A MD Simulation and Analysis for Aggregation Behaviors of Nanoscale Zero-Valent Iron Particles in Water via MS
Joint Authors
Zhao, Ying
Liu, Dongmei
Tang, Huan
Lu, Jing
Cui, Fuyi
Source
Issue
Vol. 2014, Issue 2014 (31 Dec. 2014), pp.1-13, 13 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2014-08-27
Country of Publication
Egypt
No. of Pages
13
Main Subjects
Medicine
Information Technology and Computer Science
Abstract EN
With the development of nanotechnology, more nanomaterials will enter into water environment system.
Studying the existing form of nanomaterials in water environment will help people benefit from the correct use of them and to reduce the harm to human caused by them for some nanomaterials can bring polluting effect.
Aggregation is a main behavior for nanoparticle in water environment.
NZVI are used widely in many fields resulting in more NZVI in water environment.
Molecular dynamics simulations and Materials Studio software are used to investigate the microaggregation behaviors of NZVI particles.
Two scenes are involved: (1) particle size of NZVI in each simulation system is the same, but initial distance of two NZVI particles is different; (2) initial distance of two NZVI particles in each simulation system is the same, but particle size of NZVI is different.
Atomistic trajectory, NP activity, total energy, and adsorption of H2O are analyzed with MS.
The method provides new quantitative insight into the structure, energy, and dynamics of the aggregation behaviors of NZVI particles in water.
It is necessary to understand microchange of NPs in water because it can provide theoretical research that is used to reduce polluting effect of NPs on water environment.
American Psychological Association (APA)
Zhao, Ying& Liu, Dongmei& Tang, Huan& Lu, Jing& Cui, Fuyi. 2014. A MD Simulation and Analysis for Aggregation Behaviors of Nanoscale Zero-Valent Iron Particles in Water via MS. The Scientific World Journal،Vol. 2014, no. 2014, pp.1-13.
https://search.emarefa.net/detail/BIM-1050984
Modern Language Association (MLA)
Zhao, Ying…[et al.]. A MD Simulation and Analysis for Aggregation Behaviors of Nanoscale Zero-Valent Iron Particles in Water via MS. The Scientific World Journal No. 2014 (2014), pp.1-13.
https://search.emarefa.net/detail/BIM-1050984
American Medical Association (AMA)
Zhao, Ying& Liu, Dongmei& Tang, Huan& Lu, Jing& Cui, Fuyi. A MD Simulation and Analysis for Aggregation Behaviors of Nanoscale Zero-Valent Iron Particles in Water via MS. The Scientific World Journal. 2014. Vol. 2014, no. 2014, pp.1-13.
https://search.emarefa.net/detail/BIM-1050984
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1050984