A soft-core spherocylinder model for coarse-grained simulations of self-assembling system

Condensed Matter lunchtime seminar

A soft-core spherocylinder model for coarse-grained simulations of self-assembling system

  • Event time: 1:00pm
  • Event date: 7th December 2009
  • Speaker: Juho Lintuvuori (Formerly School of Physics & Astronomy, University of Edinburgh)
  • Location: Room 2511,

Event details

Time scales associated with self-assembly of complex molecular materials posses a large challenge for molecular simulations. We have developed a new anisotropic soft-core coarse-grained potential, based on the spherocylinder model, which allow us to study molecular self-assembly in complex architectures. It has been verified for single site systems as well as for a more complex multi-site models. Here I present results of a coarse grained simulation study of the effects of chiral medium on flexible achiral dopant molecules. Results here show a preferential selection of conformations of similar chirality to the solvent. Time permitting, I also demonstrate that the new coarse-grained potential can be combined with the recently developed advanced simulation technique of Statistical Temperature Molecular Dynamics (STMD) [Kim et al. PRL 2006]. The latter uses the relation between statistical temperature and density of states; effectively combining multicanonical molecular dynamics with Wang-Landau sampling by dynamic update of the statistical temperature estimate. This can be used as a way of sampling a temperature window efficiently to identify different mesophases; and also of providing free energies and entropies, which are difficult to obtain by conventional simulation methodologies.} }

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This is a weekly series of informal talks given primarily by members of the soft condensed matter and statistical mechanics groups, but is also open to members of other groups and external visitors. The aim of the series is to promote discussion and learning of various topics at a level suitable to the broad background of the group. Everyone is welcome to attend..

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