A computer-based approach for modeling of removal of CD2+ ion from industrial wastewater with polyacrylamide coated rice husk ash

Rice makes up %22 of cultivated area and this high production rate makes it an important waste problem. To find a solution to this problem many studies were conducted and a lot of usage area of rice husk emerged. One important usage area of rice husk is using to get rid of heavy metals and textile dyes in the industrial wastewater via adsorption process. The use of rice husks for removal of heavy metal would be a good solution for rice husk storage problems, and it is an economical way for removing heavy metals from industrial wastewater than the other methods. In this study, a computer-based approach is proposed to optimize binding mechanism of Cd2+ ion to polyacrylamide coated rice husk by using geometry optimization and absorption simulation methods. Binding mechanism of Cd2+ ion to adsorbent prepared from rice husk explained and modeled by doing the geometry optimizations for determining the most stable structure by Gauss View® 5.0 software. The adsorption energies of these optimized structures were calculated by using the Material Studio® 6.1 software. Results showed that rice husks can be used as an adsorbent instead of expensive materials such as active carbon. This result indicates that adsorption capacity of rice husk is increasing with polymer treatment. As a conclusion, a computer-based approach was developed by using the obtained results of experimental methods in different studies in literature. It is said that the proposed approach is more quickly and less costly, when compared with experimental methods