Diffusion mechanisms in smectic ionic liquid crystals: insights from coarse-grained MD simulations

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	Diffusion mechanisms in smectic ionic liquid crystals: insights from coarse-grained MD simulations
	Wang, YT
刊名	SOFT MATTER
	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
ISSN号	1744-683X
通讯作者	Saielli, G (reprint author), Univ Padua, CNR, Ist Tecnol Membrane, Unita Padova, Via Marzolo 1, I-35131 Padua, Italy.
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.
学科主题	Physics
收录类别	SCI
资助信息	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]
原文出处	http://dx.doi.org/10.1039/c3sm50375e
语种	英语
WOS记录号	WOS:000319872000008
公开日期	2014-04-25
内容类型	期刊论文
源URL	[http://ir.itp.ac.cn/handle/311006/15448]
专题	理论物理研究所_理论物理所1978-2010年知识产出
推荐引用方式 GB/T 7714	Wang, YT. Diffusion mechanisms in smectic ionic liquid crystals: insights from coarse-grained MD simulations[J]. SOFT MATTER,2013,9(24):5716-5725.
APA	Wang, YT.(2013).Diffusion mechanisms in smectic ionic liquid crystals: insights from coarse-grained MD simulations.SOFT MATTER,9(24),5716-5725.
MLA	Wang, YT."Diffusion mechanisms in smectic ionic liquid crystals: insights from coarse-grained MD simulations".SOFT MATTER 9.24(2013):5716-5725.