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Ab initio statistical mechanics of surface adsorption and desorption. I. H2O on MgO ,,001... at low coverage
 

Summary: Ab initio statistical mechanics of surface adsorption and desorption.
I. H2O on MgO ,,001... at low coverage
D. Alfè
London Centre for Nanotechnology, University College London, Gordon Street, London WC1H 0AH,
United Kingdom; Department of Physics and Astronomy, University College London, Gower Street,
London WC1E 6BT, United Kingdom; and Department of Earth Sciences, University College London,
Gower Street, London WC1E 6BT, United Kingdom
M. J. Gillan
London Centre for Nanotechnology, University College London, Gordon Street, London WC1H 0AH,
United Kingdom and Department of Physics and Astronomy, University College London, Gower Street,
London WC1E 6BT, United Kingdom
Received 5 June 2007; accepted 23 July 2007; published online 19 September 2007
We present a general computational scheme based on molecular dynamics MD simulation for
calculating the chemical potential of adsorbed molecules in thermal equilibrium on the surface of a
material. The scheme is based on the calculation of the mean force in MD simulations in which the
height of a chosen molecule above the surface is constrained and subsequent integration of the mean
force to obtain the potential of mean force and hence the chemical potential. The scheme is valid at
any coverage and temperature, so that in principle it allows the calculation of the chemical potential
as a function of coverage and temperature. It avoids all statistical mechanical approximations,
except for the use of classical statistical mechanics for the nuclei, and assumes nothing in advance

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London

 

Collections: Physics; Geosciences