scholarly journals Polarizable MD simulations of ionic liquids: How does additional charge transfer change the dynamics?

2020 ◽  
Vol 22 (2) ◽  
pp. 467-477 ◽  
Author(s):  
Christian Schröder ◽  
Alex Lyons ◽  
Steven W. Rick
Keyword(s):  
Ionic Liquids ◽  
Charge Transfer ◽  
Md Simulations ◽  
Scaling Effects ◽  
New Model ◽  
Additional Charge

A new model for treating charge transfer in ionic liquids is developed and applied to 1-ethyl-3-methylimidazolium tetrafluoroborate. The model allows for us to examine the roles of charge transfer, polarizability, and charge scaling effects on the dynamics of ionic liquids.

Charge Transfer and Polarisability in Ionic Liquids

2021 ◽  
Author(s):  
Frederik Philippi ◽  
Kateryna Goloviznina ◽  
Zheng Gong ◽  
Sascha Gehrke ◽  
Barbara Kirchner ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Charge Transfer ◽  
Dynamic Properties ◽  
Md Simulations ◽  
Classical Molecular Dynamics

The practical use of ionic liquids (ILs) is benefiting from a growing understanding of the underpinning structural and dynamic properties, facilitated through classical molecular dynamics (MD) simulations. The predictive and...

Molecular Dynamics Study Of Si/Si3N4 Interface

1996 ◽  
Vol 446 ◽  
Author(s):  
Martina E. Bachlechner ◽  
Ingvar Ebbsjö ◽  
Rajiv K. Kalia ◽  
Priya Vashishta
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Charge Transfer ◽  
Md Simulations ◽  
Electronic Structure Calculations ◽  
Interface Structure ◽  
Bond Bending ◽  
Three Body ◽  
Structure Calculations ◽  
Weber Potential

AbstractStructural correlations at the Si(111)/Si3N4(0001) interface are studied using the molecular dynamics (MD) method. In the bulk, Si is described by the Stillinger-Weber potential and Si3N4 by an interaction potential which contains two-body (steric, Coulomb, electronic polarizabilities) and three-body (bond bending and stretching) terms. At the interface, the charge transfer from silicon to nitrogen is taken from LCAO electronic structure calculations. Using these Si, Si3N4 and interface interactions in MD simulations, the interface structure (atomic positions, bond lengths, and bond angles) is determined. Results for fracture in silicon are also presented.

Tuning of luminescence color of π-conjugated liquid crystals through co-assembly with ionic liquids

2017 ◽  
Vol 5 (38) ◽  
pp. 9972-9978 ◽  
Author(s):  
Masato Mitani ◽  
Masafumi Yoshio ◽  
Takashi Kato
Keyword(s):  
Ionic Liquids ◽  
Charge Transfer ◽  
Liquid Crystals ◽  
Intramolecular Charge Transfer ◽  
Supramolecular Assembly ◽  
Luminescence Color

Excited intramolecular charge transfer states affect luminescence color of the supramolecular assembly formed by amphiphilic liquid crystals and ionic liquids.

scholarly journals Insight into molecular-level interactions between imidazolium-based ionic liquids and cellulose combining NMR, SAXS and MD simulations

2019 ◽  
Vol 75 (a1) ◽  
pp. a268-a268
Author(s):  
Aparna Annamraju ◽  
Nicholas D. Smith ◽  
Loukas Petridis ◽  
Hugh O'Neill ◽  
Sai Venkatesh Pingali ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Molecular Level ◽  
Md Simulations ◽  
Insight Into

scholarly journals Automated generation of radical species in crystalline carbohydrate using ab initio MD simulations

2014 ◽  
Vol 16 (32) ◽  
pp. 17196-17205 ◽  
Author(s):  
Siv G. Aalbergsjø ◽  
Ewald Pauwels ◽  
Andy Van Yperen-De Deyne ◽  
Veronique Van Speybroeck ◽  
Einar Sagstuen
Keyword(s):  
Charge Transfer ◽  
Hydrogen Bonds ◽  
Ab Initio ◽  
Md Simulations ◽  
Radical Species ◽  
Automated Generation ◽  
Ab Initio Md

Stabilization of radical products is connected to charge transfer along hydrogen bonds.

scholarly journals Effect of the Ratio between Ionic Liquids [BMIM]Br and [BMIM][BF4] on the Charge Transfer of Br-

2013 ◽  
Vol 29 (08) ◽  
pp. 1618-1622
Author(s):  
MA Jing-Yuan ◽  
◽  
ZOU Yang ◽  
JIANG Zheng ◽  
HUANG Yu-Ying
Keyword(s):  
Ionic Liquids ◽  
Charge Transfer

An inelastic neutron scattering, Raman, far-infrared, and molecular dynamics study of the intermolecular dynamics of two ionic liquids

2020 ◽  
Vol 22 (16) ◽  
pp. 9074-9085 ◽  
Author(s):  
Thamires A. Lima ◽  
Vitor H. Paschoal ◽  
Rafael S. Freitas ◽  
Luiz F. O. Faria ◽  
Zhixia Li ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Power Spectrum ◽  
Neutron Scattering ◽  
Inelastic Neutron Scattering ◽  
Far Infrared ◽  
Md Simulations ◽  
Inelastic Neutron ◽  
Tetraalkylammonium Cations

The THz dynamics of ionic liquids based on tetraalkylammonium cations were investigated by a combined usage of inelastic neutron scattering (INS), Raman, and far-infrared (FIR) spectroscopies and the power spectrum calculated by molecular dynamics (MD) simulations.

Electron Photodetachment from Iodide in Ionic Liquids through Charge-Transfer-to-Solvent Band Excitation†

2007 ◽  
Vol 111 (18) ◽  
pp. 4770-4774 ◽  
Author(s):  
Ryuzi Katoh ◽  
Yoichi Yoshida ◽  
Yosuke Katsumura ◽  
Kenji Takahashi
Keyword(s):  
Ionic Liquids ◽  
Charge Transfer ◽  
Electron Photodetachment

The effect of imidazolium cations on the structure and activity of the Candida antarctica Lipase B enzyme in ionic liquids

2016 ◽  
Vol 18 (32) ◽  
pp. 22062-22069 ◽  
Author(s):  
Ho Shin Kim ◽  
Doyoung Eom ◽  
Yoon-Mo Koo ◽  
Yaroslava G. Yingling
Keyword(s):  
Experimental Data ◽  
Ionic Liquids ◽  
Md Simulations ◽  
Candida Antarctica ◽  
Candida Antarctica Lipase B ◽  
Enzyme Structure ◽  
Candida Antarctica Lipase ◽  
Lipase B ◽  
Imidazolium Cations ◽  
Structure And Activity

To understand how cations affect the enzyme structure and activity of Candida antarctica Lipase B, we performed MD simulations of CALB in four types of ionic liquids with varying sizes of cations and correlated the results with the experimental data.

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