Graph-Based Approach to Systematic Molecular Coarse-Graining

Systematic coarse-graining of nanoparticle interactions in molecular dynamics simulation.

A recently developed multiscale coarse-graining procedure [Izvekov, S.; Voth, G. A. J. Phys. Chem. B 2005, 109, 2469] is extended to derive coarse-grained models for nanoparticles. The methodology is applied to C(60) and to carbonaceous nanoparticles produced in combustion environments. The coarse-graining of the interparticle force field is accomplished applying a force-matching procedure to d...

Shape-Based Coarse Graining

An algebraic approach to coarse graining

We propose that Kreimer’s method of Feynman diagram renormalization via a Hopf algebra of rooted trees can be fruitfully employed in the analysis of block spin renormalization or coarse graining of inhomogeneous statistical systems. Examples of such systems include spin foam formulations of non-perturbative quantum gravity as well as lattice gauge and spin systems on irregular lattices and/or w...

Wavelets as basis functions to represent the coarse-graining potential in multiscale coarse graining approach

a r t i c l e i n f o a b s t r a c t In this paper, we apply Multiresolution Analysis (MRA) to develop sparse but accurate representations for the Multiscale Coarse-Graining (MSCG) approximation to the many-body potential of mean force. We rigorously framed the MSCG method into MRA so that all the instruments of this theory become available together with a multitude of new basis functions, nam...

Systematic coarse-graining in nucleation theory.

In this work, we show that the standard method to obtain nucleation rate-predictions with the aid of atomistic Monte Carlo simulations leads to nucleation rate predictions that deviate 3 - 5 orders of magnitude from the recent brute-force molecular dynamics simulations [Diemand et al., J. Chem. Phys. 139, 074309 (2013)] conducted in the experimental accessible supersaturation regime for Lennard...