Regensburg 2004 – scientific programme

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CPP: Chemische Physik und Polymerphysik

CPP 15: POSTER: Polymers and Biomaterials

CPP 15.48: Poster

Tuesday, March 9, 2004, 17:00–19:00, B

Complete phase diagram of a polymer chain from Monte Carlo Simulations. — •Federica Rampf, Wolfgang Paul, and Kurt Binder — Institut für Physik, Johannes Gutenberg-Universität, 55099 Mainz, Germany

The collapse transition of polymer chains was studied for a long time, inspired by the protein or DNA folding problems. Only recently it has become possible to study the liquid-solid transition of the collapsed globule through advanced Monte Carlo techniques. Here we study a single polymer chain using the bond fluctuation lattice model for which we have developed a fast and efficient simulation program, incorporating pivot and slithering snake moves in addition to the normal random hopping moves. A hierarchical search algorithm is employed to check the excluded volume interaction and interacting neighbors. We use a random walk algorithm in energy space to obtain an estimate of the density of states in a wide energy range. From the density of states we determine thermodynamic quantities such as free energy and specific heat capacity as a function of temperature. From this we can identify the coil-globule transition as well as the liquid-solid transition of the collapsed globule.