Author/Authors :
Schnell، نويسنده , , Sondre K. and Englebienne، نويسنده , , Pablo and Simon، نويسنده , , Jean-Marc and Krüger، نويسنده , , Peter and Balaji، نويسنده , , Sayee P. and Kjelstrup، نويسنده , , Signe and Bedeaux، نويسنده , , Dick and Bardow، نويسنده , , André and Vlugt، نويسنده , , Thijs J.H.، نويسنده ,
Abstract :
It is generally assumed that the Kirkwood–Buff (KB) theory cannot be applied to anions and cations individually in a solution, as one cannot simulate this system in an open ensemble due to the electroneutrality constraint. By applying our recently derived KB theory for closed systems, we show that one does have access to single-ion properties in Molecular Dynamics. Our findings are supported by simulations for a model of a salt solution in which particles interact with WCA potentials, as well as for the NaCl/water system using the Particle Mesh Ewald technique for electrostatics.
