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Dissipative particle dynamics thermostat: a novel thermostat for molecular dynamics simulation of liquid crystals with Gay-Berne potential

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Abstract

The Gay-Berne (GB) model has been proved to be highly successful in the simulation of liquid crystal phases via both molecular dynamics (MD) and nonequilibrium molecular dynamics (NEMD). However, the conventional thermostats used in the simulations of GB systems, such as Nosé-Hoover and Langevin thermostats, have serious shortcomings especially in NEMD simulations. Recently, dissipative particle dynamics (DPD) has established itself as a useful thermostat for soft matter simulations, whereas the application of DPD thermostat in (NE)MD simulations is limited to the spherically isotropic potential models, such as the Lennard-Jones model. Considering the virtues of the DPD thermostat, that is, local, momentum conserved, and Galilean invariant, we extend the DPD thermostat to the non-spherical GB model. It is interesting to find that the translational DPD and rotational DPD thermostats can be used in the GB system independently and both can achieve the thermostatting effects. Also, we compared the performance of the DPD thermostat with other commonly used thermostats in NEMD simulations by investigating the streaming velocity profiles and the dynamics of phase separation in a typical but simple binary GB mixture under shear field. It is revealed that the known virtues of DPD thermostats, such as Galilean invariant, shear velocity profile-unbiased, and unscreened hydrodynamic interactions, are still intact when applying to GB systems. Finally, the appropriate parameters for the DPD thermostat in the GB system are identified for future investigations.

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Authors and Affiliations

  1. Beijing National Laboratory for Molecular Sciences (BNLMS), State Key Laboratory for Polymer Physics and Chemistry, Institute of Chemistry, Chinese Academy of Sciences, Beijing, 100190, China

    YuTing Ouyang, Liang Hao, YanPing Ma & HongXia Guo

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  1. YuTing Ouyang
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  2. Liang Hao
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  3. YanPing Ma
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  4. HongXia Guo
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Correspondence to HongXia Guo.

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Ouyang, Y., Hao, L., Ma, Y. et al. Dissipative particle dynamics thermostat: a novel thermostat for molecular dynamics simulation of liquid crystals with Gay-Berne potential. Sci. China Chem. 58, 694–707 (2015). https://doi.org/10.1007/s11426-014-5198-4

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  • DOI: https://doi.org/10.1007/s11426-014-5198-4

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