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CATEGORIES:Electronic Structure Discussion Group
SUMMARY:Linking the continuous and the discrete -- couplin
g molecular dynamics to continuum fluid mechanics
- Edward Smith (Imperial College)
DTSTART;TZID=Europe/London:20131016T110000
DTEND;TZID=Europe/London:20131016T114000
UID:TALK47722AThttp://talks.cam.ac.uk
URL:http://talks.cam.ac.uk/talk/index/47722
DESCRIPTION:Multi-scale simulations are becoming increasingly
more important in the field of computational model
ling. There has been considerable progress in deve
loping coupled models which include both quantum m
echanical atomistic simulations and classical mole
cular dynamics (using empirical inter-atomic poten
tials). However\, many real world problems require
the resolution of lengths and\ntimescales far bey
ond the largest possible quantum/molecular dynamic
s simulation. Therefore\, a further level of coar
se graining is often required\,\nlinking the molec
ular system to a continuum based model in order to
capture the effects of the surrounding environmen
t.\n\nThis continuum-discrete-quantum coupling app
roach has been successfully employed already and c
an be seen (for example) in the modelling of crack
tip propagation in solids. The aim of this talk i
s to introduce some of the\nchallenges and develop
ments in continuum-molecular coupling for the case
of computational fluid dynamics. This presents a
number of additional challenges\ndue to the time e
volution of the fluid and the differences in refer
ence frame between the descriptions. A mathematica
l operator framework is introduced to\nexpress bot
h systems in an equivalent manner\, building on th
e statistical mechanical framework of Irving and K
irkwood (1950). The use of Hamilton's principle fo
r coupling is also discussed and the required tech
niques are outlined for the computational implemen
tation of coupled simulation on multi-core archite
ctures. The talk will conclude with a discussion o
f this work as part of the long term aim to develo
p multi-scale simulation tools. The aim is to acc
urately model fluid solid interactions at the nano
-scale while resolving length scales of engineerin
g importance.
LOCATION:TCM Seminar Room\, Cavendish Laboratory
CONTACT:Dr. Mike Towler
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