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All-Atom Models of Ionic Liquids

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Encyclopedia of Ionic Liquids

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All-Atom Force Fields: in medio stat virtus

Molecular simulation has contributed enormously to our understanding of ionic liquids. This is a recent class of organic salts that are liquid and stable near room temperature, for which no previous extensive body of experimental data on physical and chemical properties was available. Therefore, simulation has provided not only molecular-level interpretation of new experimental information, but has contributed with predictions and with discoveries made in silico, later verified by experiments [1,2,3]. Molecular dynamics (MD) is more generally applicable to a variety of systems and problems than Monte Carlo simulation, so MD has been employed in most computational studies of ionic liquids. Molecular simulations can be carried out using interaction forces calculated essentially at three different levels of description of the molecules or materials under study.

At the electronic structure level, density functional theory (DFT) is used to...

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Authors and Affiliations

  1. Laboratoire de Chimie, École Normale Supérieure de Lyon, Lyon, France

    Agílio A. H. Pádua

Authors
  1. Agílio A. H. Pádua
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Correspondence to Agílio A. H. Pádua .

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Editors and Affiliations

  1. Institute of Process Engineering, Chinese Academy of Science, Institute of Process Engineering, Beijing, China

    Suojiang Zhang

Section Editor information

  1. Huazhong University of Science and Technology (HUST), Wuhan, China

    Guang Feng

  2. Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, USA

    Peter T. Cummings

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Pádua, A.A.H. (2021). All-Atom Models of Ionic Liquids. In: Zhang, S. (eds) Encyclopedia of Ionic Liquids. Springer, Singapore. https://doi.org/10.1007/978-981-10-6739-6_61-1

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  • DOI: https://doi.org/10.1007/978-981-10-6739-6_61-1

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  • Print ISBN: 978-981-10-6739-6

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