Harmonic surface mapping algorithm for molecular dynamics simulations of particle systems with planar dielectric interfaces.

摘要: We have developed an accurate and efficient method for molecular dynamics simulations of charged particles confined by planar dielectric interfaces. The algorithm combines the image-charge near field with harmonic surface mapping, which converts contribution infinite far-field charges into a finite number on auxiliary spherical surface. approximate electrostatic potential via expansion determine coefficients fitting Dirichlet-to-Neumann boundary condition, only requires within simulation cell. Instead performing direct evaluation series expansion, we use Green's second identity to transform integral, can be accurately represented discrete sphere. Therefore, fast multipole readily employed sum over all sphere, achieving truly linear O(N) complexity. Our applied broad range complex fluids under confinement.