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

de Oliveira, Tiago E.; Netz, Paulo A.; Kremer, Kurt; Junghans, Christoph; Mukherji, Debashish

doi:10.1063/1.4947253

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

Journal Article · Tue May 03 00:00:00 EDT 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4947253· OSTI ID:1260415

de Oliveira, Tiago E. ^[1]; Netz, Paulo A. ^[1]; Kremer, Kurt ^[2];

^[3];

^[2]

Max-Planck Institut fur Polymerforschung, Ackermannweg, Mainz (Germany); Univ. Federal do Rio Grande do Sul, Porto Alegre (Brazil)
Max-Planck Institut fur Polymerforschung, Ackermannweg, Mainz (Germany)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

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.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC52-06NA25396

OSTI ID:: 1260415

Report Number(s):: LA-UR-15-28326; JCPSA6

Journal Information:: Journal of Chemical Physics, Vol. 144, Issue 17; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 18 works

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

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