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29 March 2024
 
  » pubmed » pmid17677278

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Molecular dynamics simulations of dipolar fluids in orientationally ordered phases
Dong-Qing Wei ; Ying-Jie Wang ; Lu Wang ; Jin-He Hu ; Zi-Zheng Gong ; Yong-Xin Guo ; Yi-Sheng Zhu ;
Date 31 May 2007
Journal Phys Rev E, 75 (6 Pt 1), 061702
AbstractIt has been established that the strongly interacting dipoles form orientationally ordered liquid phases. However, most of the computer simulations adapt the point dipole model. In this paper, we report molecular dynamics simulations of orientationally order phases formed by extended dipoles, where the potential energy consists of the site-site Lennard-Jones potential and electrostatic contribution of partial charges. The calculations were performed for a range of densities along an isotherm and for different temperatures at the same reduced densities. It is found that orientationally ordered phases are present in the wide density regime, the extended dipole tends to form chains at low density, and the isotropic liquid phase is not seen in the density regime studied for a specific temperature.
Source PubMed, pmid17677278
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