Molecular Dynamics Study of Electrolyte-Filled Pores
In: Berichte der Bunsen-Gesellschaft für physikalische Chemie, Jg. 102 (1998), Heft 11, S. 1689 - 1692
Titel:
Molecular Dynamics Study of Electrolyte-Filled Pores
Autor*in:
Hartnig, Christoph;Witschel, Wolfgang;Spohr, EckhardUDE
- GND
- 143257005
- LSF ID
- 49123
- ORCID
- 0000-0001-8148-7575
- Sonstiges
- der Hochschule zugeordnete*r Autor*in
Erscheinungsjahr:
1998
Abstract:
The structure and dynamics of aqueous electrolyte solutions in cylindrical pores with pore radii of 11.1 Å have been investigated by molecular dynamics simulations. The pores serve as models for porous polymer membranes that have recently been produced. Polar functionalized pores were modeled by positive and negative surface charges on the cylinder surface. The observed correlation between ion mobility and the extent of contact ion pair formation with the surface charges provides a possible explanation for the experimentally observed ion selectivity in these pores.