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

Ermuhammad Dushanov, Kholmirzo Kholmurodov, Kenji Yasuoka

Department of Mechanical Engineering, Keio University, Yokohama, Japan.
Laboratory of Radiation Biology, Joint Institute for Nuclear Research, Dubna, Russia;.

DOI: 10.4236/ns.2012.45044                

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.

Keywords

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

Conflicts of Interest

The authors declare no conflicts of interest.

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