Structural and diffusion properties of formamide/water mixture interacting with TiO2 surface

• We examined the molecular dynamics of formamide–water solution on a TiO2 surface.
• The structural and diffusion properties of the system were investigated.
• The formamide–water–TiO2 interactions have been studied at 250–400 K.
• The diffusion coefficient measurements show excellent agreement with experiment.
• The RDF correlations with the self-diffusion coefficients are also illustrated.

The photoreaction and adsorption properties on surfaces, thermal decomposition, chemical transformation, and other properties of the formamide molecule are widely used to understand the origins of the formation of biological molecules (nucleosides, amino acids, DNA, monolayers, etc.) needed for life. The titanium oxide (TiO2) surface can act both as a template on which the accumulation of adsorbed molecules like formamide occurs through the concentration effect, and as a catalytic material that lowers the activation energy needed for the formation of intermediate products. In this paper, a formamide–water solution interacting with TiO2 (anatase) surface is simulated using the molecular dynamics method. The structural, diffusion and density properties of formamide–water mixture on TiO2 are established for a wide temperature range from T = 250 K up to T = 400 K.

Figure optionsDownload as PowerPoint slide