Mathematical model of conducting nanopore for molecular dynamics simulations

An electrostatic model of conducting nanopore is presented in the paper. The model does not require solution of the Poisson equation for the potential. This model is intended for use in simulation of transport phenomena of charged par- ticles in conducting nanopores by the method of molecular dynamics. This method is based on Newton’s equations of motion and it allows one to determine the variation of position, velocity and acceleration of particles with time. The electric field from the charge distributed over the nanopore surface is approximated by the field from fictitious point charges on the same surface. To verify the proposed model of fictitious charges system capacitance is calculated. The obtained values of capacitance are compared with classical results for conducting tubule and with the results obtained by the other similar method. The comparison shows that relative discrepancy between results is less than 10 %. There is a need to further develop the proposed model both in case of a large number of fictitious charges and in case when charged particles are in close proximity to the nanopore surface. The proposed method can be easily applied to an ar- bitrary shape nanopore. The model can be used in the development of various nanodevices, among them the devices used in life support systems of manned space vehicles.