A new insight on the structural changes of linear quadrupole liquids

María Cortada, Sofia Calero, Santiago Lago

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1 Citation (Scopus)


Molecular-dynamics simulations for linear quadrupole liquids are presented. The study is carried out for two different molecular lengths at constant density and a number of temperatures and quadrupole moments. All the simulated thermodynamic states correspond to the condensed phases and some of them show typical features of a solid structure. Furthermore, a change on the preferred intermolecular orientation in the liquid phase is observed from a shifted parallel molecular arrangement to a perpendicular orientation as the quadrupole raises. This change depends on the quadrupole moment as well as on the molecular length and is put in relation with the solid structure of different "diatomic" molecules such as nitrogen, ethane, and acetylene. The appearance of a plastic solid phase at low quadrupole moment and density is also justified. A thoroughly discussion about the availability of classical perturbation theories for this kind of systems is presented.

Original languageEnglish
Article number184502
JournalJournal of Chemical Physics
Issue number18
Publication statusPublished - 2005
Externally publishedYes


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