Chemistry Reference
In-Depth Information
Multiscale Approaches and Perspectives
to Modeling Aqueous Electrolytes
and Polyelectrolytes
Luigi Delle Site, Christian Holm, and Nico F.A. van der Vegt
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.
Keywords Molecular Simulation
Quantum
Atomistic
Coarse-Grained Methods
Contents
1 Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 252
2 Positively Charged Ions in Water: Quantum Calculations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 253
2.1 Theoretical Framework . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 253
2.2 Results . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 254
2.3 Methodological Implications . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 258
2.4 Beyond the First Solvation Shell . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 258
3 Classical Models: Detailed-Atomistic and Coarse-Grained Force Fields for Multiscale
Modeling of Electrolyte and Polyelectrolyte Solutions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 260
3.1
Ion Pairing and Its Thermodynamic Implications . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 261
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