38 citations · 115 across the 6 of their papers we have counts for
4 papers · 1 filter
Multiscale Modeling of Ion Transport in Nanopores: Fitting Implicit-Water Radial Diffusion Profiles to Explicit-Water Molecular Dynamics
Mónika Valiskó, Salman Shabbir, Eszter Molnárné Lakics +2
We develop a multiscale approach for incorporating molecular-scale transport information into computationally efficient models of ion transport through nanopores. A radially varyin…
From nanotubes to nanoholes: scaling of selectivity in uniformly charged nanopores through the Dukhin number for 1:1 electrolytes
Zsófia Sarkadi, Dávid Fertig, Zoltán Ható +2
Scaling of the behavior of a nanodevice means that the device function (selectivity) is a unique smooth and monotonic function of a scaling parameter that is an appropriate combina…
Multiscale analysis of the effect of surface charge pattern on a nanopore's rectification and selectivity properties: from all-atom model to Poisson-Nernst-Planck
Mónika Valiskó, Bartłomiej Matejczyk, Zoltán Ható +5
We report a multiscale modeling study for charged cylindrical nanopores using three modeling levels that include (1) an all-atom explicit-water model studied with molecular dynamic…
Multiscale modeling of a rectifying bipolar nanopore: explicit-water versus implicit-water simulations
Zoltán Ható, Mónika Valiskó, Tamás Kristóf +2
In a multiscale modeling approach, we present computer simulation results for a rectifying bipolar nanopore on two modeling levels. In an all-atom model, we use explicit water to s…