A novel united-atom force field for imidazolium-based ionic liquids

2006 ◽  
Vol 8 (9) ◽  
pp. 1096 ◽  
Author(s):  
Zhiping Liu ◽  
Xiaoping Wu ◽  
Wenchuan Wang
Keyword(s):  
Ionic Liquids ◽  
Force Field

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>

Tuning force field parameters of ionic liquids using machine learning techniques

2021 ◽  
Vol 200 ◽  
pp. 110759
Author(s):  
Rafikul Islam ◽  
Md Fauzul Kabir ◽  
Saugato Rahman Dhruba ◽  
Khurshida Afroz
Keyword(s):  
Machine Learning ◽  
Ionic Liquids ◽  
Force Field ◽  
Machine Learning Techniques ◽  
Learning Techniques ◽  
Force Field Parameters

A force field for bio-polymers in ionic liquids (BILFF) – part 1: [EMIm][OAc]/water mixtures

2021 ◽  
Author(s):  
Eliane Roos ◽  
Martin Brehm
Keyword(s):  
Ionic Liquids ◽  
Hydrogen Bonds ◽  
Force Field ◽  
Force Field Parameters

We present BILFF, a force field for bio-polymers in ionic liquids, optimized to accurately describe hydrogen bonds. In the first part, we introduce force field parameters for mixtures of 1-ethyl-3-methylimidazolium acetate ([EMIm][OAc]) with water.

A Force Field for Molecular Simulation of Tetrabutylphosphonium Amino Acid Ionic Liquids

2007 ◽  
Vol 111 (25) ◽  
pp. 7078-7084 ◽  
Author(s):  
Guohui Zhou ◽  
Xiaomin Liu ◽  
Suojiang Zhang ◽  
Guangren Yu ◽  
Hongyan He
Keyword(s):  
Ionic Liquids ◽  
Amino Acid ◽  
Force Field ◽  
Molecular Simulation
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