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Diffusion mechanisms in smectic ionic liquid crystals: insights from coarse-grained MD simulations
Saielli, G; Voth, GA; Wang, YT; Saielli, G (reprint author), Univ Padua, CNR, Ist Tecnol Membrane, Unita Padova, Via Marzolo 1, I-35131 Padua, Italy.
2013
发表期刊SOFT MATTER
ISSN1744-683X
卷号9期号:24页码:5716-5725
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.
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
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
学科领域Physics
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] ; 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] ; 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] ; 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] ; 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] ; 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] ; 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] ; 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]
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收录类别SCI
语种英语
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] ; 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] ; 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] ; 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] ; 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] ; 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] ; 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] ; 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]
WOS记录号WOS:000319872000008
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文献类型期刊论文
条目标识符http://ir.itp.ac.cn/handle/311006/15448
专题理论物理所SCI论文
通讯作者Saielli, G (reprint author), Univ Padua, CNR, Ist Tecnol Membrane, Unita Padova, Via Marzolo 1, I-35131 Padua, Italy.
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Saielli, G,Voth, GA,Wang, YT,et al. Diffusion mechanisms in smectic ionic liquid crystals: insights from coarse-grained MD simulations[J]. SOFT MATTER,2013,9(24):5716-5725.
APA Saielli, G,Voth, GA,Wang, YT,&Saielli, G .(2013).Diffusion mechanisms in smectic ionic liquid crystals: insights from coarse-grained MD simulations.SOFT MATTER,9(24),5716-5725.
MLA Saielli, G,et al."Diffusion mechanisms in smectic ionic liquid crystals: insights from coarse-grained MD simulations".SOFT MATTER 9.24(2013):5716-5725.
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