Cited Article: Hummer, G. Water conduction through the hydrophobic channel of a carbon nanotube
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Title:
Gated Ion Transport through Dense Carbon Nanotube Membranes
Authors:
Yu, MA; Funke, HH; Falconer, JL; Noble, RD
Author Full Names:
Yu, Miao; Funke, Hans H.; Falconer, John L.; Noble, Richard D.
Source:
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 132 (24): 8285-8290 JUN 23 2010
Language:
English
Document Type:
Article
KeyWords Plus:
WATER-ADSORPTION; CHANNEL; SELECTIVITY; CONDUCTION
Abstract:
Gated ion diffusion is found widely in hydrophobic biological nanopores, upon changes in ligand binding, temperature, transmembrane voltage, and mechanical stress. Because water is the main media for ion diffusion in these hydrophobic biological pores, ion diffusion behavior through these nanochannels is expected to be influenced significantly when water wettability in hydrophobic biological nanopores is sensitive and changes upon small external changes. Here, we report for the first time that ion diffusion through highly hydrophobic nanopores (similar to 3 nm) showed a gated behavior due to change of water wettability on hydrophobic surface upon small temperature change or ultrasound. Dense carbon nanotube (CNT) membranes with both 3-nm CNTs and 3-nm interstitial pores were prepared by a solvent evaporation process and used as a model system to investigate ion diffusion behavior. Ion diffusion through these membranes exhibited a gated behavior. The ion flux was turned on an!
d off, apparently because the water wettability of CNTs changed. At 298 K, ion diffusion through dense CNT membranes stopped after a few hours, but it dramatically increased when the temperature was increased 20 K or the membrane was subjected to ultrasound. Likewise, water adsorption on dense CNT membranes increased dramatically at a water activity of 0.53 when the temperature increased from 293 to 306 K, indicating capillary condensation. Water adsorption isotherms of dense CNT membranes suggest that the adsorbed water forms a discontinuous phase at 293 K, but it probably forms a continuous layer, probably in the interstitial CNT regions, at higher temperatures. When the ion diffusion channel was opened by a temperature increase or ultrasound, ions diffused through the CNT membranes at a rate similar to bulk diffusion in water. This finding may have implications for using CNT membrane for desalination and water treatment.
Reprint Address:
Falconer, JL, Univ Colorado, Dept Chem & Biol Engn, Boulder, CO 80309 USA.
Research Institution addresses:
[Yu, Miao; Funke, Hans H.; Falconer, John L.; Noble, Richard D.] Univ Colorado, Dept Chem & Biol Engn, Boulder, CO 80309 USA
E-mail Address:
john.falconer@colorado.edu
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Cited Reference Count:
22
Times Cited:
0
Publisher:
AMER CHEMICAL SOC; 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Subject Category:
Chemistry, Multidisciplinary
ISSN:
0002-7863
DOI:
10.1021/ja9091769
IDS Number:
612NJ
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Title:
Role of Electrostatics in Modulating Hydrophobic Interactions and Barriers to Hydrophobic Assembly
Authors:
Bauer, BA; Patel, S
Author Full Names:
Bauer, Brad A.; Patel, Sandeep
Source:
JOURNAL OF PHYSICAL CHEMISTRY B 114 (24): 8107-8117 JUN 24 2010
Language:
English
Document Type:
Article
KeyWords Plus:
MOLECULAR-DYNAMICS SIMULATIONS; POLARIZABLE FORCE-FIELD; CLASSICAL DRUDE OSCILLATORS; MONTE-CARLO SIMULATIONS; LIQUID-VAPOR INTERFACE; HYDROGEN-BOND DYNAMICS; SCALED-PARTICLE THEORY; FREE-ENERGY; TEMPERATURE-DEPENDENCE; SOLVENT POLARIZABILITY
Abstract:
Hydrophobic effects continue to be an active area of research due to implications for a wide range of physicochemical phenomena. Molecular dynamics simulations have been used extensively in the study of such effects using various water potential models, with few studies addressing the differences between models. In particular, studies considering the explicit treatment of water polarizability are underrepresented in the literature. We present results from molecular dynamics simulations that systematically compare the dependence of large-scale hydrophobic effects on the water model. We consider three common nonpolarizable models (SPC/E, TIP3P, and TIP4P) and two common polarizable models (TIP4P-FQ and SWM4-NDP). Results highlight the similarities and differences of the different water models in the vicinity of two large hydrophobic plates. In particular, profiles of average density, density fluctuations, orientation, and hydrogen bonding show only minor differences among the !
water models studied. However, the potential of mean force for the hydrophobe dimerization is significantly reduced in the polarizable water systems. TIP4P-FQ shows the deepest minimum of approximately -54(+/-3) kcal/mol compared to -40(+/-3), -40(+/-2), -42(+/-3), and -45(+/-5) kcal/mol for TIP4P, TEMP, SPC/E, and SWM4-NDP (all relative to the dissociated state). We discuss the relationship between hydrophobic association and the strength of water-water interactions in the liquid phase. Results suggest that models treating polarizability (both implicitly and explicitly) influence a stronger driving force toward hydrophobic assembly. Implications of these results, as well as prospectives on future work, are discussed.
Reprint Address:
Patel, S, Univ Delaware, Dept Chem & Biochem, Newark, DE 19716 USA.
Research Institution addresses:
[Bauer, Brad A.; Patel, Sandeep] Univ Delaware, Dept Chem & Biochem, Newark, DE 19716 USA
E-mail Address:
sapatel@udel.edu
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Cited Reference Count:
109
Times Cited:
0
Publisher:
AMER CHEMICAL SOC; 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Subject Category:
Chemistry, Physical
ISSN:
1520-6106
DOI:
10.1021/jp101995d
IDS Number:
611TM
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