On the thermodynamics of carbon nanotube single-file water loading: free energy, energy and entropy calculations

2014 ◽  
Vol 16 (11) ◽  
pp. 5119-5128 ◽  
Author(s):  
Jose Antonio Garate ◽  
Tomas Perez-Acle ◽  
Chris Oostenbrink
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Free Energy ◽  
Carbon Nanotube ◽  
Molecular Dynamics Simulations ◽  
Free Energy Calculations ◽  
Energy Calculations ◽  
Water Loading ◽  
Single File ◽  
Dynamics Simulations

Single-file water chains confined in carbon nanotubes are studied using molecular dynamics simulations and free energy calculations to characterize the pore loading in terms of energy, entropy and free energy.

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