Ab initio molecular dynamics simulations investigating proton transfer in perfluorosulfonic acid functionalized carbon nanotubes

2010 ◽  
Vol 12 (31) ◽  
pp. 8728 ◽  
Author(s):  
Bradley F. Habenicht ◽  
Stephen J. Paddison ◽  
Mark E. Tuckerman
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Proton Transfer ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Ab Initio Molecular Dynamics ◽  
Perfluorosulfonic Acid ◽  
Functionalized Carbon Nanotubes ◽  
Dynamics Simulations

Ab initio molecular dynamics simulations of aqueous triflic acid confined in carbon nanotubes

2014 ◽  
Vol 16 (31) ◽  
pp. 16465-16479 ◽  
Author(s):  
Jeffrey K. Clark II ◽  
Bradley F. Habenicht ◽  
Stephen J. Paddison
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Surface Chemistry ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Ab Initio Molecular Dynamics ◽  
Triflic Acid ◽  
Proton Dissociation ◽  
Dynamics Simulations

AIMD simulations were performed to explore proton dissociation and transfer of triflic acid at low hydration levels confined within carbon nanotubes with different surface chemistry and channel dimensions.

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