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

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 dynamics, and reduced models with implicit water containing (2) hard-sphere ions studied with the Local Equilibrium Monte Carlo...

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Veröffentlicht in:	The Journal of chemical physics 2019-04, Vol.150 (14), p.144703-144703
Hauptverfasser:	Valiskó, Mónika, Matejczyk, Bartłomiej, Ható, Zoltán, Kristóf, Tamás, Mádai, Eszter, Fertig, Dávid, Gillespie, Dirk, Boda, Dezső
Format:	Artikel
Sprache:	eng
Schlagworte:	Computer simulation Fluid dynamics Mathematical models Modelling Molecular dynamics Monte Carlo simulation Multiscale analysis Physical simulation Porosity Selectivity Surface charge
Online-Zugang:	Volltext
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