A Theoretical Study of the Size Effect of Carbon Nanotubes on the Removal of Water Chemical Contaminants

Abstract

The issue of contamination is considered one of the most important and acute issues of human civilization in today's world. In the new decade, humans are facing the problem of clearing natural resources and the environment, including climate. Among the sources of water contaminants are chemical compounds that enter the water naturally through various methods and as a result of human activity. A group of water chemical contaminants is pesticides and herbicides which are widely used in agricultural consumptions. Carbon nanotubes are one of the ways to clean contaminated water, given that carbon nanotubes are in a wide level, they can be very effective in dealing with contaminants, on the other hand, carbon nanotubes can be used as clearing at the site of contamination. In this paper, six chemical contaminants of water including atrazine, simazine, benzoate, ethylbenzene, chloronaphthalene, xylene, have been placed in the vicinity of carbon nanotubes. Adsorption effect has been investigated through parameters such as composition stability, system volume, molecule level and toxicity criterion, polarity level using simulation methods in specialized software, by resizing the carbon nanotubes and finally the most important factor in resizing carbon nanotubes has been introduced.