Dresden 2017 – wissenschaftliches Programm
CPP 42.3: Vortrag
Mittwoch, 22. März 2017, 15:30–15:45, ZEU 114
Image-charge effects on the dissociation of acids at dielectric discontinuities — •Philip Loche, Alexander Schlaich, Cihan Ayaz, Senta Volkenandts, and Roland Netz — Department of Physics, Free University Berlin, Arnimallee 14, 14195 Berlin, Germany
In colloid and interface sciences image-charge effects are considered to play a key role for ion transport and double layer attraction. Image-charge effects are also an important component for the self-energy of ions or functional groups and thus contribute to the dissociation constant of acids.
We use molecular dynamics simulations in combination with the local dielectric permittivity tensor and the solution of the tensorial Green's functions to investigate electrostatic effects at interfaces. The potential of mean force and free energy calculations are deployed for simple ions and functional groups. The analytical self-energy obtained from the tensorial Green's function is compared to simulation results.