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2012 ◽  
Vol 30 ◽  
pp. 122-126 ◽  
Author(s):  
S. Wu ◽  
M.J. Kramer ◽  
X.W. Fang ◽  
S.Y. Wang ◽  
C.Z. Wang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Simulation Study ◽  
Short Range ◽  
Short Range Order ◽  
Range Order ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics

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

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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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2018 ◽  
Vol 51 (24) ◽  
pp. 245201
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Maomao Gong ◽  
Wenxiu Dong ◽  
Zhenjie Shen ◽  
Enliang Wang ◽  
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Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics
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