What is it about?
Macromolecular modeling on an atom-by-atom basis is not reasonable for modeling their behavior on the level of real-life applications. One work-around is to coarsen the model from atoms to groups of atoms, so-called bead models. But the defining characteristic of polymers are chains. Here we investigate how to generate more meaningful ways of lumping atoms.
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Why is it important?
Bead models are not systematic or black box in their choice of subsuming atoms in groups. The proposed models are inherently hierarchical enabling much higher levels of systematic coarsening. There is a strong coupling of spatial scales and time scales, which can be leveraged to improve accessible time scales greatly as well as extending the accessible spatial scale.
Perspectives
Bead models have long relied on the intuition of experts and a smattering of comparisons of coarsening performance. At its heart, bead models linearly transform the degrees of freedom (DoFs) with a concurrent reduction of DoFs. Our work generalizes this approach so that atoms aren't solely represented by a single coarse DoF. Furthermore, the derivation of the linear transform is derived from the physical model inherent to the bonding topology. Hence, the expert intuition has been replaced with a certifiable procedure. Additionally, the derivation of DoFs is hierarchical in nature and allows for the concurrent simulation of coarse and fine DoFs if and where needed. We show how to build hierarchies efficiently generally and specifically for homopolymers.
Dr Berend C Rinderspacher
US ARL
Read the Original
This page is a summary of: Theory of wavelet-based coarse-graining hierarchies for molecular dynamics, July 2017, American Physical Society (APS),
DOI: 10.1103/physreve.96.013301.
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