Triboelectric nanogenerators (TENGs) are crucial for applications such as smart sensors and bio-electronics. In the current work, we aimed for improved performance of TENGs with incorporation of BaTiOpowder, which is known for its strong ferroelectric properties, combining it with epoxy resin to improve the flexibility of our devices. We observed that our TENGs can operate for over 24 000 cycles with no degradation of function.
View Article and Find Full Text PDFPolyethylene terephthalate (PET) is one of the most common polymers used in industries. However, its accumulation in the environment is a health risk to humans and animals. Polyethylene vanillate (PEV) is a bio-based material with topological, mechanical, and thermal properties similar to PET, allowing it to be used as a PET replacement or blending material.
View Article and Find Full Text PDFPolyethylene vanillic (PEV), a bio-based material, has mechanical and thermal properties similar to polyethylene terephthalate (PET), the most common polymer used in industries. The present study aimed to investigate and compare their structural dynamics and physical data using a computational approach. The simple model of a single-chain polymer containing 100 repeating units was performed by all-atom molecular dynamics (MD) simulations with refined OPLS-AA force field parameters.
View Article and Find Full Text PDFThe paper shows, by molecular simulations, that a CNT (9,9) carbon nanotube allows very efficient separation of nitrogen oxides (NO ) from N, that has in good approximation properties of the complete air mixture. Gibbs ensemble Monte Carlo simulations are used to describe the adsorption. The permanent chemical reaction between NO and NO, which occurs simultaneously to adsorption, is treated by the reactive Monte Carlo simulation.
View Article and Find Full Text PDFA high selectivity of NO over N (simulating air) is found in silico when studying the adsorption of the ternary mixture NO/NO/N on the metal-organic framework MIL-127(Fe) by molecular simulations under consideration of the recombination reaction NO ↔ 2NO. The number of N atoms in nitrogen oxides NO and that in N is used to define a selectivity of the combined adsorption and chemical recombination that can reach values of about 1000.
View Article and Find Full Text PDFAndrographis paniculata has been employed as a folklore remedy. Andrographolide (Andro), 14-deoxy-11,12-didehydroandrographolide (DHA), andrographiside (AS), and neoandrographolide (Neo), are major diterpenoids isolated from this plant. In the present study, influence of the four diterpenoids on CYP1A1 mRNA expression was investigated in primary cultured mouse hepatocytes.
View Article and Find Full Text PDFAiming at understanding the molecular properties of the encapsulation of the anticancer drug gemcitabine in the single-walled carbon nanotube (SWCNT), molecular dynamics (MD) simulations were applied to the two scenarios; that of gemcitabine filling inside the SWCNT, and that of the drug in the free state. Inside the SWCNT, the cytosine ring of gemcitabine was found to form a π-π stacking conformation with the SWCNT surface, and this movement is not along the centerline of the tube from one end to the other of the tube where the distance from the center of gravity of the molecule to the surface is 4.7 Å.
View Article and Find Full Text PDFThe permeation of methane molecules through the silicalite-1 surfaces with and without silanol groups has been studied by nonequilibrium molecular dynamics computer simulations. A newly fitted intermolecular potential between the methane molecules and the silanol is used. A control volume provides a nearly stationary gas phase close to the membrane.
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