Free energy calculations for rings and chains formed by dipolar hard spheres.

Abstract

We employ a method based on Monte Carlo grand-canonical simulations to precisely calculate partition functions of non-interacting chains and rings formed by dipolar hard spheres (DHS) at low temperature. The extended low temperature region offered by such cluster calculations, compared to what had been previously achieved with standard simulations, opens up the possibility of exploring a part of the DHS phase diagram which was inaccessible before. The reported results offer the unique opportunity of verifying well-established theoretical models based on the ideal gas of cluster approximation in order to clarify their range of validity. They also provide the basis for future studies in which cluster-cluster interactions will be included.

DOI: 10.1039/c7sm01692a

Cite this paper

@article{Ronti2017FreeEC, title={Free energy calculations for rings and chains formed by dipolar hard spheres.}, author={Michela Ronti and Lorenzo Rovigatti and Jos{\'e} Maria Tavares and Alexey O Ivanov and Sofia Kantorovich and Francesco Sciortino}, journal={Soft matter}, year={2017}, volume={13 43}, pages={7870-7878} }