From discrete to continuous description of spherical surface charge distributions

TL;DR

This paper introduces a novel method using the von Mises-Fisher distribution to represent spherical surface charge distributions, accounting for finite charge size and improving multipole expansion accuracy in biological and soft matter systems.

Contribution

It develops a new approach for modeling surface charges on spheres that considers charge size, enhancing the accuracy of multipole moment calculations over traditional point-charge methods.

Findings

Finite charge size reduces overestimation of high-order multipoles.

The method accurately captures effects of charge number, size, and geometry.

Application potential in modeling electrostatic interactions in biological systems.

Abstract

The importance of electrostatic interactions in soft matter and biological systems can often be traced to non-uniform charge effects, which are commonly described using a multipole expansion of the corresponding charge distribution. The standard approach when extracting the charge distribution of a given system is to treat the constituent charges as points. This can, however, lead to an overestimation of multipole moments of high order, such as dipole, quadrupole, and higher moments. Focusing on distributions of charges located on a spherical surface -- characteristic of numerous biological macromolecules, such as globular proteins and viral capsids, as well as of inverse patchy colloids -- we develop a novel way of representing spherical surface charge distributions based on the von Mises-Fisher distribution. This approach takes into account the finite spatial extension of individual charges, and leads to a simple yet powerful way of describing surface charge distributions and their multipole expansions. In this manner, we analyze charge distributions and the derived multipole moments of a number of different spherical configurations of identical charges with various degrees of symmetry. We show how the number of charges, their size, and the geometry of their configuration influence the behavior and relative importance of multipole magnitudes of different order. Importantly, we clearly demonstrate how neglecting the effect of charge size leads to an overestimation of high-order multipoles. The results of our work can be applied to construct analytical models of electrostatic interactions and multipole expansion of charged particles in diverse soft matter and biological systems.