed Adsorption Modeling This study reports a simple and low-cost method for water purification using recyclable natural fibers (coarse wool fibers) as column-filling media for adsorption in the dynamic mode. As an instance of a dissolved organic pollutant, a cationic dye (basic blue 9, BB9) was assayed. According to the Langmuir isotherm (recorded at 300 K), the calculated maximum adsorption capacity of the fibrous material was found to be 24.86 mg/g for the retention of BB9. Response surface methodology (RSM) was employed for the design of experiments and the model-based optimization of the adsorption process performed in the dynamic regime (fixed-bed column). The optimal conditions provided by RSM indicated an adsorbent column height of <i>H</i> = 13.5 cm and a feed flow rate of <i>F</i><sub>v</sub> = 3 mL/min; these operating parameters ensured a color removal efficiency of 92.56% after 240 min of contact time. The recorded breakthrough curve under the optimal conditions was further interpolated using five quantitative mathematical models (Adams-Bohart, Thomas, Yoon-Nelson, Yan, and Clark) to assess the dynamic behaviors in the fixed-bed column. The best goodness-of-fit was achieved for the Thomas and Yoon-Nelson models. Thus, the coarse wool fibers used in a fixed bed demonstrated a relevant efficiency in the removal of cationic organic pollutants from contaminated water. Adsorption ; Cationic polymerization ; Wool ; Materials science ; Column (typography) ; Composite material ; Chemical engineering ; Polymer chemistry ; Chemistry ; Structural engineering ; Organic chemistry ; Engineering Advanced Polymer Synthesis and Characterization ; Dendrimers and Hyperbranched Polymers ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Wei Guo | Cunhan Fan | Sunhua Deng | Haoche Shui | Zhao Liu
Source: ADVANCES IN GEO-ENERGY RESEARCH (article, 2024-11-02)
Field: Chemistry — Analytical Chemistry

Secondary cracking characteristics of asphaltenes and insightsinto the reservoir unblocking during oil shalein-situexploitation In-situ conversion is essential for the development of oil shale resources. Reservoir blockage has been confirmed to be a technological bottleneck via laboratory-scale experiments and field tests. This issue arises from the precipitated asphaltene and its thickening effect on the pyrolysis oil. Promoting in-situ secondary cracking of asphaltene has the potential to mitigate blockage. However, the secondary cracking characteristics of asphaltene have not yet been determined. In this study, asphaltenes were obtained under different pyrolysis temperatures, atmospheres and duration times, their secondary cracking mechanisms were investigated. These findings demonstrate considerable mass loss and discrepant reaction processes across different asphaltenes. Firstly, the mass loss of asphaltenes exceeds 80% at 500 ◦C for all the samples, and the released space can restore reservoir permeability. Second, based on the evolution of the activation energies and pyrolysis gas components, the asphaltenes obtained under severe conversion conditions undergo pyrolysis defined by synchronous two-stage reactions, whereas the asphaltenes obtained under mild conversion conditions undergo pyrolysis defined by sequential three-stage reactions. Finally, a method for eliminating reservoir blockage was proposed based on the above theories, involving inhibiting asphaltene migration and promoting its in-situ secondary cracking by controlling the parameters of the heat-carrying fluid, thereby achieving an unaffected reservoir or reservoir self-unblocking. The obtained results can provide valuable references for the in-situ exploitation of oil shale. Document Type: Original article Cited as: Guo, W., Fan, C., Deng, S., Shui, H., Liu, Z. Secondary cracking characteristics of asphaltenes and insights into the reservoir unblocking during oil shale in-situ exploitation. Advances in Geo-Energy Research, 2025, 15(1): 13-26. https://doi.org/10.46690/ager.2025.01.03 Asphaltene ; Cracking ; Petroleum engineering ; Geology ; Forensic engineering ; Environmental science ; Engineering ; Materials science ; Composite material ; Paleontology Petroleum Processing and Analysis ; Hydrocarbon exploration and reservoir analysis ; Enhanced Oil Recovery Techniques
Authors: Reza Zare | Seyedsaeed Mehrabi-Kalajahi | Mikhail A. Varfolomeev | Sarvar Talipov | Almaz L. Zinnatullin | Kamil G. Sadikov | F. G. Vagizov
Source: Journal of Petroleum Exploration and Production Technology (article, 2024-05-02)
Field: Chemistry — Analytical Chemistry

Improving the in-situ upgrading of extra heavy oil using metal-based oil-soluble catalysts through oxidation process for enhanced oil recovery Abstract The demand for fuel from unconventional sources is increasing all over the world, however, there are still special and strict regulations regarding the methods of enhanced oil recovery as well as the content of the oil produced, including the amount of sulfur. In-situ combustion (ISC) is an attractive thermal method to enhance oil recovery and in-situ upgrading process. In this work, copper (II) oleate and copper (II) stearate were used for the oxidation of extra heavy oil with high sulfur content in the ISC process using a self-designed porous medium thermo-effect cell (PMTEC) and visual combustion tube. Using PMTEC the catalytic performances of the synthesized oil-soluble copper (II) oleate and copper (II) stearate and kinetic parameters such as activation energy using Ozawa-Flynn-Wall method were studied. The X-ray diffraction (XRD) and high-resolution field emission scanning electron microscopy were used to examine the characteristics of in-situ synthesized CuO nanoparticles during oxidation. As shown, the presence of oil-soluble copper (II) stearate and copper (II) oleate reduced oil viscosity from 9964 to 8000 and 6090 mPa˙s, respectively. Following ISC process in porous media in the presence of copper (II) oleate, the high sulfur extra heavy oil upgraded, and its sulfur content decreased from 10.33 to 6.79%. Additionally, SARA analysis revealed that asphaltene and resin content decreased in the presence of oil-soluble catalysts. During the oxidation reaction, homogeneous catalyst decomposed into nanoparticles, and heterogeneous catalyst is distributed uniformly in porous media and played an active role in the catalytic process. It should be noticed that, these kind of oil-soluble catalysts can be novel and highly potential candidates for initiation and oxidation of extra heavy oil in order to decrease the viscosity, enhanced oil recovery and production of the upgraded oil. Graphical abstract Catalysis ; Copper ; Chemical engineering ; Sulfur ; Nanoparticle ; Materials science ; Combustion ; Stearate ; Asphaltene ; Chemistry ; Metallurgy ; Organic chemistry ; Nanotechnology ; Composite material Petroleum Processing and Analysis ; Enhanced Oil Recovery Techniques ; Catalysis and Hydrodesulfurization Studies
Authors: Luze Wang | Boyu Cai | Wendi Xu | Zhonglin Luo | Biaobing Wang
Source: Journal of Applied Polymer Science (article, 2024-04-24)
Field: Materials Science — Polymers and Plastics

A functional phosphorus/nitrogen‐containing compound for endowing epoxy resin simultaneously with better fire safety, comparable transparency and improved toughness Abstract Currently, the flame retardancy of epoxy resin (EP) was achieved at the expenses of the transparency and/or toughness. In the present work, a phosphorus/nitrogen‐containing compound (FDNP) was synthesized by one‐pot method using 9,10‐dihydro‐9‐oxa‐10‐phospha‐phenanthrene‐10‐oxide, furfural and N‐phenyl‐p‐phenylenediamine as raw materials, and further adopted as a functional agent for epoxy resin. The results demonstrated that the FDNP remarkably improved the fire safety of EP. The incorporation of 4 wt% FDNP enabled EP to pass UL‐94 V‐0 rating test and achieve a limiting oxygen index value of 35.5%; meanwhile, the peak heat release rate, total heat release rate and total smoke release were significantly reduced by 41.3%, 41.6% and 72.5% as compared with the pure EP, respectively. What is more, the EP/4 wt% FDNP composite kept almost the same transparency of the pure EP, simultaneously its impact strength was more than doubled as that of the pure EP. Herein, the improved flame retardancy is contributed to a synergistic biphasic flame retardant effect including the formation of a compact protective carbon layer and the release of both non‐combustible gases and phosphorus‐containing radicals. Limiting oxygen index ; Fire retardant ; Epoxy ; Materials science ; Toughness ; Composite material ; Flammability ; Thermal stability ; Nuclear chemistry ; Chemical engineering ; Combustion ; Chemistry ; Organic chemistry ; Char Flame retardant materials and properties ; Synthesis and properties of polymers ; Polymer composites and self-healing
Authors: Cristina Zivko | Tae‐Hun Hahm | Caitlin M. Tressler | Dalton R. Brown | Kristine Glunde | Vasiliki Mahairaki
Source: Advanced Healthcare Materials (review, 2024-01-22)
Field: Chemistry — Spectroscopy

Mass Spectrometry Imaging of Organoids to Improve Preclinical Research Preclinical models are essential research tools before novel therapeutic or diagnostic methods can be applied to humans. These range from in vitro cell monocultures to vastly more complex animal models, but clinical translation to humans often fails to deliver significant results. Three-dimensional (3D) organoid systems are being increasingly studied to establish physiologically relevant in vitro platforms in a trade-off between the complexity of the research question and the complexity of practical experimental setups. The sensitivity and precision of analytical tools are yet another limiting factors in what can be investigated, and mass spectrometry (MS) is one of the most powerful analytical techniques available to the scientific community. Its innovative use to spatially resolve biological samples has opened many research avenues in the field of MS imaging (MSI). Here, this work aims to explore the current scientific landscape in the application of MSI on organoids, with an emphasis on their combined potential to facilitate and improve preclinical studies. Limiting ; Computer science ; Organoid ; Biochemical engineering ; Data science ; Computational biology ; Nanotechnology ; Biology ; Neuroscience ; Engineering Mass Spectrometry Techniques and Applications ; Ion-surface interactions and analysis ; Advanced Proteomics Techniques and Applications