scholarly journals Atomistic Force Field for Pyridinium-Based Ionic Liquids: Reliable Transport Properties

2014 ◽  
Vol 118 (36) ◽  
pp. 10716-10724 ◽  
Author(s):  
Iuliia V. Voroshylova ◽  
Vitaly V. Chaban
Keyword(s):  
Ionic Liquids ◽  
Force Field ◽  
Transport Properties ◽  
Reliable Transport

A new force field model for the simulation of transport properties of imidazolium-based ionic liquids

2011 ◽  
Vol 13 (17) ◽  
pp. 7910 ◽  
Author(s):  
Vitaly V. Chaban ◽  
Iuliia V. Voroshylova ◽  
Oleg N. Kalugin
Keyword(s):  
Ionic Liquids ◽  
Force Field ◽  
Transport Properties ◽  
Field Model

Molecular simulations of imidazolium-based tricyanomethanide ionic liquids using an optimized classical force field

2016 ◽  
Vol 18 (9) ◽  
pp. 6850-6860 ◽  
Author(s):  
Niki Vergadou ◽  
Eleni Androulaki ◽  
Jörg-Rüdiger Hill ◽  
Ioannis G. Economou
Keyword(s):  
Ionic Liquids ◽  
Force Field ◽  
Transport Properties ◽  
Molecular Simulations

An atomistic force field is optimized to accurately predict the equilibrium and transport properties of technologically important imidazolium-based tricyanomethanide ionic liquids.

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

Thermal, Rheological, and Ion-Transport Properties of Phosphonium-Based Ionic Liquids

2011 ◽  
Vol 115 (47) ◽  
pp. 13829-13835 ◽  
Author(s):  
Matthew D. Green ◽  
Christian Schreiner ◽  
Timothy E. Long
Keyword(s):  
Ionic Liquids ◽  
Ion Transport ◽  
Transport Properties
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