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Full-Text Articles in Physical Sciences and Mathematics
Molecular Dynamics Simulations Of Adsorption Of Long Pyrene-Peg Chains On A Thin Carbon Nanotube, Peli̇n Deni̇z Akkuş, Ayşe Özge Kürkçüoğlu Levi̇tas
Molecular Dynamics Simulations Of Adsorption Of Long Pyrene-Peg Chains On A Thin Carbon Nanotube, Peli̇n Deni̇z Akkuş, Ayşe Özge Kürkçüoğlu Levi̇tas
Turkish Journal of Chemistry
Carbon nanotubes have emerged as highly promising theranostic agents due to their unique structural/physical features, high surface area, and high drug-loading capacity. The high cytotoxicity of carbon nanotubes can be eliminated by noncovalent coating using hydrophilic polymers. We investigated the adsorption of long pyrene functionalized polyethylene glycol (PEG) chains, PEG$_{2000}$ and PEG$_{5000}$, on a single-walled carbon nanotube (SWNT) from a crowded solution. Full-atom molecular dynamics simulations in explicit water were used to mimic the experimental conditions of noncovalent PEGylation with a stoichiometry of one SWNT to ten pyrene-PEG. Although the diffusional behavior of the pyrene molecules still attached to the …
Ann-Assisted Forecasting Of Adsorption Efficiency To Remove Heavy Metals, Magdi Buaisha, Şazi̇ye Balku, Şeni̇z Özalp Yaman
Ann-Assisted Forecasting Of Adsorption Efficiency To Remove Heavy Metals, Magdi Buaisha, Şazi̇ye Balku, Şeni̇z Özalp Yaman
Turkish Journal of Chemistry
In wastewater treatment, scientific and practical models utilizing numerical computational techniques such as artificial neural networks (ANNs) can significantly help to improve the process as a whole through adsorption systems. In the modeling of the adsorption efficiency for heavy metals from wastewater, some kinetic models have been used such as pseudo first-order and second-order. The present work develops an ANN model to forecast the adsorption efficiency of heavy metals such as zinc, nickel, and copper by extracting experimental data from three case studies. To do this, we apply trial-and-error to find the most ideal ANN settings, the efficiency of which …