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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 12: Modeling and Simulation of Soft Matter II

CPP 12.1: Hauptvortrag

Montag, 27. März 2023, 15:00–15:30, MER 02

Adaptive Resolution Simulations: Past, Present and Open (Boundaries) Future — Luis A. Baptista, Mauricio Sevilla, Kurt Kremer, and •Robinson Cortes-Huerto — Max-Planck-Institut für Polymerforschung, Mainz, Deutschland

Soft-matter systems challenge computational methods because interactions spanning a wide range of lengths and time scales require a multiscale approach capable of describing open systems and non-equilibrium conditions. Nonetheless, a high-resolution method is often only necessary to describe a relatively small portion of the system, embedded in a less detailed environment or even a particle reservoir. In this context, the adaptive resolution simulation (AdResS) method provides a seamless interpolation between high- and low-resolution descriptions: both concurrently present within the simulation box in a thermodynamically consistent framework.

In this talk, we introduce the AdResS method and present a few applications as a multiscale simulation protocol. By reducing the complexity of the low-resolution model and describing it as an ideal gas, it is practically possible to control the chemical potential of the system. In this context, we show extensions of AdResS as an efficient method to compute chemical potentials and solvation free energies in complex molecular systems. We also discuss its recent development into an open-boundary method to perform grand canonical and non-equilibrium molecular dynamics simulations. Finally, we examine possible extensions and challenges of developing the method into an open adaptive QM/MM approach.