Entropy of single-file water in (6,6) carbon nanotubes

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Entropy of single-file water in (6,6) carbon nanotubes.

We used molecular dynamics simulations to investigate the thermodynamics of filling of a (6,6) open carbon nanotube (diameter D = 0.806 nm) solvated in TIP3P water over a temperature range from 280 K to 320 K at atmospheric pressure. In simulations of tubes with slightly weakened carbon-water attractive interactions, we observed multiple filling and emptying events. From the water occupancy sta...

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

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 ea...

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ژورنال

عنوان ژورنال: The Journal of Chemical Physics

سال: 2012

ISSN: 0021-9606,1089-7690

DOI: 10.1063/1.4737842