TY - JOUR
T1 - Helicity and temperature effects on static properties of water molecules confined in modified carbon nanotubes
AU - Huang, Liang Liang
AU - Shao, Qing
AU - Lu, Ling Hong
AU - Lu, Xiao Hua
AU - Zhang, Lu Zheng
AU - Wang, Jun
AU - Jiang, Shao Yi
PY - 2006
Y1 - 2006
N2 - Carbon nanotubes show exceptional properties that render them promising candidates as building blocks for nanostructured materials. Many ambitious applications, ranging from molecular detection to membrane separation, require the delivery of fluids, in particular aqueous solutions, through the interior of carbon nanotubes (CNT). To foster such applications, an understanding of the properties of water molecules confined in carbon nanotubes at the molecular level is needed. In this work we report a study of temperature and helicity effects on static properties of water molecules confined in modified CNT by molecular dynamics simulations. It was found that the temperature has little effect on the confined water molecules in carbon nanotubes. But on the other hand, the simulation results showed that because of the difference in helicity between (6, 6) and (10, 0) CNTs, the modification by hydrophilic carboxyl acid functional groups (-COOH) results in a different response to the CNTs, which in turn have control over the flow direction of water molecules in these CNTs.
AB - Carbon nanotubes show exceptional properties that render them promising candidates as building blocks for nanostructured materials. Many ambitious applications, ranging from molecular detection to membrane separation, require the delivery of fluids, in particular aqueous solutions, through the interior of carbon nanotubes (CNT). To foster such applications, an understanding of the properties of water molecules confined in carbon nanotubes at the molecular level is needed. In this work we report a study of temperature and helicity effects on static properties of water molecules confined in modified CNT by molecular dynamics simulations. It was found that the temperature has little effect on the confined water molecules in carbon nanotubes. But on the other hand, the simulation results showed that because of the difference in helicity between (6, 6) and (10, 0) CNTs, the modification by hydrophilic carboxyl acid functional groups (-COOH) results in a different response to the CNTs, which in turn have control over the flow direction of water molecules in these CNTs.
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U2 - 10.1039/b604585p
DO - 10.1039/b604585p
M3 - Article
C2 - 19817043
AN - SCOPUS:33749662735
SN - 1463-9076
VL - 8
SP - 3836
EP - 3844
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
IS - 33
ER -