jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Nataphon Phupewkeaw | Pongdhorn Sae‐Oui | Chakrit Sirisinha‬
Source: Polymers (article, 2024-07-09)
Field: Materials Science — Polymers and Plastics

Optimizing Processing Parameters for NR/EBC Thermoplastic Vulcanizates: A Comprehensive Full Factorial Design of Experiments (DOE) Strategy This research explores the development of thermoplastic vulcanizate (TPV) blends derived from natural rubber (NR) and ethylene-butene copolymer (EBC) using a specific blend ratio and melt mixing technique. A comprehensive full factorial design of experiments (DOE) methodology is employed to optimize the processing parameters. TPVs are produced through dynamic vulcanization, combining rubber crosslinking and melt blending within a thermoplastic matrix under high temperatures and shear. The physico-mechanical properties of these TPVs are then analyzed. The objective is to enhance their mechanical performance by assessing the influence of blend ratio, mixing temperature, rotor speed, and mixing time on crucial properties, including tensile strength, elongation at break, compression set, tear strength, and hardness. Analysis of variance (ANOVA) identifies the optimal processing conditions that significantly improve material performance. Validation is achieved through atomic force microscopy (AFM), confirming the phase-separated structure and, thus, the success of dynamic vulcanization. Rubber process analyzer (RPA) and dynamic mechanical analyzer (DMA) assessments provide insights into the viscoelastic behavior and dynamic mechanical responses. Deconvolution analysis of temperature-dependent tan δ peaks reveals intricate microstructural interactions influencing the glass transition temperature (T<sub>g</sub>). The optimized TPVs exhibit enhanced stiffness and effective energy dissipation capabilities across a wide temperature range, making them suitable for applications demanding thermal and mechanical load resistance. This study underscores the pivotal role of precise processing control in tailoring the properties of NR/EBC TPVs for specialized industrial uses. It highlights the indispensable contribution of the DOE methodology to TPV optimization, advancing material science and engineering, particularly for industries requiring robust and flexible materials. Materials science ; Thermoplastic ; Composite material ; Dynamic mechanical analysis ; Factorial experiment ; Ultimate tensile strength ; Vulcanization ; Natural rubber ; Design of experiments ; Fractional factorial design ; Compatibilization ; Tear resistance ; Polymer blend ; Polymer ; Copolymer ; Computer science Polymer Nanocomposites and Properties ; Polymer crystallization and properties ; Rheology and Fluid Dynamics Studies
Authors: Julien Borrel | Jérôme Waser
Source: Beilstein Journal of Organic Chemistry (article, 2024-04-03)
Field: Chemistry — Organic Chemistry

SOMOphilic alkyne vs radical-polar crossover approaches: The full story of the azido-alkynylation of alkenes We report the detailed background for the discovery and development of the synthesis of homopropargylic azides by the azido-alkynylation of alkenes. Initially, a strategy involving SOMOphilic alkynes was adopted, but only resulted in a 29% yield of the desired product. By switching to a radical-polar crossover approach and after optimization, a high yield (72%) of the homopropargylic azide was reached. Full insights are given about the factors that were essential for the success of the optimization process. Chemistry ; Yield (engineering) ; Crossover ; Alkyne ; Alkynylation ; Polar ; Combinatorial chemistry ; Azide ; Organic chemistry ; Computer science ; Artificial intelligence ; Catalysis Click Chemistry and Applications ; Catalytic C–H Functionalization Methods ; Radical Photochemical Reactions
Authors: Dong Xia | Qun Li | Jamie Mannering | Yi Qin | Heng Li | Yifei Xu | Ashiq Ahamed | Wenyu Zhou | Alexander N. Kulak | Peng Huang
Source: Small (article, 2024-08-08)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Electrothermally‐Driven Ultrafast Chemical Modulation of Multifunctional Nanocarbon Aerogels Ultrahigh-temperature Joule-heating of carbon nanostructures opens up unique opportunities for property enhancements and expanded applications. This study employs rapid electrical Joule-heating at ultrahigh temperatures (up to 3000 K within 60 s) to induce a transformation in nanocarbon aerogels, resulting in highly graphitic structures. These aerogels function as versatile platforms for synthesizing customizable metal oxide nanoparticles while significantly reducing carbon emissions compared to conventional furnace heating methods. The thermal conductivity of the aerogel, characterized by Umklapp scattering, can be precisely adjusted by tuning the heating temperature. Utilizing the aerogel's superhydrophobic properties enables its practical application in filtration systems for efficiently separating toxic halogenated solvents from water. The hierarchically porous aerogel, featuring a high surface area of 607 m<sup>2</sup> g<sup>-1</sup>, ensures the uniform distribution and spacing of embedded metal oxide nanoparticles, offering considerable advantages for catalytic applications. These findings demonstrate exceptional catalytic performance in oxidative desulfurization, achieving a 98.9% conversion of dibenzothiophene in the model fuel. These results are corroborated by theoretical calculations, surpassing many high-performance catalysts. This work highlights the pragmatic and highly efficient use of nanocarbon structures in nanoparticle synthesis under ultrahigh temperatures, with short heating durations. Its broad implications extend to the fields of electrochemistry, energy storage, and high-temperature sensing. Aerogel ; Materials science ; Nanoparticle ; Nanotechnology ; Catalysis ; Oxide ; Joule heating ; Dibenzothiophene ; Photothermal therapy ; Nanostructure ; Carbon fibers ; Chemical engineering ; Composite material ; Sulfur ; Organic chemistry ; Chemistry Supercapacitor Materials and Fabrication ; Nanomaterials for catalytic reactions ; Advanced Photocatalysis Techniques
Authors: Chang‐Uk Lee | Jianxun Cui | Hridyesh Tewani | Pavana Prabhakar | Andrew J. Boydston
Source: RSC Applied Polymers (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Creation of three-dimensional composite architectures <i>via</i> high-intensity focused ultrasound inside of foams Bicontinuous composites are formed by using high-intensity focused ultrasound to cure resins within open-cell foams. Different resin formulations are demonstrated and give rise to unique mechanical properties for the resulting composites. Materials science ; Composite material ; Composite number ; Intensity (physics) ; Ultrasound ; High-intensity focused ultrasound ; Optics ; Acoustics Ultrasound and Cavitation Phenomena ; 3D Printing in Biomedical Research ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Hadarou Sare | Dongmei Dong
Source: Energies (article, 2024-01-01)
Field: Materials Science — Polymers and Plastics

Electrochromic Polymers: From Electrodeposition to Hybrid Solid Devices This paper reports on the linear colorimetric and electrochromic (EC) characteristics of electrodeposited polyaniline (PANI) films. This paper also investigates the infrared EC properties of acid-doped PANI films. The electrochemical polymerization method was employed to create a porous and thin PANI film layer onto PET-ITO substrates. This layer was capped with WO3 film to create a gel electrolyte sandwich structure that demonstrates the compatibility of PANI films with cathodic WO3 films in full devices. The electrodeposition of the film was fabricated by applying different voltages and time, with the optimal film quality achieved with the 1.7 V voltage and a 20 min deposition period. The surface morphology, optical performance, electrochemical behavior, and molecular structure evolution are comprehensively studied in this work. The linear colorimetric behaviors and the corresponding significant changes in the structure in Raman spectra build direct strong quantitative relations in EC polymers. The well-defined oxidation and reduction peaks observed in the cyclic voltammetry indicate the ion-diffusion dominant process in the electrochromism of PANI. Significant transitions between the benzene and quinone phases in the Raman spectra are found in the bleached and colored states of polymers. This study enhances the understanding of PANI film structure and electrochemical and associated optical properties, providing more insights into the dual-function EC charge storage polymers and other energy-related functional materials. Electrochromism ; Materials science ; Polyaniline ; Cyclic voltammetry ; Raman spectroscopy ; Electrochromic devices ; Chemical engineering ; Polymer ; Electrochemistry ; Thin film ; Electrolyte ; Polymerization ; Conductive polymer ; Supporting electrolyte ; Electrode ; Nanotechnology ; Composite material ; Chemistry ; Physical chemistry ; Optics Conducting polymers and applications ; Transition Metal Oxide Nanomaterials ; Advanced Sensor and Energy Harvesting Materials
Authors: Dinh Duy Thanh | Bích Ngọc Nguyễn | Cécile Paques | Aurélie Christian | Stéphanie Herkenne | Ingrid Struman | Marc Müller
Source: Scientific Reports (article, 2024-12-05)
Field: Chemistry — Analytical Chemistry

The food dye Tartrazine disrupts vascular formation both in zebrafish larvae and in human primary endothelial cells Tartrazine (E102) is a controversial coloring agent whose potential impacts on human health are not fully understood. Our study reveals the vascular disrupting effects of tartrazine (TTZ) on developing zebrafish embryos in vivo and on human umbilical vein endothelial cells in vitro. The dye was shown to cause dose-dependent hemorrhages in zebrafish embryos. Analyzing transgenic zebrafish harboring fluorescent endothelial cells revealed that TTZ treatment disrupted cell organization into vessels in both the sub-intestinal vein and the brain area. Assays on human umbilical vein endothelial cells demonstrated that TTZ inhibited endothelial proliferation, tube formation, and migration in a dose-dependent manner. Taken together, our results indicate for the first time that TTZ can affect endothelial cell properties, possibly by disrupting Rho family GTPase pathways which control the cytoskeleton. Our finding provides a credible explanation for many reported human health impacts and offers prospective applications for biomedicine. Umbilical vein ; Zebrafish ; Tartrazine ; Cell biology ; In vivo ; Endothelial stem cell ; Human umbilical vein endothelial cell ; Biology ; In vitro ; Chemistry ; Biochemistry ; Biotechnology ; Gene Dye analysis and toxicity ; Retinal Development and Disorders ; melanin and skin pigmentation
Authors: Vandana Tiwari | Marcus Gallagher-Jones | Hyein Hwang | Hong-Guang Duan | Angus I. Kirkland | R. J. Dwayne Miller | Ajay Jha
Source: ACS Physical Chemistry Au (article, 2024-10-02)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Crystal Lattice-Induced Stress modulates Photoinduced Jahn–Teller Distortion Dynamics Efficient photoredox chemical transformations are essential to the development of novel, cost-effective, and environmentally friendly synthetic methodologies. The concept of the entatic state in bioinorganic catalysis proposes that a preorganized structural configuration can reduce the energy barriers associated with chemical reactions. This concept provides one of the guiding principles to enhance catalytic efficiency by maintaining high-energy conformations close to the reaction's transition state. Copper(I)-based photocatalysts, recognized for their low toxicity and highly negative oxidation potentials, are of particular interest in entasis studies. In this study, we explore the impact of entasis caused by stress induced by the surrounding lattice on the excited state dynamics of a prototypical copper(I)-based photocatalyst in a single crystal form. Using femtosecond broadband transient absorption spectroscopy, we show that triplet state formation from the entactic state is faster (∼3.9 ps) in crystals compared with solution (∼11.3 ps). The observed faster intersystem crossing in crystals hints toward the possible existence of distorted square planar geometry with higher spin-orbit coupling at the minima of the S<sub>1</sub> state. We further discuss the influence of entasis on vibrationally coherent photoinduced Jahn-Teller distortions. Our findings reveal the photophysical properties of the copper complex under lattice-induced stress, which can be extended to enhance the broader applicability of the entatic state concept in other transition metal systems. Understanding how environmental stress-induced geometric constraints within crystal lattices affect photochemical behavior opens avenues for designing more efficient photocatalytic systems based on transition metals, potentially enhancing their applicability to sustainable chemical synthesis. Jahn–Teller effect ; Distortion (music) ; Condensed matter physics ; Materials science ; Stress (linguistics) ; Crystal structure ; Lattice (music) ; Crystal (programming language) ; Physics ; Crystallography ; Chemistry ; Optoelectronics ; Quantum mechanics ; Computer science ; Ion Organic and Molecular Conductors Research ; Advanced Chemical Physics Studies ; Solid-state spectroscopy and crystallography
Authors: Eleftheria Agapaki | Emmanouil Κ. Charkiolakis | Gary S. Nichol | David Gracia | Marco Evangelisti | Euan K. Brechin
Source: Frontiers in Chemistry (article, 2024-10-31)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Magnetocaloric effect in a high-spin ferromagnetic molecular cluster The reaction of MnCl<sub>2</sub>·4H<sub>2</sub>O with HL ((1-methyl-1H-imidazol-2-yl)methanol) and pdH<sub>2</sub> (1, 3 propanediol) in a basic MeCN solution results in the formation of a mixed-valence [Mn<sub>20</sub>] cationic cluster and two [Mn<sup>II</sup>Cl<sub>4</sub>] counter anions. The metallic skeleton of the cluster describes two geometrically equivalent mixed-valent, linked [Mn<sup>III</sup> <sub>6</sub>Mn<sup>II</sup> <sub>4</sub>] supertetrahedra in which nearest-neighbor metal ions have a different oxidation state. Magnetic susceptibility, magnetization data and heat capacity measurements support evidence of predominant ferromagnetic correlations, leading to a <i>s</i> = 22 spin ground state for the [Mn<sup>III</sup> <sub>6</sub>Mn<sup>II</sup> <sub>4</sub>] supertetrahedra, which are pair-linked by a weak antiferromagnetic coupling. The properties are discussed in the context of the magnetocaloric effect and the potential application of this compound in cryogenic refrigeration. Magnetic refrigeration ; Ferromagnetism ; Cluster (spacecraft) ; Materials science ; Condensed matter physics ; Spin (aerodynamics) ; Physics ; Thermodynamics ; Magnetic field ; Magnetization ; Computer science Magnetism in coordination complexes ; Advanced Condensed Matter Physics ; Catalysis and Oxidation Reactions
Authors: Dong Zhang | Yuxuan Meng | Min Hao | Younan Xia
Source: Angewandte Chemie International Edition (article, 2024-11-29)
Field: Materials Science — Biomaterials

Nanocarriers Made of Natural Fatty Acids: Modulation of Their Release Profiles through Photo‐Crosslinking Natural fatty acids are attractive carrier materials for drug delivery, but their rapid dissolution and degradation in vivo calls for new strategies to enhance their stability. Here we report a simple and versatile method capable of photo-crosslinking carriers made of natural fatty acids for drug delivery under controlled release. By optimizing the crosslinking density, the nanoscale carriers show a high drug loading efficiency, together with a stable network structure for minimal degradation in a body fluid mimic. Fluorescence microscopy analysis also reveals the exceptional intracellular stability of the crosslinked network, resulting in negligible cytotoxicity toward A549 cells up to 24 h when loaded with a potent anticancer drug. We further extend this strategy to microscale carriers fabricated using electrospray. Upon photo-crosslinking, the carriers show a retarded release of nerve growth factor, resulting in slower neurite outgrowth from dorsal root ganglion. This work holds promise for addressing the efficacy and safety issues critical to nanomedicine and related applications. Nanocarriers ; Drug delivery ; Nanomedicine ; Microscale chemistry ; Drug carrier ; Biophysics ; Chemistry ; Materials science ; Cytotoxicity ; Nanotechnology ; Nanoparticle ; Biochemistry ; In vitro Electrospun Nanofibers in Biomedical Applications ; Electrohydrodynamics and Fluid Dynamics ; Pickering emulsions and particle stabilization
Authors: Panichiyil V. Navya | K Ganesan | Erik C. Neyts | Srinivasan Sampath
Source: Chemistry - A European Journal (article, 2024-05-15)
Field: Materials Science — Polymers and Plastics

Heterocycle‐ and Amine‐Free Electrochromic and Electrofluorochromic Molecules for Energy‐Saving See‐Through Smart Windows and Displays Electrochromic (EC) smart windows are an elegant alternative to dusty curtains, blinds, and traditional dimming devices. The EC energy storage smart windows and displays received remarkable attention in the optoelectronic industry as they hold promise for high energy efficiency, low power consumption, reversibility, and swift response to stimuli. However, achieving these properties remains challenging. Moreover, most EC molecules do not exhibit electrofluorochromism, which is highly essential for smart displays because its EC property can modulate the solar heat entering the building, and its electrofluorochromic (EFC) aspects can create lighting during the night. In this work, a structure-property relationship is utilized to develop new electrochromes that can store the injected charge, and these molecules indeed exhibit electrofluorochromism. The compounds are synthesized from tetrabenzofluorene with two aromatic acceptor units, and avoids the use of widely studied heterocycles and amine derivatives. The electrochromes switches from yellow to dark hue in solution, solid, and gel state. The compounds display exceptional electrochemical stability and reversibility in 1000 cycles and capacity retention of 93-100 % in 300 charging-discharging cycles. The proof-of-concept device fabrication of the self-dimming EC smart window presented here demonstrates that it can furnish visual comfort, modulate transmitted light and glare, and reduce energy usage. Electrochromism ; Computer science ; Materials science ; Amine gas treating ; Nanotechnology ; Optoelectronics ; Chemistry ; Electrode ; Organic chemistry Transition Metal Oxide Nanomaterials ; Polyoxometalates: Synthesis and Applications ; Conducting polymers and applications
Authors: Tao Li | Xinyu Tan | Weifeng Chen | Fatao Zhang | Xu Li | Shuangquan Liu | Wanjiang Jin | Ting Xiao | Lihua Jiang
Source: Coatings (article, 2024-04-08)
Field: Materials Science — Surfaces, Coatings and Films

Fabrication of a Porous Low Refractive Index Anti-Reflective Coating with High Transmittance by Using the Porogen of Laureth-5 Carboxylic Acid A porous anti-reflective coating (P-ARC) with average transmittance in the visible range of 97.9% was fabricated through the sol-gel method, followed by calcination at a relatively low temperature (220 °C) using the porogen of Laureth-5 carboxylic acid via a one-step approach. The results demonstrated the coating had an absolute value that was 7.5% higher than that of bare glass (92%). The prepared porous anti-reflective coating had a refractive index as low as 1.21. The coating remained undamaged during 3M tape stripping tests while maintaining excellent light transmittance. This work presents a film that has good thermal stability, chemical stability, and mechanical stability. Refractive index ; Transmittance ; Coating ; Fabrication ; Porosity ; Materials science ; Anti-reflective coating ; High-refractive-index polymer ; Chemical engineering ; Optics ; Nanotechnology ; Composite material ; Optoelectronics ; Physics ; Engineering ; Medicine Optical Coatings and Gratings ; Photopolymerization techniques and applications ; Surface Modification and Superhydrophobicity
Authors: Faiz Rasool | Gang Wu | Iqra Shafiq | Shehla Kousar | Saba Abid | Norah Alhokbany | Ke Chen
Source: ACS Omega (article, 2024-01-07)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Heterocyclic Donor Moiety Effect on Optical Nonlinearity Behavior of Chrysene-Based Chromophores with Push–Pull Configuration <i>via</i> the Quantum Chemical Approach Organic-based nonlinear optical (NLO) materials may be used in many optical-electronic systems and other next-generation defense technologies. With the importance of NLO materials, a series of push-pull architecture (D-π-A) derivatives (<b>DTMD2</b>-<b>DTMD6</b>) were devised from <b>DTMR1</b> through structural alteration of different efficient donor heterocyclic groups. Density functional theory-based computations were executed at the MPW1PW91/6-31G(d,p) level to explore the NLO behavior of the derivatives. To investigate the optoelectronic behavior of the said compounds, various analyses like the frontier molecular orbital (FMO), global reactivity parameters, density of state (DOS), absorption spectra (UV-vis), natural bond orbital, and transition density matrix (TDM) were performed. The derivatives have a smaller band gap (2.156-1.492 eV) and a larger bathochromic shift (λ<sub>max</sub> = 692.838-969.605 nm) as compared to the reference chromophore (Δ<i>E</i> = 2.306 eV and λ<sub>max</sub> = 677.949 nm). FMO analysis revealed substantial charge conduction out of the donor toward the acceptor via a spacer that was also shown by TDM and DOS analyses. All derivatives showed promising NLO results, with the maximum amplitude of linear polarizability ⟨α⟩ and first (β<sub>total</sub>) and second (γ<sub>total</sub>) hyperpolarizabilities over their reference chromophore. <b>DTMD2</b> contained the highest β<sub>total</sub> (7.220 × 10<sup>-27</sup> esu) and γ<sub>total</sub> (1.720 × 10<sup>-31</sup> esu) values corresponding with the reduced band gap (1.492 eV), representing potential futures for a large NLO amplitude. This structural modification through the use of various donors has played a significant part in achieving promising NLO behavior in the modified compounds. Chromophore ; Density functional theory ; Chemistry ; Bathochromic shift ; Molecular orbital ; Polarizability ; Hyperpolarizability ; Time-dependent density functional theory ; Moiety ; Band gap ; Computational chemistry ; Photochemistry ; Materials science ; Optoelectronics ; Molecule ; Stereochemistry ; Organic chemistry ; Physics ; Optics Nonlinear Optical Materials Research ; Nonlinear Optical Materials Studies ; Chemical synthesis and pharmacological studies