jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Mees Dieperink | Alexander Skorikov | Nathalie Claes | Sara Bals | Wiebke Albrecht
Source: Nanophotonics (article, 2024-11-27)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Considerations for electromagnetic simulations for a quantitative correlation of optical spectroscopy and electron tomography of plasmonic nanoparticles Abstract The optical cross sections of plasmonic nanoparticles are intricately linked to their morphologies. Accurately capturing this link could allow determination of particles’ shapes from their optical cross sections alone. Electromagnetic simulations bridge morphology and optical properties, provided they are sufficiently accurate. This study examines key factors affecting simulation precision, comparing common methods and detailing the impacts of meshing accuracy, dielectric function selection, and substrate inclusion within the boundary element method. To support the method’s complex parameterization, we develop a workflow incorporating reconstruction, meshing, and mesh simplification, to enable the use of electron tomography data. We analyze how choices of reconstruction algorithm and image segmentation affect simulated optical cross sections, relating these to shape errors minimized during data processing. Optimal results are obtained using the total variation minimization (TVM) reconstruction method with Otsu thresholding and light smoothing, ensuring reliable, watertight surface meshes through the marching cubes algorithm, even for complex shapes. Plasmon ; Nanomaterials ; Spectroscopy ; Electron ; Nanoparticle ; Materials science ; Electron tomography ; Plasmonic nanoparticles ; Optics ; Nanotechnology ; Optoelectronics ; Physics ; Transmission electron microscopy ; Scanning transmission electron microscopy ; Nuclear physics ; Quantum mechanics Gold and Silver Nanoparticles Synthesis and Applications ; Plasmonic and Surface Plasmon Research ; Quantum Dots Synthesis And Properties
Authors: Deepak Gulwani | Priyanka Upadhyay | Ridhima Goel | Vijaya Sarangthem | Thoudam Debraj Singh
Source: Discover Oncology (review, 2024-12-18)
Field: Materials Science — Materials Chemistry

Nanomedicine mediated thyroid cancer diagnosis and treatment: an approach from generalized to personalized medicine Thyroid cancer (TC) being the common endocrine malignancy is glooming steadily due to its poor prognosis. The treatment strategies of surgery, radiotherapy, and conventional chemotherapy are providing unsatisfactory output. However, combination therapy can negotiate the worse prognosis to the better, where chemoradiotherapy, radiotherapy with surgery, or dual chemotherapeutic drugs are being glorified. Chemotherapy includes the use of doxorubicin or taxanes generally with platinum-based drugs viz. cisplatin or carboplatin that are administered alone or along with multitarget tyrosine kinase inhibitors viz. Lenvatinib, Sorafenib, Sunitinib, Vandetanib, Pyrazolo-pyrimidine compounds, etc., single target tyrosine kinase inhibitors like Dabrafenib plus Trametinib and Vemurafenib against BRAF, Gefitinib against EGFR, Everolimus against mTOR, vascular disruptors like Fosbretabulin, and immunotherapy with viz. Spartalizumab and Pembrolizumab, are anti-PD-1/PD-L1 molecules. Hence, several trials are currently evaluating the possible beneficial role of combinatorial therapy in TC. Since TC is the outcome of multiple genetic alterations, it necessitates targeting the multiple factors in a single shot. These combination strategies for systemically delivering therapeutic drugs seem feasible only with the help of theranostic. To date, nanoparticle-based drug delivery systems (NDDS) have devoted themselves to diagnosis, bioimaging, imaging-assisted surgery, and therapy with high success rates. The ease of handling hybrid technologies is also selectively admirable. However, in this review, we have summarized the sequential progression of chemotherapeutic drugs to NDDS designed for Personalized Medicine (PM) against TC. Personalized medicine is an ever-growing field that will be explored in future discoveries in biomedicine, particularly cancer theranostics. Hence, our review presents a closer view of NDDS as a personalized treatment for TC. We have also discussed the primary challenges facing NDDS in meeting excellence in PM. Medicine ; Trametinib ; Sunitinib ; Dabrafenib ; Sorafenib ; Pazopanib ; Oncology ; Radiation therapy ; Trastuzumab ; Everolimus ; Cancer ; Internal medicine ; Vemurafenib ; Breast cancer ; Kinase ; MAPK/ERK pathway ; Hepatocellular carcinoma Nanoparticles: synthesis and applications ; Vitamin D Research Studies ; Thyroid Cancer Diagnosis and Treatment
Authors: Xuan Zhang | Yuxuan Wan | Cuifan Chen | Liang Zhang
Source: Nanomaterials (article, 2024-11-11)
Field: Materials Science — Materials Chemistry

The Effect of Solute Elements Co-Segregation on Grain Boundary Energy and the Mechanical Properties of Aluminum by First-Principles Calculation The segregation of solute atoms at grain boundary (GB) has an important effect on the GB characteristics and the properties of materials. The study of multielement co-segregation in GBs is still in progress and deserves further research at the atomic scale. In this work, first-principles calculations were carried out to investigate the effect of Mg and Cu co-segregation on the energetic and mechanical properties of the Al Σ5(210) GB. The segregation tendency of Mg at the GB in the presence of Cu is characterized, indicating a preference for substitutional segregation far away from Cu atoms. Cu segregation can facilitate the segregation of Mg due to their mutual attractive energy. The GB energy results show that Mg and Cu co-segregation significantly decreases GB energy and thus enhances the stability of the Al Σ5(210) GB. First-principles tensile test calculations indicate that Cu effectively counteracts the weakening effect of Mg segregation in the GB, particularly with the high concentration of Cu segregation. The phenomenon of Cu compensating the strength of the GB is attributed to an increase of charge density and the formation of newly formed Cu-Al bonds. Conversely, Mg segregation weakens the strengthening effect of Cu on the GB, but it can increase the strength of the GB when high concentrations of Cu atoms are present in the GB. The ICOHP and Bader charge analysis exhibits that the strengthening effect of Mg is attributed to charge transfer with surrounding Al and Cu, which enhances the Cu-Al and Al-Al bonds. The results provide a further understanding of the interplay between co-segregated elements and its influence on the energetic and mechanical properties of grain boundary. Grain boundary ; Materials science ; Aluminium ; Ultimate tensile strength ; Chemical physics ; Metallurgy ; Crystallography ; Microstructure ; Chemistry Microstructure and mechanical properties ; Aluminum Alloys Composites Properties ; Aluminum Alloy Microstructure Properties
Authors: Humaira Parveen | Sayeed Mukhtar | Mona O. Albalawi | Syed Khasim | Aijaz Ahmad | Mohmmad Younus Wani
Source: Pharmaceutics (article, 2024-12-08)
Field: Chemistry — Organic Chemistry

Concomitant Inhibition and Collaring of Dual-Species Biofilms Formed by Candida auris and Staphylococcus aureus by Triazole Based Small Molecule Inhibitors This study underscores the anti-biofilm properties of novel triazole-piperazine derivatives, particularly T3, against single and dual-species biofilms of <i>C. auris</i> and <i>S. aureus</i>. These findings position T3 as a promising candidate for developing therapies targeting polymicrobial infections and provide a foundation for future research into alternative strategies for combating biofilm-associated infections. Biofilm ; Staphylococcus aureus ; Antimicrobial ; Piperazine ; Microbiology ; Triazole ; Candida auris ; Chemical library ; Click chemistry ; Methicillin-resistant Staphylococcus aureus ; Bioavailability ; Chemistry ; Biology ; Pharmacology ; Bacteria ; Combinatorial chemistry ; Antifungal ; Small molecule ; Biochemistry ; Organic chemistry Click Chemistry and Applications ; Antifungal resistance and susceptibility ; Bacteriophages and microbial interactions
Authors: Hamza Ennadafy | Mustapha Jammoukh | Youssef Hilali | Naoual Belouaggadia
Source: International Journal of Heat and Technology (article, 2024-02-29)
Field: Materials Science — Polymers and Plastics

Thermogravimetric Analysis of Rigid PVC and Animal-Origin Bio-Composite: Experimental Study and Comparative Analysis Polyvinyl chloride remains one of the most prevalent polymers in the industry, yet its substantial environmental impact, attributed to its fossil origin, prompts the exploration of innovative solutions.Composites, particularly bio-composites, emerge as promising alternatives to mitigate the ecological footprint of PVC while enhancing its characteristics.This study addresses this concern by presenting the development of a bio-composite comprising 90% PVC and 10% biological filler derived from bovine horn, renowned for its high keratin content.The primary objective was to create an innovative, environmentally friendly, and sustainable material.To rigorously assess the properties and thermal stability of this bio-composite, a comparative thermogravimetric analysis was conducted against virgin PVC.The results reveal the superior thermal stability of the biocomposite compared to virgin PVC, particularly beyond 280℃.This enhancement is attributed to the substantial presence of keratin in the biological filler, constituting nearly 90% of the horn biomass.Notably, the observed mass loss in the bio-composite is lower than that of virgin PVC at temperatures exceeding 280℃.This research underscores the potential of bio-composites, specifically those incorporating bovine horn-derived filler, as promising alternatives to mitigate the ecological footprint of PVC while concurrently improving its thermomechanical characteristics.The innovative material developed in this study holds promise for sustainable applications in various industries, aligning with the growing demand for environmentally conscious alternatives. Thermogravimetric analysis ; Composite number ; Materials science ; Composite material ; Structural engineering ; Engineering ; Chemical engineering Polymer Science and PVC ; Natural Fiber Reinforced Composites
Authors: Xiaowei Zhao | Yanjun Lü | Ruibo Chen | Xinliang Yang | Yongfang Zhang | Jianxiong Kang
Source: Journal of Applied Physics (article, 2024-02-13)
Field: Materials Science — Materials Chemistry

The deposition properties of tetrahedral amorphous carbon coatings deposited on piston ring: Molecular dynamics simulation The tetrahedral amorphous carbon (ta-C) coatings are deposited on piston rings to improve the tribological property of the piston ring-cylinder liner system of the internal combustion engines. The deposition parameters are optimized by molecular dynamics simulation to reduce the cost of coatings’ fabrication. The ta-C coatings with higher sp3 fraction, lower friction coefficient, and superior anti-wear properties are achieved by optimizing the incident energy and substrate temperature of carbon atoms. The second nearest-neighbor modified embedded-atom method potential and Tersoff potential are used to describe the interatomic interactions. The effects of the incident energy of the carbon atoms and substrate temperature on the deposition properties of the ta-C coatings are discussed. The numerical results show that the ta-C coatings with high sp3 fraction, high density, and good interface mixing are obtained, and the deposition properties of the ta-C coatings are improved. Materials science ; Amorphous carbon ; Molecular dynamics ; Deposition (geology) ; Carbon fibers ; Piston (optics) ; Amorphous solid ; Substrate (aquarium) ; Tribology ; Composite material ; Atom (system on chip) ; Crystallography ; Computational chemistry ; Optics ; Chemistry Diamond and Carbon-based Materials Research ; Metal and Thin Film Mechanics ; Lubricants and Their Additives
Authors: N Iqbal | Drew O. Brittin | Praveen J. Daluwathumullagamage | Md Shahabuddin Alam | Ishani M. Senanayake | Abdulbasit Tobi Gafar | Zahid Siraj | Anthony F. Petrilla | Margaret Pugh | Brockton Tonazzi | Sudarshan Ragunathan | Megan Poorman | Laura Sacolick | Thomas Theis | Matthew S. Rosen | Eduard Y. Chekmenev | Boyd M. Goodson
Source: Analytical Chemistry (article, 2024-06-10)
Field: Chemistry — Spectroscopy

Toward Next-Generation Molecular Imaging with a Clinical Low-Field (0.064 T) Point-of-Care MRI Scanner Low-field (LF) MRI promises soft-tissue imaging without the expensive, immobile magnets of clinical scanners but generally suffers from limited detection sensitivity and contrast. The sensitivity boost provided by hyperpolarization can thus be highly synergistic with LF MRI. Initial efforts to integrate a continuous-bubbling SABRE (signal amplification by reversible exchange) hyperpolarization setup with a portable, point-of-care 64 mT clinical MRI scanner are reported. Results from <sup>1</sup>H SABRE MRI of pyrazine and nicotinamide are compared with those of benchtop NMR spectroscopy. Comparison with MRI signals from samples with known H<sub>2</sub>O/D<sub>2</sub>O ratios allowed quantification of the SABRE enhancements of imaged samples with various substrate concentrations (down to 3 mM). Respective limits of detection and quantification of 3.3 and 10.1 mM were determined with pyrazine <sup>1</sup>H polarization (<i>P</i><sub>H</sub>) enhancements of ∼1900 (<i>P</i><sub>H</sub> ∼0.04%), supporting ongoing and envisioned efforts to realize SABRE-enabled MRI-based molecular imaging. Scanner ; Hyperpolarization (physics) ; Chemistry ; Point of care ; Magnetic resonance imaging ; Clinical imaging ; Nuclear magnetic resonance ; Sensitivity (control systems) ; Biomedical engineering ; Radiology ; Optics ; Physics ; Nuclear magnetic resonance spectroscopy ; Pathology ; Electronic engineering ; Medicine Advanced NMR Techniques and Applications ; Advanced MRI Techniques and Applications ; Atomic and Subatomic Physics Research
Authors: Siamak Rahbari | Hamid Tavakolipour | Ahmad Kalbasi‐Ashtari
Source: Heliyon (article, 2024-02-01)
Field: Materials Science — Biomaterials

Application of electro-spraying technique and mathematical modelling for nanoencapsulation of curcumin Electro-spraying Process (ESP) was used to coat extracted curcumin (CUR) with milk protein isolate (MPI) at equal concentration. The variables were applied voltage (AV), pumps flow rate ratio (PFRR) for coating (CUR with MPI), travelling distance (TD for coating and dehydration), ESE and MPI concentrations. They changed respectively from 7.5 to 27.5 kV, 2-10 times, and 5-25 cm, and 1.5-3.5% (w/w). When the MPI concentration, TD, PFRR, and AV of ESE reached respectively to 2.56 %, 16.64 cm, 6.77 times, and 19.06 kV; the resulting nanoparticle diameter and encapsulation efficiency of CUR coated (with MPI) became 232 nm (minimum) and 80.7% (maximum) values. The scanning electron microscopy (SEM) and Fourier-transform infrared spectroscopy (FTIR) analysis confirmed that the produced nanoparticles were bead-free, homogeneous, smooth surfaces, and >50% uniformity. While the nanoparticles of CUR had >70% heat resistance (up to 10 min at 120 °C against degradation), it had more than 100% antioxidant capacity in aqueous solution than its free form (because of its appropriate and intact coating). In-vitro studies showed that the nano encapsulated particles released >80% of CUR into the intestinal tract without significant release in simulated gastric fluid. Fourier transform infrared spectroscopy ; Scanning electron microscope ; Nanoparticle ; Coating ; Curcumin ; Aqueous solution ; Materials science ; Analytical Chemistry (journal) ; Volumetric flow rate ; Nuclear chemistry ; Chemistry ; Chemical engineering ; Chromatography ; Nanotechnology ; Composite material ; Organic chemistry Electrospun Nanofibers in Biomedical Applications ; Microencapsulation and Drying Processes ; Electrohydrodynamics and Fluid Dynamics
Authors: Konrad Mrozowski | Aleksandra Smejda-Krzewicka
Source: Materials (article, 2024-12-22)
Field: Materials Science — Biomaterials

Silanization of Starch and Its Effect on Cross-Linking and Mechanical, Dynamic, Hydrophobic, and Aging Properties of Polymeric Compositions Containing Natural Rubber In recent years, the search for more sustainable fillers for elastomeric composites than silica and carbon black has been underway. In this work, silanized starch was used as an innovative filler for elastomeric composites. Corn starch was chemically modified by silanization (with n-octadecyltrimethoxysilane) via a condensation reaction to produce a hydrophobic starch. Starch/natural rubber composites were prepared by mixing the modified starch with elastomer. The morphology, hydrophobicity, and chemical structure of starch after and before modification were studied. The results showed that starch after silanization becomes hydrophobic (θ<sub>w</sub> = 117.3°) with a smaller particle size. In addition, FT-IR spectrum analysis confirmed the attachment of silane groups to the starch. The modified starch dispersed better in the natural rubber matrix and obtained a more homogeneous morphology. The composite achieved the best dynamic (ΔG' = 203.8 kPa) and mechanical properties (TS<sub>b</sub> = 11.4 MPa) for compositions with 15 phr of modified starch. In addition, the incorporation of silanized starch improved the hydrophobicity of the composite (θ<sub>w</sub> = 117.8°). The higher starch content allowed the composites to achieve a higher degree of cross-linking, resulting in better resistance to swelling in organic solvents. This improvement is due to enhanced elastomer-filler interactions and reduced spaces that prevent solvent penetration into the material's depths. The improved mechanical properties and good dynamic properties, as well as improved hydrophobicity, were mainly due to improved interfacial interactions between rubber and starch. This study highlights the potential and new approach of silane-modified starch as a sustainable filler, demonstrating its ability to enhance the mechanical, dynamic, and hydrophobic properties of elastomeric composites while supporting greener material solutions for the rubber industry. Silanization ; Starch ; Materials science ; Natural rubber ; Elastomer ; Carbon black ; Composite material ; Silane ; Composite number ; Filler (materials) ; Modified starch ; Chemical engineering ; Organic chemistry ; Chemistry biodegradable polymer synthesis and properties ; Polymer Nanocomposites and Properties ; Nanocomposite Films for Food Packaging
Authors: Fatima T. Sabri | Manaf A. Mahammed
Source: Science Journal of University of Zakho (article, 2024-01-16)
Field: Materials Science — Biomaterials

INVESTIGATION OF THE IMPACT OF DIFFERENT PARAMETERS ON THE MORPHOLOGY OF ELECTROSPUN POLYURETHANE NANOFIBERS In this research, nonwoven nanofiber mats were prepared using the electrospinning method for the solution of polyurethane polymer dissolved in acetic acid. Effects of solution concentration, solution flow rate, as well as high voltage on the morphonology and wettability of the prepared nanofibers were studied. Nanofiber morphology was investigated through the analysis of scanning electron microscopy (SEM) micrographs using ImageJ software, while the wettability of the nanofiber mat surfaces was studied through the measurement of the contact angle. Results revealed that when the concentration of the solution was changed from 8wt% to 12wt%, the average nanofiber diameter showed a significant increase from 0.326 µm to 0.380 µm, while the contact angle increased from 39 degrees to 79 degrees. Results also showed that when the applied high voltage was changed from 10 KV to 25 KV, the average nanofiber diameter decreased and then increased within the range of 0.380 to 0.497 µm and that the contact angle was increased from 81 degrees to 108 degrees showing an obvious switching from hydrophilic towards hydrophobic surface. When the syringe pump flow rate was changed from 0.012 ml/min to 0.02 ml/min, morphology measurements showed that the average nanofiber diameter showed a significant increase from 0.351 µm to 0.456 µm, and the surface contact angle was also increased from 43 degrees to 98 degrees. Finally, the results of Fourier Transform Infrared Spectroscopy (FTIR) and X-ray diffraction analysis (XRD) tests showed that the electrospun polyurethane polymer material used in this work was not changed during the electrospinning process. Nanofiber ; Contact angle ; Materials science ; Electrospinning ; Polyurethane ; Scanning electron microscope ; Wetting ; Fourier transform infrared spectroscopy ; Composite material ; Morphology (biology) ; Polymer ; Chemical engineering ; Polymer chemistry Electrospun Nanofibers in Biomedical Applications ; Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials
Authors: Kevin De Ras | Joris Thybaut | Kevin M. Van Geem
Source: Energy & Fuels (article, 2024-06-24)
Field: Chemistry — Organic Chemistry

Estimating Thermodynamic Properties of Oxymethylene-Ether-like Species Using Group Additivity Developing detailed kinetic models for pyrolysis and combustion requires the availability of accurate thermodynamic properties. As it is time-consuming to perform quantum chemical calculations for all species in a kinetic model, one often relies on fast estimation methods, such as group additivity theory. Oxymethylene ethers are a high-potential class of oxygenated e-fuels for which detailed kinetic models for pyrolysis and combustion are still lacking. The available group additivity schemes in the literature do not provide accurate thermodynamic properties for oxymethylene-ether-like species. Therefore, a new group additivity scheme with 24 molecular groups is developed based on a quantum chemical data set with 121 species at the CBS-QB3 level of theory. These species contain a variety of oxygenated functionalities, such as ether, hydroxyl, carbonyl, and carboxyl groups. The group additivity scheme enables the estimation of the standard enthalpy of formation and standard entropy at 298 K, in addition to standard heat capacities over the temperature range of 300–3000 K. For a test set of 20 species, the estimated enthalpies of formation at 298 K have a mean absolute deviation (MAD) of 3.1 kJ mol–1 compared to the quantum chemically determined values. Similarly, the MAD values amount to 7.3 and 5.2 J mol–1 K–1 for the entropy at 298 K and heat capacity at 300 K, respectively. Due to the inability to accurately describe the impact of intramolecular interactions, chemical accuracy for the entropy and heat capacities, defined as an error of 4 J mol–1 K–1, cannot be reached. For another test set of 10 species, the discrepancy between experimentally determined and group additivity-estimated enthalpies of formation reaches chemical accuracy with an MAD of 2.5 kJ mol–1. The developed group additivity scheme outperforms the other ones available in the literature. Additive function ; Group (periodic table) ; Ether ; Chemistry ; Thermodynamics ; Stereochemistry ; Computational chemistry ; Organic chemistry ; Mathematics ; Physics Chemical Thermodynamics and Molecular Structure ; Phase Equilibria and Thermodynamics ; Thermal and Kinetic Analysis
Authors: Nathaniel M. Bingham | James S. Wright | Simone Mathias | David Douce | Patrick Sears
Source: Rapid Communications in Mass Spectrometry (article, 2024-01-22)
Field: Chemistry — Spectroscopy

Atmospheric solids analysis probe mass spectrometry: An easy bolt‐on for the synthetic undergraduate teaching laboratory ASAP-MS provided spectra that both complement and enhance intended learning outcomes in existing organic chemistry experiments, showing its versatility as a bolt-on technique. Moving forward, ASAP-MS will be integrated into the University of Surrey's undergraduate teaching laboratory. Mass spectrometry ; Fragmentation (computing) ; Analytical Chemistry (journal) ; Mass spectrum ; Chemistry ; Computer science ; Chromatography Mass Spectrometry Techniques and Applications ; Analytical Chemistry and Chromatography ; Pesticide Residue Analysis and Safety