Dissipative particle dynamics thermostat: a novel thermostat for molecular dynamics simulation of liquid crystals with Gay-Berne potential
文献类型：期刊论文
| 作者 | Ouyang, Yuting; Hao, Liang; Ma, Yanping; Guo, Hongxia |
| 刊名 | SCIENCE CHINA-CHEMISTRY
 |
| 出版日期 | 2015-04-01 |
| 卷号 | 58期号:4页码:694-707 |
| 关键词 | molecular dynamics simulation liquid crystal thermostat dissipative particle dynamics Gay-Berne potential |
| 英文摘要 | 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 Nos,-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. |
| 收录类别 | SCI |
| 语种 | 英语 |
| 公开日期 | 2015-11-03 |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/28470]  |
| 专题 | 化学研究所_高分子物理与化学实验室 |
| 作者单位 | Chinese Acad Sci, Inst Chem, State Key Lab Polymer Phys & Chem, BNLMS, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Ouyang, Yuting,Hao, Liang,Ma, Yanping,et al. Dissipative particle dynamics thermostat: a novel thermostat for molecular dynamics simulation of liquid crystals with Gay-Berne potential[J]. SCIENCE CHINA-CHEMISTRY,2015,58(4):694-707. |
| APA | Ouyang, Yuting,Hao, Liang,Ma, Yanping,&Guo, Hongxia.(2015).Dissipative particle dynamics thermostat: a novel thermostat for molecular dynamics simulation of liquid crystals with Gay-Berne potential.SCIENCE CHINA-CHEMISTRY,58(4),694-707. |
| MLA | Ouyang, Yuting,et al."Dissipative particle dynamics thermostat: a novel thermostat for molecular dynamics simulation of liquid crystals with Gay-Berne potential".SCIENCE CHINA-CHEMISTRY 58.4(2015):694-707. |
入库方式： OAI收割
来源：化学研究所
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