Article citationsMore>>

Kavathekar, R.S., Dev, P., English, N.J. and MacElroy, J.M.D. (2011) Molecular dynamics study of water in contact with the TiO2 rutile-110, 100, 101, 001 and anatase-101, 001 surface. Molecular Physics, 109, 1649- 1656. doi:10.1080/00268976.2011.582051

has been cited by the following article:

• TITLE: The diffusion and concentration effects of formamide on a TiO2 surface in the presence of a water solvent

  AUTHORS: Ermuhammad Dushanov, Kholmirzo Kholmurodov, Kenji Yasuoka

  KEYWORDS: Molecular Dynamics Simulations; Formamide Molecule; Water Solvent; Diffusion Coefficient; Anatase Surface; RDF Graphs

  JOURNAL NAME: Natural Science, Vol.4 No.5, May 18, 2012

  ABSTRACT: The formamide-titanium oxide interaction mechanism is a research target of great importance for understanding the elementary events of the origin of life: the synthesis of nucleoside bases and formation of biological molecules needed for life. Titanium oxide (TiO2) can act as a strongly adsorbing surface or a catalytic material. In the present study, a comparative molecular dynamics analysis performed to clarify the adsorbing and diffusion properties of liquid formamide on a TiO2 surface in the presence of water molecules. The structural features of the formamide concentration effect (the accumulation of molecules) on a TiO2 surface in the presence and absence of water solvent are cleared up. Modification of the formamide diffusion abilities mediated by a water solvent is observed to correlate with the formamide-water concentration distribution on the surface.