Published in
Royal Society of Chemistry, Physical Chemistry Chemical Physics, 31(16), p. 16465
DOI: 10.1039/c4cp01066c
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Ab initio molecular dynamics simulations of aqueous triflic acid confined in carbon nanotubes
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Abstract
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.