Coarse-Grained Molecular Dynamics Simulation of Polymer Diffusion in a Nanofludic Staircase

F.R. Phelan Jr.
National Institute of Standards and Technology, US

Keywords: coarse-graining, polymers, nanofludics, MGI, multi-scale modeling

Summary:

Coarse-grained molecular dynamics (MD) is an important tool for studying the behavior of polymeric materials from single chain to polymer melt dynamics. The utility of the method depends a great deal upon ability to accurately and rapidly parameterize the model in a manner comparative to atomistic simulations. This is an active area of research for us, and fundamental to Materials Genome Initiative (MGI) efforts for polymeric materials. We illustrate the process by using coarse-grained MD to study the diffusion of a polymer chain in a nanofluidic staircase, a device which consists of a collection of nanoslits of increasing depth arranged in step-like fashion in a fluidic channel. We highlight here the parameterization process, the sensitivity of the results to accurate parameterization, and discuss the development of a general and scalable parameterization process for polymeric materials.