Literature DB >> 18633489

Modelling room temperature ionic liquids.

B L Bhargava1, Sundaram Balasubramanian, Michael L Klein.   

Abstract

Room temperature ionic liquids (IL) composed of organic cations and inorganic anions are already being utilized for wide-ranging applications in chemistry. Complementary to experiments, computational modelling has provided reliable details into the nature of their interactions. The intra- and intermolecular structures, dynamic and transport behaviour and morphologies of these novel liquids have also been explored using simulations. The current status of molecular modelling studies is presented along with the prognosis for future work in this area.

Year:  2008        PMID: 18633489     DOI: 10.1039/b805384g

Source DB:  PubMed          Journal:  Chem Commun (Camb)        ISSN: 1359-7345            Impact factor:   6.222


  5 in total

1.  Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields.

Authors:  Dmitry Bedrov; Jean-Philip Piquemal; Oleg Borodin; Alexander D MacKerell; Benoît Roux; Christian Schröder
Journal:  Chem Rev       Date:  2019-05-29       Impact factor: 60.622

2.  Ionic liquids: just Molten salts after all?

Authors:  Hon Man Yau; Si Jia Chan; Stephen R D George; James M Hook; Anna K Croft; Jason B Harper
Journal:  Molecules       Date:  2009-07-13       Impact factor: 4.411

Review 3.  Computational Insights into Materials and Interfaces for Capacitive Energy Storage.

Authors:  Cheng Zhan; Cheng Lian; Yu Zhang; Matthew W Thompson; Yu Xie; Jianzhong Wu; Paul R C Kent; Peter T Cummings; De-En Jiang; David J Wesolowski
Journal:  Adv Sci (Weinh)       Date:  2017-04-24       Impact factor: 16.806

4.  Polarizable ab initio QM/MM Study of the Reaction Mechanism of N-tert-Butyloxycarbonylation of Aniline in [EMIm][BF₄].

Authors:  Erik Antonio Vázquez-Montelongo; José Enrique Vázquez-Cervantes; G Andrés Cisneros
Journal:  Molecules       Date:  2018-10-31       Impact factor: 4.411

5.  Current Status of AMOEBA-IL: A Multipolar/Polarizable Force Field for Ionic Liquids.

Authors:  Erik Antonio Vázquez-Montelongo; José Enrique Vázquez-Cervantes; G Andrés Cisneros
Journal:  Int J Mol Sci       Date:  2020-01-21       Impact factor: 5.923

  5 in total

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