title: C-IBI: Targeting cumulative coordination within an iterative protocol to derive coarse-grained models of (multi-component) complex fluids.
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 (C-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 C-IBI compared to IBI. To validate the robustness, we apply C-IBI to study test cases of solvation thermodynamics of aqueous urea and a triglycine solvation in aqueous urea.
authors.affiliation: Max-Planck Institut für Polymerforschung, Ackermannweg 10, 55128 Mainz, Germany.
authors.forename: Tiago E
authors.initials: TE
authors.lastname: de Oliveira
authors.affiliation: Max-Planck Institut für Polymerforschung, Ackermannweg 10, 55128 Mainz, Germany.
authors.forename: Paulo A
authors.initials: PA
authors.lastname: Netz
authors.affiliation: Max-Planck Institut für Polymerforschung, Ackermannweg 10, 55128 Mainz, Germany.
authors.forename: Kurt
authors.initials: K
authors.lastname: Kremer
authors.affiliation: Computer, Computational, and Statistical Sciences Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.
authors.forename: Christoph
authors.initials: C
authors.lastname: Junghans
authors.affiliation: Max-Planck Institut für Polymerforschung, Ackermannweg 10, 55128 Mainz, Germany.
authors.forename: Debashish
authors.initials: D
authors.lastname: Mukherji