2007-12-12
11:15 at HCI J 498

Atomistic and Mesoscale Modeling with MAP

Andreas Bick

Scienomics

This presentation will illustrate how to use MAPS as an integrated modeling environment to do atomistic and mesoscale simulations on a variety of systems. Atomistic simulations will be presented using the LAMMPS and FHMixing plugins, and results from these calculations are then used as input parameters for Dissipative Particle Dynamics simulations. The systems presented will include Phospholipids, Nafion membranes, Carbon Natotube / polymer mixtures and a mixture of inorganic compounds. Phase behavior, surface tension, diffusion of particles and density profiles of the components will be discussed and a demonstration of MAPS will follow the presentation. There will also be time for informal discussions with individuals after the meeting by appointment.