Investigation of the inter-molecular dynamics of non-dipolar molecules using the rotational velocity correlation function

1975 ◽  
Vol 71 ◽  
pp. 71 ◽  
Author(s):  
Myron Evans
Keyword(s):  
Molecular Dynamics ◽  
Correlation Function ◽  
Rotational Velocity ◽  
Velocity Correlation ◽  
Dipolar Molecules ◽  
Velocity Correlation Function

Study on the Structure and Spectrum of Water in 1-Ethyl-3-Methylimidazolium Tetrafluoroborate Ionic Liquids

2011 ◽  
Vol 271-273 ◽  
pp. 92-97
Author(s):  
Guo Cai Tian ◽  
Zhi Liang Jiao ◽  
Ya Dong Li
Keyword(s):  
Molecular Dynamics ◽  
Distribution Function ◽  
Correlation Function ◽  
Ionic Liquids ◽  
Blue Shift ◽  
Water Molecules ◽  
Water Mixture ◽  
Velocity Correlation ◽  
Velocity Correlation Function ◽  
Dynamics Simulations

Various 1-ethyl-3-methylimidazolium tetrafluoroborate ([Emim]BF4)/water mixture with varying concentrations were studied by molecular dynamics simulations. The radial distribution function, the power spectrum velocity-velocity correlation function were calculated to reveal the microstructure and the IR spectrum. In both liquids, with the concentration of water in the mixture increase, the rotation bands and the bending bands of water are red shift whereas the O-H stretch bands are blue shift. It was found that the molecular rotation motions become slower as the proportion of water increases and water molecules tend to be isolated from each other in mixtures with more ions than water molecules. It was shown that water molecules tend to be isolated from each other in mixtures with more ions than water molecules in both liquids.

Negative tails in the velocity correlation function of supercooled liquids

2003 ◽  
Vol 119 (18) ◽  
pp. 9661-9666 ◽  
Author(s):  
Alberto De Santis ◽  
Alessandro Ercoli ◽  
Dario Rocca
Keyword(s):  
Correlation Function ◽  
Supercooled Liquids ◽  
Velocity Correlation ◽  
Velocity Correlation Function
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