Investigations on Forming Ether Coated Iron Nanoparticle Materials by First-Principle Calculations and Molecular Dynamic Simulations

Investigations on Forming Ether Coated Iron Nanoparticle Materials by First-Principle Calculations and Molecular Dynamic Simulations

The mechanism of coating effects between ether molecules and iron (Fe) nanoparticles was generally estimated using first-principle calculations and molecular dynamic (MD) simulations coupling with Fe (110) crystal layers and sphere models. In the present work, the optimized adsorption site and its e...

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Bibliographic Details
Main Authors:	Junlei Sun, Shixuan Hui, Pingan Liu, Ruochen Sun, Mengjun Wang
Format:	Article
Language:	English
Published:	MDPI AG 2019-06-01
Series:	Coatings
Subjects:	coating iron nanoparticles molecular dynamic simulations ether first-principle calculations
Online Access:	https://www.mdpi.com/2079-6412/9/6/395

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