Rotational and translational dynamics and their relation to hydrogen bond lifetimes in an ionic liquid by means of NMR relaxation time experiments and molecular dynamics simulation

2018 ◽  
Vol 148 (19) ◽  
pp. 193843 ◽  
Author(s):  
Anne Strate ◽  
Jan Neumann ◽  
Viviane Overbeck ◽  
Anne-Marie Bonsa ◽  
Dirk Michalik ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Ionic Liquid ◽  
Relaxation Time ◽  
Molecular Dynamics Simulation ◽  
Nmr Relaxation ◽  
Dynamics Simulation ◽  
Nmr Relaxation Time

Molecular Dynamics Simulation of Thermodynamic Properties for CO2/Ionic Liquid Systems

2009 ◽  
Vol 25 (11) ◽  
pp. 2291-2295
Author(s):  
WANG Wei-Bin ◽  
◽  
◽  
YIN Jian-Zhong ◽  
SUN Li-Hua ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulation ◽  
Thermodynamic Properties ◽  
Dynamics Simulation ◽  
Liquid Systems

scholarly journals An electric double layer structure and differential capacitance at the electrode interface of tributylmethylammonium bis(trifluoromethanesulfonyl)amide studied using a molecular dynamics simulation

2020 ◽  
Vol 22 (9) ◽  
pp. 5198-5210 ◽  
Author(s):  
Seiji Katakura ◽  
Naoya Nishi ◽  
Kazuya Kobayashi ◽  
Ken-ichi Amano ◽  
Tetsuo Sakka
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulation ◽  
Quaternary Ammonium ◽  
Electric Double Layer ◽  
Layer Structure ◽  
Differential Capacitance ◽  
Dynamics Simulation ◽  
Double Layer Structure ◽  
Electrode Interface

A molecular dynamics simulation at the electrode interface of a quaternary ammonium ionic liquid, tributylmethylammonium bis(trifluoromethanesulfonyl)amide ([N1444+][TFSA−]), has been performed.

Molecular Dynamics of Cellulose-Water Systems Investigated by NMR Relaxation Method

Holzforschung ◽  
2000 ◽  
Vol 54 (5) ◽  
pp. 501-504 ◽  
Author(s):  
K. Banas ◽  
B. Blicharska ◽  
W. Dietrich ◽  
M. Kluza
Keyword(s):  
Molecular Dynamics ◽  
Relaxation Time ◽  
Nmr Relaxation ◽  
Relaxation Method ◽  
Water Systems ◽  
Motion Model ◽  
Cellulose Pulp ◽  
Time Dependencies ◽  
Nmr Relaxation Time ◽  
Different Origin

Summary On the basis of the proton NMR relaxation time dependencies on temperature and frequency in cellulose pulp a simple two-motion model of molecular dynamics has been proposed. The parameters, activation energies and correlation times, describing the model may be correlated with structure features such as level of crystallinity of cellulose with different origin, as well as degree of paper devastation.

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