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RESEARCH PRODUCT
How to apply the Kirkwood–Buff theory to individual species in salt solutions
Sondre K. SchnellAndré BardowSigne KjelstrupSigne KjelstrupDick BedeauxJean-marc SimonPeter KrügerPeter KrügerSayee Prasaad BalajiPablo EnglebienneThijs J. H. Vlugtsubject
Constraint (information theory)chemistry.chemical_classificationMolecular dynamicsSalt solutionchemistryComputational chemistryParticle MeshGeneral Physics and AstronomySalt (chemistry)ThermodynamicsPhysical and Theoretical ChemistryElectrostaticsdescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2013-09-01 | Chemical Physics Letters |