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Yong, C.W. (2010) DL Field—A force ?eld and model development tool for DL POLY. In: Blake, R., Ed., CSE Frontiers, STFCs Computational Science and Engineering Department, 38-40.

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• 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.