ProV Logo
0
C−IBI: Targeting cumulative coordination...
de Oliveira, Tiago E...

Free

C−IBI: Targeting cumulative coordination within an iterative protocol to derive coarse-grained models of (multi-component) complex fluids by de Oliveira, Tiago E. ( Author )
Lemonjar Open Access
N.A
29-03-2016
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.
-
Article
pdf
36.88 KB
English
-
MYR 0.01
-
https://arxiv.org/abs/1603.08787
Share this eBook