Paper Citing NAMD - Abstract
Uttarwar, Rohan G.; Potoff, Jeffrey; Huang, Yinlun
Study on Interfacial Interaction between Polymer and Nanoparticle in a Nanocoating Matrix: A MARTINI Coarse-Graining Method
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 52:73-82, JAN 9 2013
The interface between the polymer and nanoparticle (NP) plays a key role in the introduction of superior properties and new functionalities into nanocoatings. Computationally, the interfacial phenomena can be studied effectively through molecular modeling and simulation. In this paper, the MARTINI force field is used to investigate the behavior of the poly(methyl methacrylate) (PMMA) resin in the presence of hydrophilic NPs. Parameters for the coarse-grained PMMA model were optimized to reproduce conformational structures and liquid densities obtained using the CHARMM general all-atom force field. Model-based simulation produced melt densities and radii of gyration for the polymer that are in good agreement with those predicted by all-atom simulations over a temperature range of 200-500 K Simulations were performed to evaluate the effect of the NP concentration, size, and polydispersity on the behavior of the polymer matrix. It is shown that the presence of NPs leads to elongation of the polymer chains as the radius of gyration is increased, and the incorporation of smaller sized NPs increases the density of polymer beads at the interface. Nanocoating models with changing polydispersity of the polymer melt are investigated to determine the effect on the polymer chain conformation and density of polymer beads.
