Water hydrogen-bonding structure and dynamics near lipid multibilayer surface: Molecular dynamics simulation study with direct experimental comparison

2019 ◽  
Vol 151 (11) ◽  
pp. 114705 ◽  
Author(s):  
Euihyun Lee ◽  
Achintya Kundu ◽  
Jonggu Jeon ◽  
Minhaeng Cho
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Experimental Comparison ◽  
Bonding Structure ◽  
Structure And Dynamics ◽  
Water Hydrogen

Dissolution of cellulose in ionic liquids: an ab initio molecular dynamics simulation study

2014 ◽  
Vol 16 (33) ◽  
pp. 17458-17465 ◽  
Author(s):  
Rajdeep Singh Payal ◽  
Sundaram Balasubramanian
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Simulation Study ◽  
Molecular Hydrogen ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations

Dissolution of cellulose in ionic liquids involves breaking of its inter- and intra-molecular hydrogen bonding network, as seen through ab initio molecular dynamics simulations.

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