Water in carbon nanotubes

Last modified by sjhuotar@helsinki_fi on 2024/02/07 06:22

Nanoconfined water in carbon nanotubes

Near-edge structures

Naguib et al., Nano Letters 4, 2237 (2004), Observation of Water Confined in Nanometer Channels of Closed Carbon Nanotubes

C K and O K edge measured with EELS but relatively crudely

Kulik et al., J.Phys.Chem.Lett. 3, 2653 (2012), Probing the Structure of Salt Water under Confinement with First-Principles Molecular Dynamics and Theoretical X-ray Absorption Spectroscopy

Some XRD studies:

Thess 1996, Science, Crystalline Ropes of Metallic Carbon Nanotubes

Maniwa 2002, Phase Transition in Confined Water Inside Carbon Nanotubes.pdf

Maniwa et. al 2004, Ordered water inside carbon nanotubes: formation of pentagonal to octagonal ice-nanotubes

(a) T-dependence of the 1D XRD peaks (ice peaks). Dotted lines at the bottom are calculated peak profiles for the models of ice-nanotubes.

Kyakuno 2011, Confined water inside single-walled carbon nanotubes: Global phase diagram and effect of finite length

(a) XRD profiles of dry SWCNT samples with mean diameters of 1.46, 1.68, 1.94, 2.18, and 2.40 nm from the bottom to the top, respectively. The profiles were artificially shifted vertically for convenience of viewing. The arrows indicate Bragg peaks indexed to (10), (11), (20), and (21).	XRD patterns of the water-SWCNT samples with different mean SWCNT diameters D. (a) D = 1.68 nm, (b) D = 1.94 nm, (c) D = 2.18 nm, and (d) D = 2.40 nm. The arrow defines the peak intensity. + indicates the data for the dry 1.94 nm SWCNT sample before water adsorption. The inset in (a) shows the XRD patterns of the dry-SWCNT sample with D = 1.68 nm.	Global temperature-diameter (T-D) phase diagram of water inside SWCNTs. The dotted line is an extrapolated melting point from bulk water with D₀ = 0.3 nm (see text) (Refs. 66 and 70). Right: hollow and filled ice NTs calculated for SWCNTs at “a” and “b” with diameters of around 1.4 nm in the left figure. The hollow and filled ice NTs appear depending on the water content. At D ≈ 1.5 nm, double- and triple-shell structures have been proposed to form.

Paineau 2013, X-ray Scattering Determination of the Structure of Water during Carbon Nanotube Filling

Optical Raman & IR spectroscopy studies:

Sharma 2005, Raman scattering study of adsorption/desorption of water from single-walled carbon nanotubes (Raman spectroscopy on disordered carbon & graphene-like vibrations)

Byl 2006, Unusual Hydrogen Bonding in Water-Filled Carbon Nanotubes (IR on O-H stretching)

Cambré 2010, Experimental Observation of Single-File Water Filling of Thin Single-Wall Carbon Nanotubes Down to Chiral Index (5,3) (Resonant Raman on 'radial breathing vibration mode' of SWNTs)

Other experimental studies:

Kolesnikov 2004, Anomalously Soft Dynamics of Water in a Nanotube: A Revelation of Nanoscale Confinement (neutron diffraction & inelastic scattering from vibrations in water)

Reiter 2012, PRL, Anomalous Behavior of Proton Zero Point Motion in Water Confined in Carbon Nanotubes (neutron "Compton scattering")

Computational studies:

Bai 2003, Ab initio studies of quasi-one-dimensional pentagon and hexagon ice nanotubes

Kuriata 2007, Energetics of ice nanotubes and their encapsulation in carbon nanotubes from density-functional theory

Takaiwa 2007, Phase diagram of water in carbon nanotubes (MD simulations)

Calculated phase diagram of water in single-walled carbon nanotubes at atmospheric pressure in the diameter range 9-17 Å. Squares denote the temperature above which an ice phase becomes unstable and breaks into clusters upon heating. Solid lines (simply connecting adjacent filled marks) are the estimation of the melting curves, and the dashed lines (connecting the transition points at 0 K and a finite T) are the estimate of the ice-ice phase boundary.

Agrawal 2007, Ab initio study of ice nanotubes in isolation or inside single-walled carbon nanotubes

Feng 2007, J. Phys. Chem. C, Signatures in Vibrational Spectra of Ice Nanotubes Revealed by a Density Functional Tight Binding Method

Yang 2010, Chin. J. Chem., Stabilities and Electronic Properties of Ice Nanotube Encap- sulated in Single-wall Carbon Nanotube (band structures from square to octagon)

Kumar 2011, J. Phys. Chem. A, Density functional theory studies on ice nanotubes.

Waghe 2012, J. Chem. Phys., Entropy of single-file water in (6,6) carbon nanotubes

Other relevant studies & ideas for future:

Ajayan 2002, Science, Nanotubes in a Flash--Ignition and Reconstruction

Kondratyuk 2005, Desorption kinetic detection of different adsorption sites on opened carbon single walled nanotubes: The adsorption of n-nonane and CCl4

Guo 2006, J. Phys. Chem. B, Visible-Light-Induced Water-Splitting in Channels of Carbon Nanotubes

Arnold 2006, Nature Nanotech., Sorting carbon nanotubes by electronic structure using density differentiation

a, Schematic of surfactant encapsulation and sorting, where is density. b-g, Photographs and optical absorbance (1 cm path length) spectra after separation using density gradient ultracentrifugation. A rich structure-density relationship is observed for SC-encapsulated SWNTs, enabling their separation by diameter, bandgap and electronic type.

Shao 2007, J. Phys. Chem C, Molecular dynamics study on diameter effect in structure of ethanol molecules confined in single-walled carbon nanotubes

Kang 2008,J. Phys. Chem. B, Dynamic Mechanism of Collagen-like Peptide Encapsulated into Carbon Nanotubes

Zhao 2009, J. Mater. Chem., A novel hybrid supercapacitor with a carbon nanotube cathode and an iron oxide/carbon nanotube composite anode

Chaban 2010, Should carbon nanotubes be degasified before filling?

Castillejos 2010, ChemCatChem, Minireview: Catalysis in Carbon Nanotubes

Kuwahara 2011, J. Phys. Chem. A, Encapsulation of Carbon Chain Molecules in Single-Walled Carbon Nanotubes

Fu 2011, J. Chem. Phys., Phase transition of nanotube-confined water driven by electric field

Zhao 2011, PNAS, Transition from one-dimensional water to ferroelectric ice within a supramolecular architecture.

Zhao 2012, Highly selective adsorption of methanol in carbon nanotubes immersed in methanol-water solution (MD simulation)

Nakamura 2012, Chem. Phys. Lett., Biwire structure of methanol inside carbon nanotubes