2011
DOI: 10.1039/c1cp21379b
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Polarizability versus mobility: atomistic force field for ionic liquids

Abstract: Based on classical molecular dynamics simulations, we discuss the impact of Coulombic interactions on a comprehensive set of properties of room temperature ionic liquids (RTILs) containing 1,3-dimethylimidazolium (MMIM + ), N-butylpyridinium (BPY + ), and bis(trifluoromethane sulfonyl)imide (TFSI -) ions. Ionic transport is found to be noticeably hindered by the excessive Coulombic energy, originating from the neglect of electronic polarization in the condensed phase of these RTILs. Starting from the models, r… Show more

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Cited by 164 publications
(203 citation statements)
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“…The organic cations do not influence the charge of Na + in any systematic manner. The obtained results are in qualitative concordance with the insights obtained for similar systems using accurate ab initio methods with significantly large basis sets [30][31][32]. The statistical processing of charges (Table 2) reveals small thermal fluctuations of this property.…”
Section: Resultssupporting
confidence: 90%
“…The organic cations do not influence the charge of Na + in any systematic manner. The obtained results are in qualitative concordance with the insights obtained for similar systems using accurate ab initio methods with significantly large basis sets [30][31][32]. The statistical processing of charges (Table 2) reveals small thermal fluctuations of this property.…”
Section: Resultssupporting
confidence: 90%
“…[3][4][5] Despite an unprecedentedly detailed description of various structural and dynamical properties that can be accessible from molecular simulations, analysis of the results of such simulations is very often based solely on the radial distribution functions (RDFs) between centers of mass. [6][7][8][9][10] Moreover, many seminal computational studies on ILs have been performed either on a single IL or on a rather narrow family of systems, e.g., chlorides, for the sake of computational efficiency, while the results have been presented as universally applicable. 3,[11][12] However, such claims can turn out to be questionable.…”
Section: Introductionmentioning
confidence: 99%
“…The good performance of this method was proven for a variety of room-temperature ionic liquids representing pyridinium and imidazolium M a n u s c r i p t families. [29,[43][44][45] The simulated AAILs can be compared to one another to derive qualitative insights into this novel class of ionic compounds.…”
Section: Resultsmentioning
confidence: 99%
“…We applied this approximation successfully in Ref. [29,[43][44][45] and obtained trustworthy predictions of structure and transport properties. Recall that only a single cation-anion coordination site was suggested by DFT calculations.…”
Section: Possible Pitfallsmentioning
confidence: 91%