Molecular dynamics simulation of the rotational viscosity and its odd-even effect of nematic liquid crystals ncb(4-n-alkyl-4 '-cyanobiphenyls, n=5-8)
文献类型:期刊论文
作者 | Zhang Ran1,2; He Jun1,2; Peng Zeng-Hui1; Xuan Li1 |
刊名 | Acta physica sinica
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出版日期 | 2009-08-01 |
卷号 | 58期号:8页码:5560-5566 |
关键词 | Rotational viscosity Odd-even effect Molecular dynamics simulation Nematic liquid crystal |
ISSN号 | 1000-3290 |
通讯作者 | Xuan li(arandy@tom.com) |
英文摘要 | Based on a full-atomic force field model, molecular dynamics (md) studies of ncb serials (4-n-alkyl-4'-cyanobiphenyls, n = 5-8) were performed under the isothermal-isobaric npt ensemble. the second and forth rank order parameters and the orientational. time correlation function(tcf) were obtained by analyzing the trajectory of md simulation. then the correlation time was obtained from the fitting of tcf by a single exponential approximation and the rotational diffusion coefficient (rdc) was computed. the rotational viscosity coefficients (rvc) of ncb(n = 5-8) were calculated by nemtsov-zakharov and fialkowski equations, which are based on the statistical-mechanical approach. the odd-even effect of rvc, rdc and the correlation time were discussed separately. reasonable agreement between the calculated results and the measured data published in literature is obtained, including identical odd-even effect. |
WOS关键词 | SHEAR-FLOW ; PHASES ; FIELD ; RELAXATION ; POTENTIALS ; PROGRESS |
WOS研究方向 | Physics |
WOS类目 | Physics, Multidisciplinary |
语种 | 英语 |
WOS记录号 | WOS:000269228600066 |
出版者 | CHINESE PHYSICAL SOC |
URI标识 | http://www.irgrid.ac.cn/handle/1471x/2404590 |
专题 | 中国科学院大学 |
通讯作者 | Xuan Li |
作者单位 | 1.Chinese Acad Sci, Changchun Inst Opt Fine Mech & Phys, Changchun 130033, Peoples R China 2.Chinese Acad Sci, Grad Univ, Beijing 100039, Peoples R China |
推荐引用方式 GB/T 7714 | Zhang Ran,He Jun,Peng Zeng-Hui,et al. Molecular dynamics simulation of the rotational viscosity and its odd-even effect of nematic liquid crystals ncb(4-n-alkyl-4 '-cyanobiphenyls, n=5-8)[J]. Acta physica sinica,2009,58(8):5560-5566. |
APA | Zhang Ran,He Jun,Peng Zeng-Hui,&Xuan Li.(2009).Molecular dynamics simulation of the rotational viscosity and its odd-even effect of nematic liquid crystals ncb(4-n-alkyl-4 '-cyanobiphenyls, n=5-8).Acta physica sinica,58(8),5560-5566. |
MLA | Zhang Ran,et al."Molecular dynamics simulation of the rotational viscosity and its odd-even effect of nematic liquid crystals ncb(4-n-alkyl-4 '-cyanobiphenyls, n=5-8)".Acta physica sinica 58.8(2009):5560-5566. |
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来源:中国科学院大学
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