Molecular dynamics simulations of charged plates and electrolyte in a bilayer-like geometry: molecular ordering and electrostatic potential

Abstract

We have performed molecular dynamics (MD) simulations of NaCl solution separated by two charged plates. In order to establish its applicability to future simulations of the transmembrane electrochemical gradient, we have employed the EW3DC technique for calculations of long range electrostatics. EW3DC allows for different salt concentrations on the two sides of the plates. Hence, the system mimics a transmembrane concentration gradient, a phenomena not previously simulated via MD. Molecular-level ordering of oxygens, hydrogens and salt ions produced oscillations in the electrostatic potential profile.