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.

Free energy calculations for rings and chains formed by dipolar hard spheres / Ronti, Michela; Rovigatti, Lorenzo; Tavares, Jose M.; Ivanov, Alexey O.; Kantorovich, Sofia S.; Sciortino, Francesco. - In: SOFT MATTER. - ISSN 1744-683X. - 13:43(2017), pp. 7870-7878. [10.1039/c7sm01692a]

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

Rovigatti, Lorenzo;Sciortino, Francesco
2017

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.
2017
Partition functions; non-interacting chains; simulation
01 Pubblicazione su rivista::01a Articolo in rivista
Free energy calculations for rings and chains formed by dipolar hard spheres / Ronti, Michela; Rovigatti, Lorenzo; Tavares, Jose M.; Ivanov, Alexey O.; Kantorovich, Sofia S.; Sciortino, Francesco. - In: SOFT MATTER. - ISSN 1744-683X. - 13:43(2017), pp. 7870-7878. [10.1039/c7sm01692a]
File allegati a questo prodotto
File Dimensione Formato  
Sciortino_Free-energy.pdf

accesso aperto

Tipologia: Versione editoriale (versione pubblicata con il layout dell'editore)
Licenza: Creative commons
Dimensione 3.98 MB
Formato Adobe PDF
3.98 MB Adobe PDF

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/1067214
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 14
  • ???jsp.display-item.citation.isi??? 14
social impact