Effect of zero-valent iron/starch nanoparticle on nitrate removal using MD simulation

• Published in: International journal of biological macromolecules Vol. 121; pp. 727 - 733
• Main Authors: Mofradnia, Soheil Rezazadeh, Ashouri, Reihaneh, Tavakoli, Zahra, Shahmoradi, Fereshteh, Rashedi, Hamid, Yazdian, Fatemeh, Tavakoli, Javad
• Format: Journal Article
• Language: English
• Published: Netherlands Elsevier B.V 01.01.2019
• Subjects: computer software; equations; graphs; iron; Iron - chemistry; Molecular Conformation; Molecular Dynamics Simulation; nanoparticles; Nanoparticles - chemistry; Nitrate; nitrates; Nitrates - chemistry; Nitrates - isolation & purification; potential energy; prediction; starch; Starch - chemistry; temperature; Thermodynamic; thermodynamics; Thiobacillus; Thiobacillus dinitrificans; Zero-valent iron/starch nanoparticle; Thiobacillus dinitrificans; Nitrate; Zero-valent iron/starch nanoparticle; MD; Thermodynamic
• ISSN: 0141-8130; 1879-0003; 1879-0003
• DOI: 10.1016/j.ijbiomac.2018.09.183

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