ITP OpenIR  > 理论物理所2016年知识产出
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.
2016
发表期刊JOURNAL OF PHYSICAL CHEMISTRY B
卷号120期号:34页码:9152-9160
文章类型Article
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.
学科领域Chemistry
资助者CNR (National Research Council, Italy) ; CNR (National Research Council, Italy) ; CAS (Chinese Academy of Sciences, China) through a CNR-CAS ; CAS (Chinese Academy of Sciences, China) through a CNR-CAS ; CINECA (ISCRA project) [HP10BZQZGE] ; CINECA (ISCRA project) [HP10BZQZGE] ; MIUR (PRIN HI-PHUTURE) [2010N3T9M4_001] ; MIUR (PRIN HI-PHUTURE) [2010N3T9M4_001] ; MIUR (FIRB) [RBAP11C58Y_003] ; MIUR (FIRB) [RBAP11C58Y_003] ; Fondazione CARIPARO ; Fondazione CARIPARO ; National Natural Science Foundation of China [11274319, 11421063] ; National Natural Science Foundation of China [11274319, 11421063] ; CNR (National Research Council, Italy) ; CNR (National Research Council, Italy) ; CAS (Chinese Academy of Sciences, China) through a CNR-CAS ; CAS (Chinese Academy of Sciences, China) through a CNR-CAS ; CINECA (ISCRA project) [HP10BZQZGE] ; CINECA (ISCRA project) [HP10BZQZGE] ; MIUR (PRIN HI-PHUTURE) [2010N3T9M4_001] ; MIUR (PRIN HI-PHUTURE) [2010N3T9M4_001] ; MIUR (FIRB) [RBAP11C58Y_003] ; MIUR (FIRB) [RBAP11C58Y_003] ; Fondazione CARIPARO ; Fondazione CARIPARO ; National Natural Science Foundation of China [11274319, 11421063] ; National Natural Science Foundation of China [11274319, 11421063]
DOIhttp://dx.doi.org/10.1021/acs.jpcb.6b04717
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
语种英语
资助者CNR (National Research Council, Italy) ; CNR (National Research Council, Italy) ; CAS (Chinese Academy of Sciences, China) through a CNR-CAS ; CAS (Chinese Academy of Sciences, China) through a CNR-CAS ; CINECA (ISCRA project) [HP10BZQZGE] ; CINECA (ISCRA project) [HP10BZQZGE] ; MIUR (PRIN HI-PHUTURE) [2010N3T9M4_001] ; MIUR (PRIN HI-PHUTURE) [2010N3T9M4_001] ; MIUR (FIRB) [RBAP11C58Y_003] ; MIUR (FIRB) [RBAP11C58Y_003] ; Fondazione CARIPARO ; Fondazione CARIPARO ; National Natural Science Foundation of China [11274319, 11421063] ; National Natural Science Foundation of China [11274319, 11421063] ; CNR (National Research Council, Italy) ; CNR (National Research Council, Italy) ; CAS (Chinese Academy of Sciences, China) through a CNR-CAS ; CAS (Chinese Academy of Sciences, China) through a CNR-CAS ; CINECA (ISCRA project) [HP10BZQZGE] ; CINECA (ISCRA project) [HP10BZQZGE] ; MIUR (PRIN HI-PHUTURE) [2010N3T9M4_001] ; MIUR (PRIN HI-PHUTURE) [2010N3T9M4_001] ; MIUR (FIRB) [RBAP11C58Y_003] ; MIUR (FIRB) [RBAP11C58Y_003] ; Fondazione CARIPARO ; Fondazione CARIPARO ; National Natural Science Foundation of China [11274319, 11421063] ; National Natural Science Foundation of China [11274319, 11421063]
WOS类目Chemistry, Physical
引用统计
文献类型期刊论文
条目标识符http://ir.itp.ac.cn/handle/311006/21551
专题理论物理所2016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.
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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.
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