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SUMMARY:Linking the continuous and the discrete -- coupling molecular dyna
 mics to continuum fluid mechanics - Edward Smith (Imperial College)
DTSTART:20131016T100000Z
DTEND:20131016T104000Z
UID:TALK47722@talks.cam.ac.uk
CONTACT:Dr. Mike Towler
DESCRIPTION:Multi-scale simulations are becoming increasingly more importa
 nt in the field of computational modelling. There has been considerable pr
 ogress in developing coupled models which include both quantum mechanical 
 atomistic simulations and classical molecular dynamics (using empirical in
 ter-atomic potentials). However\, many real world problems require the res
 olution of lengths and\ntimescales far beyond the largest possible quantum
 /molecular dynamics simulation.  Therefore\, a further level of coarse gra
 ining is often required\,\nlinking the molecular system to a continuum bas
 ed model in order to capture the effects of the surrounding environment.\n
 \nThis continuum-discrete-quantum coupling approach has been successfully 
 employed already and can be seen (for example) in the modelling of crack t
 ip propagation in solids. The aim of this talk is to introduce some of the
 \nchallenges and developments in continuum-molecular coupling for the case
  of computational fluid dynamics. This presents a number of additional cha
 llenges\ndue to the time evolution of the fluid and the differences in ref
 erence frame between the descriptions. A mathematical operator framework i
 s introduced to\nexpress both systems in an equivalent manner\, building o
 n the statistical mechanical framework of Irving and Kirkwood (1950). The 
 use of Hamilton's principle for coupling is also discussed and the require
 d techniques are outlined for the computational implementation of coupled 
 simulation on multi-core architectures. The talk will conclude with a disc
 ussion of this work as part of the long term aim to develop multi-scale si
 mulation tools.  The aim is to accurately model fluid solid interactions a
 t the nano-scale while resolving length scales of engineering importance.
LOCATION:TCM Seminar Room\, Cavendish Laboratory
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