0000000000843217
AUTHOR
Florian Müller-plathe
Molecular structure and multi-body potential of mean force in silica-polystyrene nanocomposites
We perform a systematic application of the hybrid particle-field molecular dynamics technique [Milano et al, J. Chem. Phys. 2009, 130, 214106] to study interfacial properties and potential of mean force (PMF) for separating nanoparticles (NPs) in a melt. Specifically, we consider Silica NPs bare or grafted with Polystyrene chains, aiming to shed light on the interactions among free and grafted chains affecting the dispersion of NPs in the nanocomposite. The proposed hybrid models show good performances in catching the local structure of the chains, and in particular their density profiles, documenting the existence of the "wet-brush-to-dry-brush" transition. By using these models, the PMF b…
Bridging the Gap Between Atomistic and Coarse-Grained Models of Polymers: Status and Perspectives
Recent developments that increase the time and distance scales accessible in the simulations of specific polymers are reviewed. Several different techniques are similar in that they replace a model expressed in fully atomistic detail with a coarse-grained model of the same polymer, atomistic → coarse-grained (and beyond!), thereby increasing the time and distance scales accessible within the expenditure of reasonable computational resources. The bridge represented by the right-pointing arrow can be constructed via different procedures, which are reviewed here. The review also considers the status of methods which reverse this arrow, atomistic ← coarse-grained. This “reverse-mapping” recover…