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DY: Fachverband Dynamik und Statistische Physik

DY 6: Poster Session I

DY 6.3: Poster

Montag, 22. März 2010, 16:00–18:00, Poster B2

From an atomistic to a path integral representation of molecules in adaptive simulation — •Adolfo Poma and Luigi Delle Site — Max Planck Institute for Polymer Research, Ackermannweg 10, D - 55128 Mainz , Germany

We present a method to carry out an adaptive representation from a classical to a quantum description of molecules. This method captures the delocalization of particles from its quantum contribution, which mainly affects the static properties in liquids. This approach is tested on a model system of tetrahedral molecules. A coarse grained (CG) procedure was used to reduce the number of degrees of freedom from a path integral representation (QM) to one effective CG site. Our method maintains the thermodynamic equilibrium among the two description allowing the change of representation on the fly. Our studies will address the possibility of studying the process of bond breaking in soft matter systems.