Multiscale modeling of a rectifying bipolar nanopore: explicit-water versus implicit-water simulations

摘要: In a multiscale modeling approach, we present computer simulation results for rectifying bipolar nanopore at two levels. an all-atom model, use explicit water to simulate ion transport directly with the molecular dynamics technique. reduced implicit and apply Local Equilibrium Monte Carlo method together Nernst-Planck equation. This hybrid makes fast calculation of possible price lost details. We show that implicit-water model is appropriate representation explicit-water when look system device (i.e., input vs. output) level. The models produce qualitatively similar behavior electrical current different voltages parameters. Looking details concentration potential profiles, find profound differences between models. These differences, however, do not influence basic as because they z-dependence profiles which are main determinants current. then address old paradox: how models, whose assumptions should break down in nanoscale device, predict experimental data? Our simulations can still capture overall physics correctly, even though get some important aspects molecular-scale quite wrong; work include necessary from point view function. Therefore, suffice general understanding design, but more detailed might be needed level understanding.