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000903582 037__ $$aFZJ-2021-05237
000903582 1001_ $$0P:(DE-HGF)0$$aAndreoni, Wanda$$b0$$eEditor
000903582 245__ $$aFrom the Atomistic to the Macromolecular Scale: Distinct Simulation Approaches for Polyelectrolyte Solutions
000903582 260__ $$aCham$$bSpringer International Publishing$$c2018
000903582 29510 $$aHandbook 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
000903582 300__ $$a15 p.
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000903582 520__ $$aPolyelectrolytes 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.
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000903582 7001_ $$0P:(DE-HGF)0$$aYip, Sidney$$b1$$eEditor
000903582 7001_ $$0P:(DE-Juel1)173730$$aSmiatek, Jens$$b2
000903582 7001_ $$0P:(DE-HGF)0$$aHolm, Christian$$b3$$eCorresponding author
000903582 773__ $$a10.1007/978-3-319-42913-7_33-1
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000903582 9201_ $$0I:(DE-Juel1)IEK-12-20141217$$kIEK-12$$lHelmholtz-Institut Münster Ionenleiter für Energiespeicher$$x0
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