Berlin 2012 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 29: Crystallisation, Nucleation and Self assembly

CPP 29.6: Talk

Wednesday, March 28, 2012, 17:00–17:15, C 243

Self-assembly of amphiphilic Janus particles — •Gerald Rosenthal and Sabine H. L. Klapp — TU Berlin, Institut für Theoretische Physik, Hardenbergstr. 36 , D-10623 BERLIN, Germany

We apply molecular dynamics simulations (MDS) to investigate the structure formation of amphiphilic Janus particles in the volume phase. The Janus particles are modeled as (soft) spheres composed of a hydrophilic and hydrophobic part. Their orientation is described as a vector representing an internal degree of freedom. This model was first proposed by Somoza et al. [1]. In our study we focus on pair correlation functions, cluster characterisation and mean square displacement. We find clusters of various sizes depending on density and temperature. The cluster size distribution shows a narrower peak for higher densities at clusters of size 13, in these icosahedra particles are aligned in closed packing and therefore the number of bondings is maximised. For lower densities a variety of smaller clusters coexists. Further we calculated the aggregation temperature as function of density. In addition to this unconfined system we will compare our newest MDS results in confined geometry with our former classical density functional theory study [2], where we focused on the surface-induced ordering phenomena of such Janus particles.

[1] A. M. Somoza, E. Chacón, L. Mederos and P. Tarazona, J. Phys.: Condens. Matter 7, 5753 (1995)
[2] G. Rosenthal and S. H. L. Klapp, JCP, 134, 154707 (2011)