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Title: C–IBI: Targeting cumulative coordination within an iterative protocol to derive coarse-grained models of (multi-component) complex fluids

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. In addition, 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.
 [1] ;  [1] ;  [2] ; ORCiD logo [3] ; ORCiD logo [2]
  1. Max-Planck Institut fur Polymerforschung, Ackermannweg, Mainz (Germany); Univ. Federal do Rio Grande do Sul, Porto Alegre (Brazil)
  2. Max-Planck Institut fur Polymerforschung, Ackermannweg, Mainz (Germany)
  3. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Publication Date:
OSTI Identifier:
Report Number(s):
Journal ID: ISSN 0021-9606; JCPSA6
Grant/Contract Number:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 144; Journal Issue: 17; Journal ID: ISSN 0021-9606
American Institute of Physics (AIP)
Research Org:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org:
Country of Publication:
United States
74 ATOMIC AND MOLECULAR PHYSICS; coarse-graining; soft matter; VOTCA; Boltzmann equations; thermodynamic properties; free energy; particle fluctuations; solution thermodynamics