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@INBOOK{Andreoni:903582,
author = {Smiatek, Jens and Holm, Christian},
editor = {Andreoni, Wanda and Yip, Sidney},
title = {{F}rom the {A}tomistic to the {M}acromolecular {S}cale:
{D}istinct {S}imulation {A}pproaches for {P}olyelectrolyte
{S}olutions},
address = {Cham},
publisher = {Springer International Publishing},
reportid = {FZJ-2021-05237},
pages = {15 p.},
year = {2018},
comment = {Handbook of Materials Modeling / Andreoni, Wanda (Editor) ;
Cham : Springer International Publishing, 2018, Chapter 33-1
; ISBN: 978-3-319-42913-7 ; doi:10.1007/978-3-319-42913-7},
booktitle = {Handbook of Materials Modeling /
Andreoni, Wanda (Editor) ; Cham :
Springer International Publishing,
2018, Chapter 33-1 ; ISBN:
978-3-319-42913-7 ;
doi:10.1007/978-3-319-42913-7},
abstract = {Polyelectrolytes reveal interesting properties in solution.
At short length scales,the dissociation of counterions is
heavily affected by the chemical structure of
thepolyelectrolyte, the properties of the solution, and
specific ion effects. At largerlength scales, the structure
of polyelectrolyte solutions is dominated by long-range
interactions. In the special case of dissolved polyanions
and polycations,polyelectrolyte complexes or multilayers can
form. In this review we presentdistinct simulation
approaches to study the corresponding effects at
differentlength scales in more detail. Whereas at short
length scales, atomistic moleculardynamics simulation is
often the method of choice, semi-coarse-grained and
coarse-grained models with a lower level of details reveal
their benefits at largerlength scales.},
cin = {IEK-12},
cid = {I:(DE-Juel1)IEK-12-20141217},
pnm = {1221 - Fundamentals and Materials (POF4-122)},
pid = {G:(DE-HGF)POF4-1221},
typ = {PUB:(DE-HGF)7},
doi = {10.1007/978-3-319-42913-7_33-1},
url = {https://juser.fz-juelich.de/record/903582},
}