Refining classical force fields for ionic liquids: theory and application to [MMIM][Cl]

2013 ◽  
Vol 15 (6) ◽  
pp. 2037-2049 ◽  
Author(s):  
Florian Dommert ◽  
Christian Holm
Keyword(s):  
Ionic Liquids ◽  
Force Fields

A Transferable, Polarisable Force Field for Ionic Liquids

2019 ◽  
Author(s):  
Kateryna Goloviznina ◽  
José N. Canongia Lopes ◽  
Margarida Costa Gomes ◽  
Agilio Padua
Keyword(s):  
Ionic Liquids ◽  
Force Field ◽  
Force Fields ◽  
Dipole Moments ◽  
Van Der Waals Interactions ◽  
First Principles Calculations ◽  
Ion Diffusion ◽  
Fixed Integer ◽  
Molecular Compounds ◽  
Induced Dipoles

A general, transferable polarisable force field for molecular simulation of ionic liquids and their mixtures with molecular compounds is developed. This polarisable model is derived from the widely used CL\&P fixed-charge force field that describes most families of ionic liquids, in a form compatible with OPLS-AA, one of the major force fields for organic compounds. Models for ionic liquids with fixed, integer ionic charges lead to pathologically slow dynamics, a problem that is corrected when polarisation effects are included explicitly. In the model proposed here, Drude induced dipoles are used with parameters determined from atomic polarisabilities. The CL\&P force field is modified upon inclusion of the Drude dipoles, to avoid double-counting of polarisation effects. This modification is based on first-principles calculations of the dispersion and induction contributions to the van der Waals interactions, using symmetry-adapted perturbation theory (SAPT) for a set of dimers composed of positive, negative and neutral fragments representative of a wide variety of ionic liquids. The fragment approach provides transferability, allowing the representation of a multitude of cation and anion families, including different functional groups, without need to re-parametrise. Because SAPT calculations are expensive an alternative predictive scheme was devised, requiring only molecular properties with a clear physical meaning, namely dipole moments and atomic polarisabilities. The new polarisable force field, CL\&Pol, describes a broad set set of ionic liquids and their mixtures with molecular compounds, and is validated by comparisons with experimental data on density, ion diffusion coefficients and viscosity. The approaches proposed here can also be applied to the conversion of other fixed-charged force fields into polarisable versions.<br>

Sodium diffusion in ionic liquid-based electrolytes for Na-ion batteries: the effect of polarizable force fields

2020 ◽  
Vol 22 (35) ◽  
pp. 20114-20122
Author(s):  
Arianna Massaro ◽  
Jocasta Avila ◽  
Kateryna Goloviznina ◽  
Ivan Rivalta ◽  
Claudio Gerbaldi ◽  
...  
Keyword(s):  
Ionic Liquid ◽  
Ionic Liquids ◽  
Force Fields ◽  
Sodium Ion ◽  
Sodium Ion Batteries ◽  
Sodium Ions ◽  
Polarizable Force Fields ◽  
Sodium Diffusion

Understanding the transport of sodium ions in ionic liquids is the key to design novel electrolyte materials for sodium-ion batteries.

First-Principles Parametrization of Polarizable Coarse-Grained Force Fields for Ionic Liquids

2018 ◽  
Vol 14 (3) ◽  
pp. 1471-1486 ◽  
Author(s):  
Frank Uhlig ◽  
Johannes Zeman ◽  
Jens Smiatek ◽  
Christian Holm
Keyword(s):  
Ionic Liquids ◽  
First Principles ◽  
Force Fields ◽  
Coarse Grained

scholarly journals Simulations of room temperature ionic liquids: from polarizable to coarse-grained force fields

2015 ◽  
Vol 17 (22) ◽  
pp. 14270-14279 ◽  
Author(s):  
Mathieu Salanne
Keyword(s):  
Ionic Liquids ◽  
Molecular Modelling ◽  
Room Temperature ◽  
Force Fields ◽  
Coarse Grained ◽  
Room Temperature Ionic Liquids ◽  
Recent Advances

This perspective article summarizes the recent advances in the classical molecular modelling of room temperature ionic liquids.

What Far-Infrared Spectra Can Contribute to the Development of Force Fields for Ionic Liquids Used in Molecular Dynamics Simulations

ChemPhysChem ◽  
2009 ◽  
Vol 10 (8) ◽  
pp. 1181-1186 ◽  
Author(s):  
Thorsten Köddermann ◽  
Koichi Fumino ◽  
Ralf Ludwig ◽  
José N. Canongia Lopes ◽  
Agílio A. H. Pádua
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Infrared Spectra ◽  
Force Fields ◽  
Far Infrared ◽  
Dynamics Simulations ◽  
Far Infrared Spectra

Force Fields for Studying the Structure and Dynamics of Ionic Liquids: A Critical Review of Recent Developments

ChemPhysChem ◽  
2012 ◽  
Vol 13 (7) ◽  
pp. 1625-1637 ◽  
Author(s):  
Florian Dommert ◽  
Katharina Wendler ◽  
Robert Berger ◽  
Luigi Delle Site ◽  
Christian Holm
Keyword(s):  
Ionic Liquids ◽  
Critical Review ◽  
Force Fields ◽  
Structure And Dynamics ◽  
Recent Developments
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