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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 attrac...

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Bibliografiske detaljer
Main Authors: Waghe, Aparna, Rasaiah, Jayendran C., Hummer, Gerhard
Format: Artigo
Sprog:Inglês
Udgivet: American Institute of Physics 2012
Fag:
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC3422367/
https://ncbi.nlm.nih.gov/pubmed/22852646
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4737842
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