$\mathcal {C}-$IBI: Targeting cumulative coordination within an iterative protocol to derive coarse-grained models of (multi-component) complex fluids
Soft Condensed Matter
2023-04-28 v2
Abstract
We present a coarse-graining strategy that we test for aqueous mixtures. The method uses pair-wise cumulative coordination as a target function within an iterative Boltzmann inversion (IBI) like protocol. We name this method coordination iterative Boltzmann inversion (IBI). While the underlying coarse-grained model is still structure based and, thus, preserves pair-wise solution structure, our method also reproduces solvation thermodynamics of binary and/or ternary mixtures. Additionally, we observe much faster convergence within IBI compared to IBI. To validate the robustness, we apply IBI to study test cases of solvation thermodynamics of aqueous urea and a triglycine solvation in aqueous urea.
Cite
@article{arxiv.1603.08787,
title = {$\mathcal {C}-$IBI: Targeting cumulative coordination within an iterative protocol to derive coarse-grained models of (multi-component) complex fluids},
author = {Tiago E. de Oliveira and Paulo A. Netz and Kurt Kremer and Christoph Junghans and Debashish Mukherji},
journal= {arXiv preprint arXiv:1603.08787},
year = {2023}
}