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    STUDIA CHEMIA - Issue no. 1 / 2009  
         
  Article:   MOLECULAR DYNAMICS SIMULATION OF THE HEAT TRANSFER BY NATURAL CONVECTION.

Authors:  SOARE GHEORGHE. 		 
       
         
  Abstract:   The heat transfer by natural convection between a surface of Cu (001) and water was studied with molecular dynamics simulation. A temperature gradient in a metal wall generates an electric charges gradient. On the cold face of the wall there are more electrons, as a result of the Thomson effect. On metal surface there are defects (dislocations, steps, terraces, kinks) and the electrons are not uniformly distributed. On the high defects there are more electrons than on the deep defects. From energetically point of view the metal surface is inhomogeneous. The molecules of the liquid are adsorbed on the metal surface and a small fraction of the molecular orbital overlaps on the orbital of the metal. The overlap allows the phonon exchange process between the adsorbed liquid molecules and the metal atoms. The proposed model takes into account both the process of metal surface reconstruction and the process of molecular cluster formation in liquid. The high defects are active centres which generate the movement of the liquid clusters over the metal surface. The results of the simulations show that the combination of these processes can gives a consistent prediction of the heat transfer coefficient by natural convection.

Keywords: convection, heat transfer, modelling, molecular scale 		 
         
     
         
         
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