Molecular Dynamics Simulation of Pervaporation of an Ethanol–Water Mixture on a Hybrid Silicon Oxide Membrane

2018 ◽  
Vol 56 (1) ◽  
pp. 70-76 ◽  
Author(s):  
A. V. Klinov ◽  
I. P. Anashkin ◽  
R. R. Akberov
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Silicon Oxide ◽  
Dynamics Simulation ◽  
Water Mixture ◽  
Hybrid Silicon ◽  
Oxide Membrane

MOLECULAR DYNAMICS SIMULATION ON THE STRUCTURE AND DYNAMICS OF WATER IN THE 1-BUTYL-3-METHYLIMIDAZOLIUM TETRAFLUOROBORATE/WATER MIXTURE

2010 ◽  
Vol 09 (03) ◽  
pp. 573-584 ◽  
Author(s):  
GUOCAI TIAN ◽  
JIAN LI
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Pure Water ◽  
Molar Fraction ◽  
Blue Shift ◽  
Dynamics Simulation ◽  
Water Molecules ◽  
Water Mixture ◽  
Structure And Dynamics ◽  
Hydrogen Bond Interactions

The micro-structure, and IR spectrum of water molecules in 1-butyl-3-methylimi- dazolium tetrafluoroborate( [Bmim]BF4 )/water mixture with different concentrations (x1 = 25.0%, 50.0%, 75.0%, and 90.0%) were studied with molecular dynamics simulation at room temperature. It was shown that water molecules tend to be isolated from each other in mixtures with more ions than water molecules in pure water. With the increase of the molar fraction of water in the mixture, the rotation bands and the bending bands of water display red shift from 566.2 to 651.4 cm-1 and from 1638.4 to 1683.2 cm-1 respectively, whereas the O–H stretch bands show blue shift from 3519.8 to 3452 cm-1, which agree well with the experimental results. This suggests that the molecules are hindered and their motions are difficult and slow, due to the hydrogen-bond interactions and the inharmonic interactions between the inter- or intra-molecular modes of water molecules.

scholarly journals Molecular dynamics simulation of the interaction of ethanol-water mixture with a Pt surface

2011 ◽  
Vol 03 (12) ◽  
pp. 1011-1021 ◽  
Author(s):  
Kholmirzo Kholmurodov ◽  
Ermuhammad Dushanov ◽  
Kenji Yasuoka ◽  
Hagar Khalil ◽  
Ahmed Galal ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Water Mixture

scholarly journals 3P146 Structural analysis of alcohol-water mixture by molecular dynamics simulation

2005 ◽  
Vol 45 (supplement) ◽  
pp. S240
Author(s):  
H. Nagai ◽  
T. Tomizawa ◽  
H. Kobayashi ◽  
Y. Seki ◽  
K. Soda
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Structural Analysis ◽  
Dynamics Simulation ◽  
Water Mixture ◽  
Alcohol Water

Molecular dynamics simulation of the n-octacosane-water mixture confined in hydrophilic and hydrophobic mesopores: The effect of oxygenates

2020 ◽  
Vol 526 ◽  
pp. 112816
Author(s):  
Konstantinos D. Papavasileiou ◽  
Loukas D. Peristeras ◽  
Jiaqi Chen ◽  
Gerard P. van der Laan ◽  
Indranil Rudra ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Water Mixture
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