Prof. dr. Kurt Kremer, Adaptive Resolution Simulations for Soft Matter: Applications and New Developments
Povzetek:
Adaptive Resolution Simulations for Soft Matter: Applications and New Developments
Prof. dr. Kurt Kremer, Max Planck Institute for Polymer Research, Mainz, Germany
The relation between atomistic structure, architecture, molecular weightand material properties is of basic concern of modern soft matterscience. A typical additional focus is on surface interface aspects orthe relation between structure and function in nanoscopic molecularassemblies. Here computer simulations on different levels of resolutionplay an increasingly important role. To progress further adaptiveschemes are being developed, which allow for a free exchange ofparticles (atoms, molecules) between the different levels of resolution. The extension to open systems MD (grand canonical MD) as well as recent Hamiltonian based molecular dynamics and Monte Carlo adaptive resolution methods will be explained. Typical examples include the solvation of polymers in mixed solvents, first approaches to connect particle based simulations to continuum as well as classical quantum adaptive resolution simulations.
A general review on the first part can be found in M. Praprotnik et al. Ann. Rev. Phys. Chem. 59, 545 (2008) and recent advances in S. Fritsch et al. Phys. Rev. Lett. 108, 170602 (2012), R. Potestio et al. Phys. Rev. Lett. 110, 108301 (2013), Phys. Rev. Lett. 111, 060601 (2013), D. Mukherji, and K. Kremer Macrom. 46, 9158 (2013).
