Experimental and computational studies of the interactions between carbon nanotubes and ionic liquids used for detection of acetaminophen

Michele A. Salvador,Camila P. Sousa,Cleiton Maciel,Rayane N. Gomes,Simone Morais,Pedro de Lima-Neto,Maurício D. Coutinho-Neto,Adriana N. Correia,Paula Homem-de-Mello

Sensors and Actuators B: Chemical（2018）

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摘要

•Interaction between sensor models and paracetamol (ACOP) were investigated.•There is an optimal concentration of ionic liquid (IL) for ACOP detection.•Moderate amounts of IL modulate ACOP/ACOP+ adsorptionin a cooperative effect.•IL facilitate charge transfer from ACOP to the nanotube.

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关键词

Paracetamol,1-Butyl-3-methylimidazolium hexafluorophosphate,MWCNTs,Density Functional Theory,Molecular dynamics,Monte Carlo

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