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题名: Diffusion mechanisms in smectic ionic liquid crystals: insights from coarse-grained MD simulations
作者: Saielli, G ;  Voth, GA ;  Wang, YT
刊名: SOFT MATTER
出版日期: 2013
卷号: 9, 期号:24, 页码:5716-5725
关键词: MOLECULAR-DYNAMICS SIMULATIONS ;  ALKYL CHAIN-LENGTH ;  GAY-BERNE MESOGEN ;  SELF-DIFFUSION ;  TRANSLATIONAL DIFFUSION ;  PHYSICOCHEMICAL PROPERTIES ;  ATOMISTIC SIMULATIONS ;  COMPUTER-SIMULATION ;  IMIDAZOLIUM SALTS ;  ORDER PARAMETERS
学科分类: Physics
通讯作者: Saielli, G (reprint author), Univ Padua, CNR, Ist Tecnol Membrane, Unita Padova, Via Marzolo 1, I-35131 Padua, Italy.
部门归属: [Saielli, Giacomo] Univ Padua, CNR, Ist Tecnol Membrane, Unita Padova, I-35131 Padua, Italy; [Saielli, Giacomo] Univ Padua, Dept Chem Sci, I-35131 Padua, Italy; [Voth, Gregory A.] Univ Chicago, James Franck Inst, Dept Chem, Chicago, IL 60637 USA; [Voth, Gregory A.] Univ Chicago, Computat Inst, Chicago, IL 60637 USA; [Wang, Yanting] Chinese Acad Sci, Inst Theoret Phys, State Key Lab Theoret Phys, Beijing 100190, Peoples R China
英文摘要: We present the results of MD simulations, using a coarse grained force field, concerning the mechanism of diffusion in ionic liquid crystals. The dynamical properties of the recently characterized (G. Saielli, Soft Matter, 2012, 8, 10279) model system of 1-hexadecyl-3-methylimidazolium nitrate in the smectic A phase are analysed in detail. Comparison is made with the dynamical behaviour of thermotropic non-ionic smectic liquid crystals (LCs) and with that of lamellar phases of surfactant-water mixtures. The self-diffusion anisotropy, that is the ratio between the parallel and perpendicular diffusion coefficients, is consistent with that of non-ionic smectic LCs, though a significant contribution to the parallel diffusion is given by "pore" defects, similarly to what was observed in lamellar phases.
资助者: MIUR [PRIN HI-PHUTURE 2010N3T9M4_001, FIRB RBAP11C58Y_003]; Fondazione CARIPARO "Nano-Mode -Progetti di Eccellenza"; Royal Society of Chemistry; NSFC [11274319, 11121403]; Hundred Talent Program of the CAS; Air Force Office of Scientific Research (AFOSR) [FA955010-1-0142]
收录类别: SCI
原文出处: 查看原文
语种: 英语
WOS记录号: WOS:000319872000008
Citation statistics: 
内容类型: 期刊论文
URI标识: http://ir.itp.ac.cn/handle/311006/15448
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Recommended Citation:
Saielli, G,Voth, GA,Wang, YT. Diffusion mechanisms in smectic ionic liquid crystals: insights from coarse-grained MD simulations[J]. SOFT MATTER,2013,9(24):5716-5725.
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