Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: 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 (MD), and reduced models with implicit water containing
(2) hard-sphere ions studied with the Local Equilibrium Monte Carlo simulation
method (computing ionic correlations accurately), and (3) point ions studied
with Poisson-Nernst-Planck (PNP) theory (mean-field approximation). We show
that reduced models are able to reproduce device functions (rectification and
selectivity) for a wide variety of charge patterns; that is, reduced models are
useful in understanding the mesoscale physics of the device (i.e., how the
current is produced). We also analyze the relationship of the reduced
implicit-water models with the explicit-water model and show that diffusion
coefficients in the reduced models can be used as adjustable parameters with
which the results of the explicit- and implicit-water models can be related. We
find that the values of the diffusion coefficients are sensitive to the net
charge of the pore, but are relatively transferable to different voltages and
charge patterns with the same total charge.

21
The categories of this paper are: adap-org
15
The categories of this paper are: nucl-ex
8
The categories of this paper are: hep-ex
14
The categories of this paper are: math-ph
0
The categories of this paper are: hep-ph
34
The categories of this paper are: chem-ph
28
The categories of this paper are: alg-geom
35
The categories of this paper are: mtrl-th
2
The categories of this paper are: math
37
The categories of this paper are: supr-con
31
The categories of this paper are: ao-sci
27
The categories of this paper are: comp-gas
32
The categories of this paper are: atom-ph
1
The categories of this paper are: cs
6
The categories of this paper are: astro-ph
9
The categories of this paper are: nlin