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

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>

scholarly journals Structure and dynamics of room temperature ionic liquids with bromide anion: results from 81 Br NMR spectroscopy

2015 ◽  
Vol 53 (5) ◽  
pp. 369-378 ◽  
Author(s):  
Takatsugu Endo ◽  
Mamoru Imanari ◽  
Yuki Hidaka ◽  
Hiroko Seki ◽  
Keiko Nishikawa ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Nmr Spectroscopy ◽  
Room Temperature ◽  
Room Temperature Ionic Liquids ◽  
Bromide Anion ◽  
Structure And Dynamics

Developments in mycotoxin analysis: an update for 2015-2016

2017 ◽  
Vol 10 (1) ◽  
pp. 5-29 ◽  
Author(s):  
F. Berthiller ◽  
C. Brera ◽  
M.H. Iha ◽  
R. Krska ◽  
V.M.T. Lattanzio ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Liquid Chromatography ◽  
Critical Review ◽  
Analytical Methods ◽  
Ergot Alkaloids ◽  
Sampling Strategies ◽  
Liquid Chromatography Mass Spectrometry ◽  
Recent Developments ◽  
Mycotoxin Analysis

This review summarises developments in the determination of mycotoxins over a period between mid-2015 and mid-2016. Analytical methods to determine aflatoxins, Alternaria toxins, ergot alkaloids, fumonisins, ochratoxins, patulin, trichothecenes and zearalenone are covered in individual sections. Advances in proper sampling strategies are discussed in a dedicated section, as are methods used to analyse botanicals and spices and newly developed liquid chromatography mass spectrometry based multi-mycotoxin methods. This critical review aims to briefly discuss the most important recent developments and trends in mycotoxin determination as well as to address limitations of presented methodologies.

Metal-Based Ionic Liquids in Oxidative Desulfurization: A Critical Review

2021 ◽  
Vol 55 (3) ◽  
pp. 1419-1435
Author(s):  
Fen Liu ◽  
Jiang Yu ◽  
Abdul Basit Qazi ◽  
Li Zhang ◽  
Xueke Liu
Keyword(s):  
Ionic Liquids ◽  
Critical Review ◽  
Oxidative Desulfurization

Impact of Ionic Liquids on the Structure and Dynamics of Collagen

2018 ◽  
Vol 122 (3) ◽  
pp. 1060-1065 ◽  
Author(s):  
Aafiya Tarannum ◽  
Alina Adams ◽  
Bernhard Blümich ◽  
Nishter Nishad Fathima
Keyword(s):  
Ionic Liquids ◽  
Structure And Dynamics
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