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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 45: Colloids and Complex Liquids II

CPP 45.2: Vortrag

Donnerstag, 14. März 2013, 15:30–15:45, H40

New particle-to-mesh scheme for modeling high-molecular weight dense polymer systems — •Guojie Zhang¹, Kostas Ch. Daoulas^1,2, and Kurt Kremer¹ — ¹Max-Planck-Institut für Polymerforschung, Ackermannweg 10, 55128 Mainz, Germany — ²Innovation Lab GmbH, Speyerer Straße 4, 69115 Heidelberg, Germany

We consider a recently proposed model of high-molecular weight polymeric systems representing the molecules by chains of soft spheres with fluctuating size. Within this description, we develop a grid-based Monte Carlo method for efficient modeling of polymer melts. The soft spheres represent Gaussian density distributions of segments of underlying microscopic sub-chains. The coordinates and the radii of the spheres are defined in continuum space and simple bonded potentials keep the chain connectivity. The non-bonded interactions are defined via a discretized functional of the local density, obtained by mapping the density clouds of the spheres onto a grid, without requiring a neighbor list. The accuracy of the method is verified by comparing the results of the grid-based simulations with data obtained from a standard potential-based description. In contrast to most lattice-based descriptions, the approach allows for simulations in the isothermal-isobaric ensemble. Subsequently, the perspectives of the new scheme for creating equilibrated configurations of long polymer melts with microscopic level of detail are discussed. For this purpose, we introduce a hierarchical strategy increasing gradually the resolution of the model.