Issue 11, 2014

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

Abstract

Single-file water chains confined in carbon nanotubes have been extensively studied using molecular dynamics simulations. Specifically, the pore loading process of periodic (6,6) and (5,5) single-walled carbon nanotubes was thermodynamically characterized by means of free-energy calculations at every loading state and compared to bulk water employing thermodynamic cycles. Long simulations of each end-state allowed for the partitioning of the free energy into its energetic and entropic components. The calculations revealed that the initial loading states are dominated by entropic (both translational and rotational) components, whereas the latter stages are energetically driven by strong dipolar interactions among the water molecules in the file.

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

Supplementary files

Article information

Article type
Paper
Submitted
28 Oct 2013
Accepted
14 Jan 2014
First published
16 Jan 2014

Phys. Chem. Chem. Phys., 2014,16, 5119-5128

Author version available

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

J. A. Garate, T. Perez-Acle and C. Oostenbrink, Phys. Chem. Chem. Phys., 2014, 16, 5119 DOI: 10.1039/C3CP54554G

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