DIFFUSION OF NH2NO2 ON Al (111) SURFACE: MOLECULAR DYNAMICS STUDY

Suqin Zhou, Denghao Li, Wei Zhou, Xuehai Ju () and Dingyun Jiang
Additional contact information
Suqin Zhou: Faculty of Chemical Engineering, Huaiyin Institute of Technology, Huai’an 223003, P. R. China†Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Phyics, China Academy of Engineering Physics, Mianyang 621900, P. R. China
Denghao Li: Faculty of Chemical Engineering, Huaiyin Institute of Technology, Huai’an 223003, P. R. China
Wei Zhou: Faculty of Chemical Engineering, Huaiyin Institute of Technology, Huai’an 223003, P. R. China
Xuehai Ju: #x2021;School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, P. R. China
Dingyun Jiang: Faculty of Chemical Engineering, Huaiyin Institute of Technology, Huai’an 223003, P. R. China

Surface Review and Letters (SRL), 2016, vol. 23, issue 06, 1-9

Abstract: The diffusion of NH2NO2 molecules on the Al (111) surface has been investigated by the molecular dynamics (MD) method. The influence of temperature and pressure on their diffusion was studied. The binding energies decrease obviously with the temperature increasing because non-bonding interaction between Al atoms and NH2NO2 molecules weakens. As the temperature increases, the value of the first peak for radial distribution function (RDF) of Al–N and Al–O bond decreases. Diffusion rates increase with temperature increasing whereas they first decrease, then increase with pressure increasing below 450K. The diffusion activation energy of NH2NO2 molecules on the Al surface is among 13.8–18.1kJ⋅mol−1 at the pressure from 0GPa to 10.0GPa, which indicates that NH2NO2 molecules diffuse easily on the Al surface and the influence of pressure on diffusion of NH2NO2 molecules on the Al surface is small. At the low temperature (i.e. below 300K), the NH2NO2 molecules are mainly adsorbed on the Al surface by intramolecular and intermolecular interactions, while NH2NO2 molecules diffuse on the Al surface and surface Al atoms deviate a little from their original position above the moderate temperature (i.e. above 350K). These results indicate that the influence of temperature on the diffusion of NH2NO2 molecules on the Al surface is large whereas the influence of pressure on the diffusion is relatively small.

Keywords: Molecular dynamics; diffusion; NH2NO2; Al surface (search for similar items in EconPapers)
Date: 2016
References: View complete reference list from CitEc
Citations:

Downloads: (external link)
http://www.worldscientific.com/doi/abs/10.1142/S0218625X16500487
Access to full text is restricted to subscribers

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:wsi:srlxxx:v:23:y:2016:i:06:n:s0218625x16500487

Ordering information: This journal article can be ordered from

DOI: 10.1142/S0218625X16500487

Access Statistics for this article

Surface Review and Letters (SRL) is currently edited by S Y Tong

More articles in Surface Review and Letters (SRL) from World Scientific Publishing Co. Pte. Ltd.
Bibliographic data for series maintained by Tai Tone Lim ().