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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.
Role of the Electrostatic Interactions in the Stabilization of Ionic Liquid Crystals: Insights from Coarse-Grained MD Simulations of an Imidazolium Model
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY B
Language英语
AbstractIn 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.
2016
Volume120Issue:34Pages:9152-9160
Subject AreaChemistry
DOIhttp://dx.doi.org/10.1021/acs.jpcb.6b04717
Indexed BySCI
Funding OrganizationCNR (National Research Council, Italy) ; CNR (National Research Council, Italy) ; 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 ; 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] ; CINECA (ISCRA project) [HP10BZQZGE] ; CINECA (ISCRA project) [HP10BZQZGE] ; MIUR (PRIN HI-PHUTURE) [2010N3T9M4_001] ; MIUR (PRIN HI-PHUTURE) [2010N3T9M4_001] ; MIUR (PRIN HI-PHUTURE) [2010N3T9M4_001] ; MIUR (PRIN HI-PHUTURE) [2010N3T9M4_001] ; MIUR (FIRB) [RBAP11C58Y_003] ; MIUR (FIRB) [RBAP11C58Y_003] ; MIUR (FIRB) [RBAP11C58Y_003] ; MIUR (FIRB) [RBAP11C58Y_003] ; Fondazione CARIPARO ; Fondazione CARIPARO ; Fondazione CARIPARO ; Fondazione CARIPARO ; National Natural Science Foundation of China [11274319, 11421063] ; National Natural Science Foundation of China [11274319, 11421063] ; National Natural Science Foundation of China [11274319, 11421063] ; National Natural Science Foundation of China [11274319, 11421063]
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Document Type期刊论文
Identifierhttp://ir.itp.ac.cn/handle/311006/21551
CollectionSCI期刊论文
Corresponding AuthorSaielli, 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.
Recommended Citation
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.
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