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Issue 43, 2017
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Free energy calculations for rings and chains formed by dipolar hard spheres

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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.

Graphical abstract: Free energy calculations for rings and chains formed by dipolar hard spheres

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Article information


Submitted
22 Aug 2017
Accepted
02 Oct 2017
First published
04 Oct 2017

This article is Open Access

Soft Matter, 2017,13, 7870-7878
Article type
Paper

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

M. Ronti, L. Rovigatti, J. M. Tavares, A. O. Ivanov, S. S. Kantorovich and F. Sciortino, Soft Matter, 2017, 13, 7870
DOI: 10.1039/C7SM01692A

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