The Chiral Dipolar Hard Sphere Model. - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Molecular Physics Année : 2009

The Chiral Dipolar Hard Sphere Model.

Résumé

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 : Q10, Q21 and Q22) 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.

Mots clés

Fichier principal
Vignette du fichier
PEER_stage2_10.1080%2F00268970902852640.pdf (3.38 Mo) Télécharger le fichier
Origine : Fichiers produits par l'(les) auteur(s)
Loading...

Dates et versions

hal-00513273 , version 1 (01-09-2010)

Identifiants

Citer

Martial Mazars. The Chiral Dipolar Hard Sphere Model.. Molecular Physics, 2009, 107 (04-06), pp.467-486. ⟨10.1080/00268970902852640⟩. ⟨hal-00513273⟩
44 Consultations
28 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More