Probing relaxation models by means of Fast Field-Cycling relaxometry, NMR spectroscopy and molecular dynamics simulations: Detailed insight into the translational and rotational dynamics of a protic ionic liquid

2020 ◽  
Vol 319 ◽  
pp. 114207
Author(s):  
Viviane Overbeck ◽  
Benjamin Golub ◽  
Henning Schröder ◽  
Andreas Appelhagen ◽  
Dietmar Paschek ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Nmr Spectroscopy ◽  
Rotational Dynamics ◽  
Protic Ionic Liquid ◽  
Field Cycling ◽  
Dynamics Simulations ◽  
Fast Field ◽  
Insight Into ◽  
Relaxation Models

Molecular-level insights into the structures, dynamics, and hydrogen bonds of ethylammonium nitrate protic ionic liquid at the liquid–vacuum interface

2020 ◽  
Vol 22 (24) ◽  
pp. 13780-13789
Author(s):  
Qin Huang ◽  
Yiping Huang ◽  
Yi Luo ◽  
Li Li ◽  
Guobing Zhou ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Hydrogen Bonds ◽  
Molecular Dynamics Simulations ◽  
Molecular Level ◽  
Mutual Relationship ◽  
Protic Ionic Liquid ◽  
Vacuum Interface ◽  
Ethylammonium Nitrate ◽  
Dynamics Simulations

Molecular dynamics simulations have been used to systematically explore the structures, dynamics, and hydrogen bonds of ethylammonium nitrate (EAN) protic ionic liquid and their mutual relationship at the liquid–vacuum interface.

scholarly journals Molecular dynamics involving proton exchange of a protic ionic liquid–water mixture studied by NMR spectroscopy

2019 ◽  
Vol 21 (39) ◽  
pp. 22014-22021 ◽  
Author(s):  
Mohammad Hasani ◽  
Lars Nordstierna ◽  
Anna Martinelli
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Nmr Spectroscopy ◽  
Liquid Water ◽  
Translational Diffusion ◽  
Proton Exchange ◽  
Water Mixture ◽  
Protic Ionic Liquid ◽  
Proton Conducting ◽  
Proton Dynamics

Detailed characterisation of proton dynamics in proton conducting electrolytes is crucial in the design of improved ones. We focus on proton exchange and its effect on the proton's translational diffusion in search for desirable anomalies.

A combined LX-NMR and molecular dynamics investigation of the bulk and local structure of ionic liquid crystals

Soft Matter ◽  
2019 ◽  
Vol 15 (22) ◽  
pp. 4486-4497 ◽  
Author(s):  
Maria Enrica Di Pietro ◽  
Tommaso Margola ◽  
Giorgio Celebre ◽  
Giuseppina De Luca ◽  
Giacomo Saielli
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Liquid Crystals ◽  
Nmr Spectroscopy ◽  
Molecular Dynamics Simulations ◽  
Local Structure ◽  
Structural Information ◽  
Ionic Liquid Crystals ◽  
Dynamics Simulations ◽  
Unique Power

The unique power of NMR spectroscopy in anisotropic media (LX-NMR) as a tool to obtain local and bulk structural information, combined with the effectiveness of molecular dynamics simulations at the atomistic level, shows very attractive potentialities for the study of Ionic Liquid Crystals.

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