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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 37: Poster Session 2

CPP 37.11: Poster

Mittwoch, 2. April 2014, 15:00–19:00, P3

Specific Interactions In A Coarse Grained Hard Sphere Model — •Benno Werlich¹, Mark Taylor², and Wolfgang Paul¹ — ¹Institut für Physik, Martin-Luther University Halle-Wittenberg, Halle(Saale), Germany — ²Department of Physics, Hiram College, Ohio, USA

We use an off-lattice hard-sphere coarse grained model with a square well (sw) potential for studying structure formation of homopolymer chains. Starting with tangent spheres, shortening of the bond length introduces stiffness. Due to this bond length reduction the spatial structure changed from crystalline to helical-like structures within the lower energy range of the density of states (DOS). We introduce a further interaction where predefined pairs interact via an additional sw potential. This allows the chain to reach lower energy states and leads to a stabilization of additional structures which will be shown in the analysis of thermodynamic functions. For an improved performance for estimating the DOS, the Stochastic Approximation Monte Carlo method is paired with a consecutive Umbrella Sampling.