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题名: Role of the Electrostatic Interactions in the Stabilization of Ionic Liquid Crystals: Insights from Coarse-Grained MD Simulations of an Imidazolium Model
作者: Saielli, G ;  Wang, YT
刊名: JOURNAL OF PHYSICAL CHEMISTRY B
出版日期: 2016
卷号: 120, 期号:34, 页码:9152-9160
学科分类: Chemistry
DOI: http://dx.doi.org/10.1021/acs.jpcb.6b04717
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.
文章类型: Article
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.
类目[WOS]: Chemistry, Physical
关键词[WOS]: MOLECULAR-DYNAMICS SIMULATIONS ;  FORCE-FIELD ;  SPATIAL HETEROGENEITY ;  ATOMISTIC SIMULATIONS ;  DICYANAMIDE ANIONS ;  TAIL AGGREGATION ;  SOLAR-CELLS ;  PHASE ;  MESOMORPHISM ;  TRANSITION
收录类别: SCI
项目资助者: CNR (National Research Council, Italy) ;  CAS (Chinese Academy of Sciences, China) through a CNR-CAS ;  CINECA (ISCRA project) [HP10BZQZGE] ;  MIUR (PRIN HI-PHUTURE) [2010N3T9M4_001] ;  MIUR (FIRB) [RBAP11C58Y_003] ;  Fondazione CARIPARO ;  National Natural Science Foundation of China [11274319, 11421063]
语种: 英语
Citation statistics: 
内容类型: 期刊论文
URI标识: http://ir.itp.ac.cn/handle/311006/21551
Appears in Collections:理论物理所2016年知识产出_期刊论文

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Recommended Citation:
Saielli, G,Wang, YT. 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.
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