Journal ArticleDOI
CL&P: A generic and systematic force field for ionic liquids modeling
TLDR
In this article, the authors review the process that led to the development of one of the most widely used force fields in the area of ionic liquids modeling, analyze its subsequent expansions and alternative models, and consider future routes of improvement to overcome present limitations.Abstract:
In this account, we review the process that led to the development of one of the most widely used force fields in the area of ionic liquids modeling, analyze its subsequent expansions and alternative models, and consider future routes of improvement to overcome present limitations. This includes the description and discussion of (1) the rationale behind the generic and systematic character of the Canongia Lopes & Padua (CLP (2) the families of ionic liquids that have been (and continue to be) parameterized over the years and those that are the most challenging both in theoretical and applied terms; (3) the steps that lead to a correct parameterization of each type of ion and its homologous family, with special emphasis on the correct modeling of their flexibility and charge distribution; (4) the validation processes of the CLP and finally (5) the compromises that have to be attained when choosing between generic or specific force fields, coarse-grain or atomistic models, and polarizable or non-polarizable methods. The application of the CL&P and other force fields to the study of ionic liquids using quantum- and statistical-mechanics methods has led to the discovery and analysis of the unique nature of their liquid phases, that is, the notion that ionic liquids are nano-segregated fluids with structural and dynamic heterogeneities at the nanoscopic scale. This successful contribution of theoretical chemistry to the field of ionic liquids will also serve as a guide throughout the ensuing discussion.read more
Citations
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Journal ArticleDOI
Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields.
Dmitry Bedrov,Jean-Philip Piquemal,Oleg Borodin,Alexander D. MacKerell,Benoît Roux,Christian Schröder +5 more
TL;DR: This manuscript compares simulations using polarizable and nonpolarizable models for several classes of ionic systems, discussing the underlying physics that each approach includes or ignores, implications for implementation and computational efficiency, and the accuracy of properties predicted by these methods compared to experiments.
Journal ArticleDOI
Vibrational Spectroscopy of Ionic Liquids
TL;DR: The conceptual basis of theoretical frameworks which have been used to interpret vibrational spectra of ionic liquids are reviewed, helping the reader to distinguish the scope of application of different methods of calculation.
Journal ArticleDOI
Structure and aggregation in the 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ionic liquid homologous series.
Karina Shimizu,Karina Shimizu,Carlos E. S. Bernardes,José N. Canongia Lopes,José N. Canongia Lopes +4 more
TL;DR: A new comprehensive Molecular Dynamics study using large simulation boxes has been performed in order to complete and extend the structural analysis on the mesoscopic segregation observed in the ionic liquids of the 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide homologous series.
Journal ArticleDOI
Understanding the role of co-solvents in the dissolution of cellulose in ionic liquids
Jean-Michel Andanson,Jean-Michel Andanson,Emilie Bordes,Emilie Bordes,Julien Devémy,Julien Devémy,Fabrice Leroux,Fabrice Leroux,Agilio A. H. Padua,Agilio A. H. Padua,Margarida F. Costa Gomes,Margarida F. Costa Gomes +11 more
TL;DR: In this paper, the dissolution of microcrystalline cellulose in 1-butyl-3-methylimidazolium acetate [C4C1Im][OAc] was studied using a solid-liquid equilibrium method based on polarized-light optical microscopy from 30 to 100 °C.
Journal ArticleDOI
Partial breaking of the Coulombic ordering of ionic liquids confined in carbon nanopores
Ryusuke Futamura,Taku Iiyama,Yuma Takasaki,Yury Gogotsi,Yury Gogotsi,Mark J. Biggs,Mathieu Salanne,Mathieu Salanne,Julie Ségalini,Patrice Simon,Patrice Simon,Patrice Simon,Katsumi Kaneko +12 more
TL;DR: It is shown that Coulombic ordering reduces when the pores can only accommodate a single layer of ions, and equally-charged ion pairs are formed due to the induction of an electric potential of opposite sign in the carbon pore walls.
References
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Journal ArticleDOI
CO2 Capture by a Task-Specific Ionic Liquid
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Journal ArticleDOI
The distillation and volatility of ionic liquids
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TL;DR: It is demonstrated that some selected families of commonly used aprotic ionic liquids can be distilled at 200–300 °C and low pressure, with concomitant recovery of significant amounts of pure substance, will permit these currently excluded applications to be realized.