Russian Journal of Physical Chemistry A, June, 2014, Vol.88(6), p.951(8)
Byline: O. V. Artoshina (1,2), M. Yu. Vorob'eva (2), E. B. Dushanov (1), Kh. T. Kholmurodov (1,2) Keywords: molecular dynamics simulation; formamide molecule; hydrocyanic acid solution; formamide aqueous solution; catalytic surface; titanium dioxide Abstract: The behavior of water--formamide and hydrocyanic acid--formamide solutions on an anatase surface have been studied using molecular dynamics (MD) simulation method. The interaction activation energies have been estimated for the temperature range from 250 up to 400 K. The diffusion coefficients and structural radial distribution functions have been calculated for the formamide, water and hydrocyanic acid on an anatase surface. The calculated activation energies of the water--formamide--anatase and hydrocyanic acid--formamide--anatase systems were analyzed and compared. A comparative analysis of the systems under investigation was performed and a possible correlation between the obtained MD results and the molecular mechanism involving the formamide's interaction with dioxide titan adsorbing surface were discussed. Author Affiliation: (1) Joint Institute for Nuclear Research, Dubna, Moscow oblast, 141980, Russia (2) Dubna International University, Dubna, Moscow oblast, 141980, Russia Article History: Registration Date: 13/05/2014 Received Date: 10/08/2013 Online Date: 14/05/2014 Article note: Original Russian Text [c] O.V. Artoshina, M.Yu. Vorob'eva, E.B. Dushanov, Kh.T. Kholmurodov, 2014, published in Zhurnal Fizicheskoi Khimii, 2014, Vol. 88, No. 6, pp. 983--990. The article was translated by the authors.
Activation Energy -- Chemical Properties