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

被引：28

作者：

Mofradnia, Soheil Rezazadeh ^{[1
]}

Ashouri, Reihaneh ^{[2
]}

Tavakoli, Zahra ^{[3
]}

Shahmoradi, Fereshteh ^{[1
]}

Rashedi, Hamid ^{[4
]}

Yazdian, Fatemeh ^{[3
]}

Tavakoli, Javad ^{[5
]}

机构：

[1] Islamic Azad Univ, Fac Engn, Dept Chem Engn, North Tehran Branch, Tehran, Iran

[2] Islamic Azad Univ, Fac Environm & Energy, Dept Environm, Sci & Res Branch, Tehran, Iran

[3] Univ Tehran, Dept Life Sci Engn, Fac New Sci & Technol, Tehran, Iran

[4] Univ Tehran, Sch Chem Engn, Coll Engn, Tehran, Iran

[5] UoE, Dept Environm Engn, Coll Environm, Karaj, Iran

来源：

INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES | 2019年 / 121卷

关键词：

Nitrate; MD; Thiobacillus dinitrificans; Zero-valent iron/starch nanoparticle; Thermodynamic; WASTE-WATER; MOLECULAR-DYNAMICS; ESCHERICHIA-COLI; IRON; REDUCTION; KINETICS; SIZE;

D O I：

10.1016/j.ijbiomac.2018.09.183

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

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 dinitnficans 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 44.94%. (C) 2018 Elsevier B.V. All rights reserved.

引用

页码：727 / 733

页数：7

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