The Chiral Dipolar Hard Sphere Model

TL;DR

This paper introduces a simple yet rich chiral dipolar hard sphere model for molecules, capturing enantiomer discrimination through dipole interactions, and provides initial Monte Carlo simulation insights into its complex energy landscape.

Contribution

The paper presents a novel simple molecular model for chiral molecules using dipoles inside hard spheres, with detailed properties and preliminary simulation results.

Findings

The model can compute all multipole components from three key spherical multipoles.

The interaction energy landscape between enantiomers is complex and rich.

Preliminary Monte Carlo simulations demonstrate the model's potential for studying chiral systems.

Abstract

A simple molecular model of chiral molecules is presented in this paper : the chiral dipolar hard sphere model. The discriminatory interaction between enantiomers is represented by electrostatic (or magnetic) dipoles-dipoles interactions : short ranged steric repulsion are represented by hard sphere potential and, in each molecule, two point dipoles are located inside the sphere. The model is described in detail and some of its elementary properties are given ; in particular, it is shown that the that the knowledge of only three multipole spherical components (namely : $Q_{10}$, $Q_{21}$ and $Q_{22}$) allows to compute all multipole spherical components of the model. Despite, the simplicity of the model, it is shown also that the energy landscape of the interaction between two enantiomers is quite rich, this renders systems of chiral dipolar hard sphere very interesting and complicated to study. Few preliminary Monte Carlo simulation results are also reported in the paper. Last, but not least, this paper is dedicated to Jean-Jacques Weis.