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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

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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.

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Acknowledgments

This research is supported by funds from NSF (EAR—0842555) award. Computational support was provided by the Research Computation and Cyber infrastructure group at The Pennsylvania State University.

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Authors and Affiliations

  1. Department of Mechanical and Nuclear Engineering, The Pennsylvania State University, University Park, Pennsylvania, 16802, USA

    Sung-Yup Kim & Adri C.T. van Duin

  2. Department of Geosciences and the Earth & Environmental Systems Institute, The Pennsylvania State University, University Park, Pennsylvania, 16802, USA

    James D. Kubicki

Authors
  1. Sung-Yup Kim
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  2. Adri C.T. van Duin
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Correspondence to Sung-Yup Kim.

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Appendix

Supplementary materials can be viewed in this issue of the Journal of Materials Research by visiting u]http://journals.cambridge.org/jmr.

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Kim, SY., van Duin, A.C. & Kubicki, J.D. Molecular dynamics simulations of the interactions between TiO2 nanoparticles and water with Na+ and Cl−, methanol, and formic acid using a reactive force field. Journal of Materials Research 28, 513–520 (2013). https://doi.org/10.1557/jmr.2012.367

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