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Molecular dynamics simulations of the interactions between TiO2 nanoparticles and water with Na+ and Cl−, methanol, and formic acid using a reactive force field

Published online by Cambridge University Press:  29 November 2012

Sung-Yup Kim ,
Adri C.T. van Duin  and
James D. Kubicki
Sung-Yup Kim*
Affiliation:
Department of Mechanical and Nuclear Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802
Adri C.T. van Duin
Affiliation:
Department of Mechanical and Nuclear Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802
James D. Kubicki
Affiliation:
Department of Geosciences and the Earth & Environmental Systems Institute, The Pennsylvania State University, University Park, Pennsylvania 16802
*
a)Address all correspondence to this author. e-mail: sxk424@psu.edu
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Abstract

Simulations of TiO2(both rutile and anatase) nanoparticles with water, methanol, and formic acid were conducted using a ReaxFF reactive force field to investigate the characteristic behavior of reactivity to these organic solvents. The force field was validated by comparing water dissociative adsorption percentage and bond length between Na and O with density functional theory (DFT) and experimental results. In the simulations, 1-nm rutile and anatase nanoparticles with water, methanol, and formic acid were used, respectively. The numbers of attached hydroxyl with time and nanoparticles distortion levels are presented. We found that the rutile nanoparticle is more reactive than the anatase nanoparticle and that formic acid distorts nanoparticles more than water and methanol.

Type
Articles
Information
Journal of Materials Research , Volume 28 , Issue 3: Focus Issue: Titanium Dioxide Nanomaterials , 14 February 2013 , pp. 513 - 520
Copyright
Copyright © Materials Research Society 2012

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References

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