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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 16: Poster: Colloids and Complex Liquids

CPP 16.13: Poster

Dienstag, 27. März 2012, 18:15–20:45, Poster A

Elastic Properties of nematic phase - DFT and simulations of hard spherocylinders — •Ellen Fischermeier, René Wittmann, and Klaus Mecke — Theoretische Physik, Friedrich-Alexander-Universität Erlangen-Nürnberg, Staudtstraße 7, 91058 Erlangen, Germany

A fluid of hard spherocylinders is an ideal model system to study liquid crystals and to test density functional theories. Here we show results of a recent fundamental measure theory (FMT) generalized to arbitrarily shaped hard bodies [1]. This functional provides analytic expressions for the isotropic and nematic free energy as well as the Frank elastic coefficients of the nematic phase. However there is one free parameter in the functional which has to be adapted empirically. Therefore we carried out molecular dynamics simulations with a highly flexible and massively parallel rigid body framework [2]. The obtained numerical data is compared to the analytic results and we present the findings of both methods.

[1] H. Hansen-Goos and K. Mecke, Phys. Rev. Lett. 102, 018302 (2009)

[2] Klaus Iglberger and Ulrich Rüde, Computer Science - Research and Development 23, 159 (2009)