Abstract
An extended version of the original kinetic lattice grand canonical Monte Carlo simulation method combined with mean field theory (KLGCMC/MF) (J. Chem. Phys. 2007, 127, 024706) is presented for the study of transport of multicomponent ion mixtures through a model nanopore. Comparison of the extended KLGCMC/MF (eKLGCMC/MF) simulation results with Poisson–Nernst–Planck (PNP) calculations is also made to confirm the validity of the extended simulation approach. Unlike the original version of KLGCMC/MF simulation method that treats only a binary ionic solution with one cation and one anion species, this extended version can deal with a system that includes ternary ion mixtures. A diffusion probability algorithm is also added to the extended version of the simulation method to describe the inhomogeneous diffusivity of ions that is often observed in the ion permeation through nanopores. Both Legendre and Chebyshev polynomials of the second kind were tested as a basis set for the basis set expansion (BSE) method with which to calculate the reaction field energy in the eKLGCMC/MF simulation. It turned out that the Legendre polynomials perform better than the Chebyshev polynomials, and as a result, the Legendre polynomials were implemented in the current version of eKLGCMC/MF simulation algorithm. The presented eKLGCMC/MF simulation method with new features finds its potential applications in nanopore systems where the correlation between ion species with the same sign of charges plays a key role such as oscillating ion currents or anomalous mole fraction effects.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 343-354 |
| Number of pages | 12 |
| Journal | Bulletin of the Korean Chemical Society |
| Volume | 43 |
| Issue number | 3 |
| DOIs | |
| State | Published - Mar 2022 |
Funding
This research was supported by the Basic Science Research Program through the National Research Foundation (NRF) of Korea (Grant No. NRF‐2017R1D1A3B03028669 and 2020R1I1A3A04037513) funded by the Korean Government (MEST). George C. Schatz was supported by the Advanced Materials for Energy‐Water Systems (AMEWS) Center, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, under Contract No. De‐AC02.06CH11357. This research was supported by the Basic Science Research Program through the National Research Foundation (NRF) of Korea (Grant No. NRF-2017R1D1A3B03028669 and 2020R1I1A3A04037513) funded by the Korean Government (MEST). George C. Schatz was supported by the Advanced Materials for Energy-Water Systems (AMEWS) Center, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, under Contract No. De-AC02.06CH11357. Basic Energy Sciences, Grant/Award Number: De‐AC02.06CH11357; Office of Science; U.S. Department of Energy; Korean Government (MEST); National Research Foundation, Grant/Award Numbers: 2020R1I1A3A04037513, NRF‐2017R1D1A3B03028669 Funding information
Keywords
- Grand canonical Monte Carlo simulation
- Ion channel
- Ion current
- Kinetic lattice simulation
- Nanopore
ASJC Scopus subject areas
- General Chemistry