Role of the Electrostatic Interactions in the Stabilization of Ionic Liquid Crystals: Insights from Coarse-Grained MD Simulations of an Imidazolium Model

doi:http://dx.doi.org/10.1021/acs.jpcb.6b04717

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	Role of the Electrostatic Interactions in the Stabilization of Ionic Liquid Crystals: Insights from Coarse-Grained MD Simulations of an Imidazolium Model
	Saielli, G; Wang, YT; Saielli, G (reprint author), Univ Padua, Unit Padova, CNR Inst Membrane Technol, Via Marzolo, I-35131 Padua, Italy.; Saielli, G (reprint author), Univ Padua, Dept Chem Sci, Via Marzolo, I-35131 Padua, Italy.
刊名	JOURNAL OF PHYSICAL CHEMISTRY B
	2016
卷号	120 期号:34 页码:9152-9160
DOI	http://dx.doi.org/10.1021/acs.jpcb.6b04717
英文摘要	In order to investigate the role of the electrostatic interactions in stabilizing various phases of ionic liquids, especially smectic ionic liquid crystals, we have employed a coarse-grained model of 1-hexadecyl-3-methylimidazolium nitrate, [C(16)mim][NO3], to perform molecular dynamics simulations with the partial charges artificially rescaled by a factor from 0.7 to 1.2. The simulated systems have been characterized by means of orientational and translational order parameters and by distribution functions. We have found that increasing the total charge of the ions strongly stabilizes the ionic smectic phase by shifting the clearing point (melting into the isotropic liquid phase) to higher temperatures, while a smaller effect is observed on the stability of the crystal phase. Our results highlight the importance of the electrostatic interactions in promoting the formation of ionic liquid crystals through microphase segregation. Moreover, as the total charge of the model is increased, we observe a transformation from a homogeneous to a nanosegregated isotropic structure typical of ionic liquids. Therefore, a connection can be established between the degree of nanosegregation of ILs and the stability of ILC phases. All the above can be understood by the competition among electrostatic interactions between charged groups (cationic head groups and anions), van der Waals interactions between nonpolar cationic tail groups, and thermal fluctuations.
学科主题	Chemistry
语种	英语
内容类型	期刊论文
源URL	[http://ir.itp.ac.cn/handle/311006/21551]
专题	理论物理研究所_理论物理所1978-2010年知识产出
通讯作者	Saielli, G (reprint author), Univ Padua, Unit Padova, CNR Inst Membrane Technol, Via Marzolo, I-35131 Padua, Italy.; Saielli, G (reprint author), Univ Padua, Dept Chem Sci, Via Marzolo, I-35131 Padua, Italy.
推荐引用方式 GB/T 7714	Saielli, G,Wang, YT,Saielli, G ,et al. Role of the Electrostatic Interactions in the Stabilization of Ionic Liquid Crystals: Insights from Coarse-Grained MD Simulations of an Imidazolium Model[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2016,120(34):9152-9160.
APA	Saielli, G,Wang, YT,Saielli, G ,&Saielli, G .(2016).Role of the Electrostatic Interactions in the Stabilization of Ionic Liquid Crystals: Insights from Coarse-Grained MD Simulations of an Imidazolium Model.JOURNAL OF PHYSICAL CHEMISTRY B,120(34),9152-9160.
MLA	Saielli, G,et al."Role of the Electrostatic Interactions in the Stabilization of Ionic Liquid Crystals: Insights from Coarse-Grained MD Simulations of an Imidazolium Model".JOURNAL OF PHYSICAL CHEMISTRY B 120.34(2016):9152-9160.