To deal with inhomogeneous diffusion coefficients of ions without altering the lattice spacing in the kinetic lattice grand canonical Monte Carlo (KLGCMC) simulation, an algorithm that incorporates diffusion coefficient variation into move probabilities is proposed and implemented into KLGCMC calculations. Using this algorithm, the KLGCMC simulation method is applied to the calculation of ion currents in a simple model ion channel system. Comparisons of ion currents and ion concentrations from these simulations with Poisson-Nernst-Planck (PNP) results show good agreement between the two methods for parameters where the latter method is expected to be accurate.
|Original language||English (US)|
|Number of pages||7|
|Journal||Journal of Physical Chemistry A|
|State||Published - Dec 13 2007|
ASJC Scopus subject areas
- Physical and Theoretical Chemistry