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SUMMARY:Atomistic molecular dynamics simulations of cyanobiphenyls: A test
  bench for liquid crystal theories - Muccioli\, L (Universit di Bologna)
DTSTART:20130320T145000Z
DTEND:20130320T154000Z
UID:TALK44023@talks.cam.ac.uk
CONTACT:Mustapha Amrani
DESCRIPTION:The recent increase in computer speed has determined unprecede
 nted possibilities of modelling physical and chemical processes in silico.
  This is most true for liquid crystals\, as the large system sizes and lon
 g time scales necessary for reliable predictions of their self-assembly ar
 e now becoming affordable\, and where atomistic molecular dynamics simulat
 ions have proved that an accurate but classical description of intermolecu
 lar forces is adequate for obtaining a quantitative agreement with experim
 ents for nematics and discotics. In this context\, in Bologna we developed
  a force field for n-alkyl cyanobiphenyls (nCBs)able to reproduce their ex
 perimental phase transition temperatures within a few degrees. The choice 
 of nCBs as prototypical liquid crystal systems opens the way to an informa
 tive cross comparison between experiments\, simulations\, and theory. In f
 act\, the abundance of experimental studies provides a rich database of al
 most any possible physical property\, which serves as a stringent test for
  simulation predictions\, and is able to reveal weaknesses and strengths o
 f the microscopic model. Once the model has been validated\, simulations c
 an be considered superior to theoretical predictions\, because they rely o
 n a much lower number of assumptions. It becomes then possible to revisit 
 and validate existing and maybe even very successful theories\, not only o
 n the basis of their predictions (comparison with the experiment) but also
  on their physical foundations (comparison with simulation s). This presen
 tation will cover all the stages of this virtuous exercise\, including: th
 e derivation of the force field\; II) the calculation of macroscopic obser
 vables III) the comparison with mean field descriptions for the nematic an
 d smectic phases\; IV) new attempts of addressing continuum theories for l
 iquid crystal alignment. To conclude\, a personal perspective of where the
 ory could help the simulation and of future applications will be given. \n
LOCATION:Seminar Room 1\, Newton Institute
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