Electrospray molecular dynamics simulations using an octree-based Coulomb interaction method.

Abstract

A new octree-based Coulomb interaction model is developed to model the electrospray of ionic liquids (ILs) in molecular dynamics. Using an octree-based method, Coulomb interactions are categorized as intra- and interleaf Coulomb interactions based on a criterion related to the Bjerrum length of the IL. The octree-based method is found capable of reproducing Coulomb energy in agreement with established and computationally more expensive models, such as the direct Coulomb and the damped shifted force (DSF) method in the absence of an external electric field. In the presence of an external electric field, the octree-based method produces distinctly different results compared to that obtained by the direct Coulomb method. The time required to form Taylor's cone was shorter for the octree method compared to the direct Coulomb approach. While no emission larger than monomers was observed from the direct Coulomb simulation, emission of larger species such as dimers and trimers was observed when the octree-based Coulomb interaction model was used. Furthermore, the octree-based model forms a smaller ion emission cone compared to that from the direct Coulomb method.