(727g) Image Method for Electrostatic Polarization Energy of Dipolar Particle Clusters

Dipolar fluids have many important applications such as liquid seals for hard drives and targeted drug delivery. Chain-like configurations of dipolar particles are frequently observed, but the complete phase behavior has not been fully characterized. Furthermore, most current simulations neglect the effects of surface charge polarization, since resolving surface charges requires expensive numerical calculations. We develop a theory to rapidly evaluate the polarization energy for dipolar particles. The theory converts the effects of induced surface charges to that of image lines, and can be adapted to particles with quadrupolar and multipolar charge distributions. Applying the theory to simple clusters demonstrates that charge polarization expands the attraction range of relative dipole orientations. The theory depends on particle positions explicitly, and can be readily implemented in molecular dynamics and Monte Carlo simulations, enabling the examination of polarization effects on the clustering dynamics and thermodynamic behavior of dipolar fluids.