MD Simulation for Considering of Zero-valent Iron/Starch Nanoparticles Effect on Pollutant Removal

In this study, the efficacy of zero-valent iron nanostructure modified by starch for removal of nitratewas investigated. Effect of zero-valent iron/starch nanoparticle in the presence of Thiobacillusdenitrificans for removal of nitrate was simulated via material studio software. Thermodynamicprinciples and proper equations were used via molecular dynamic (MD) simulation. The results ofsoftware predictions were demonstrated by radial distribution function (RDF), density, potentialenergy and temperature graphs. According to the graphs, the simultaneous in the presence of zerovalentiron/starch nanoparticle and Thiobacillus denitrificans increase the removal efficiency ofnitrate reached 91% and in the absence of nanoparticle was 44.44%.

Keywords:

Nitrate , MD , Thiobacillus denitrificans , Zero-valent iron/starch nanoparticle , Thermodynamic , Molecular dynamic