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

Soheil Rezazadeh Mofradnia; Reihaneh Ashouri; Zahra Tavakoli; Fereshteh Shahmoradi; Hamid Rashedi; Fatemeh Yazdian; Javad Tavakoli

doi:10.1016/j.ijbiomac.2018.09.183

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

Int J Biol Macromol. 2019 Jan:121:727-733. doi: 10.1016/j.ijbiomac.2018.09.183. Epub 2018 Oct 4.

Authors

Soheil Rezazadeh Mofradnia¹, Reihaneh Ashouri², Zahra Tavakoli³, Fereshteh Shahmoradi¹, Hamid Rashedi⁴, Fatemeh Yazdian⁵, Javad Tavakoli⁶

Affiliations

¹ Department of Chemical Engineering, Faculty of Engineering, North Tehran Branch, Islamic Azad University, Tehran, Iran.
² Department of Environment, Faculty of Environment and Energy, Science and Research Branch, Islamic Azad University, Tehran, Iran.
³ Department of Life Science Engineering, Faculty of New Science & Technology, University of Tehran, Tehran, Iran.
⁴ School of Chemical Engineering, College of Engineering, University of Tehran, Tehran, Iran. Electronic address: hrashedi@ut.ac.ir.
⁵ Department of Life Science Engineering, Faculty of New Science & Technology, University of Tehran, Tehran, Iran. Electronic address: yazdian@ut.ac.ir.
⁶ Department of Environmental Engineering, College of Environment, UoE, Karaj, Iran.

PMID: 30292587
DOI: 10.1016/j.ijbiomac.2018.09.183

Abstract

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%.

Keywords: MD; Nitrate; Thermodynamic; Thiobacillus dinitrificans; Zero-valent iron/starch nanoparticle.

MeSH terms

Iron / chemistry*
Molecular Conformation
Molecular Dynamics Simulation*
Nanoparticles / chemistry*
Nitrates / chemistry*
Nitrates / isolation & purification*
Starch / chemistry*

Substances

Nitrates
Starch
Iron