Molecular dynamics simulations of dipolar fluids in orientationally ordered phases.
It 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.
College of Life Science and Biotechnology, Shanghai Jiaotong University, China 200240. dqwei@sjtu.edu.cn
Dong-Qing
DQ
Wei
Ying-Jie
YJ
Wang
Lu
L
Wang
Jin-He
JH
Hu
Zi-Zheng
ZZ
Gong
Yong-Xin
YX
Guo
Yi-Sheng
YS
Zhu