title: Multiscale approaches and perspectives to modeling aqueous electrolytes and polyelectrolytes.
abstract: We review recent work on scale-bridging modeling approaches applied to aqueous electrolytes and polyelectrolytes, connecting the local quantum chemical details to classical statistical and thermodynamics properties. We discuss solvation and pairing of ions in water, ways to include solvent degrees of freedom in effective ion-ion interactions, and coarse-grained simulations of polyelectrolytes including dielectric boundary effects.
authors.affiliation: Max-Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany. dellsite@mpip-mainz.mpg.de
authors.forename: Luigi Delle
authors.initials: LD
authors.lastname: Site
authors.forename: Christian
authors.initials: C
authors.lastname: Holm
authors.forename: Nico F A
authors.initials: NF
authors.lastname: van der Vegt
mesh_terms: D002627:Chemistry, Physical; D003198:Computer Simulation; D004573:Electrolytes / Q000737:chemistry; D007477:Ions / Q000737:chemistry; D008958:Models, Molecular; D011789:Quantum Theory; D012996:Solutions / Q000737:chemistry; D012997:Solvents / Q000737:chemistry*; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
chemical_list: D004573:Electrolytes; D007477:Ions; D012996:Solutions; D012997:Solvents; D014867:Water