Cited Article: Hummer, G. Water conduction through the hydrophobic channel of a carbon nanotube
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Title:
Molecular Origin of Fast Water Transport in Carbon Nanotube Membranes: Superlubricity versus Curvature Dependent Friction
Authors:
Falk, K; Sedlmeier, F; Joly, L; Netz, RR; Bocquet, L
Author Full Names:
Falk, Kerstin; Sedlmeier, Felix; Joly, Laurent; Netz, Roland R.; Bocquet, Lyderic
Source:
NANO LETTERS 10 (10): 4067-4073 OCT 2010
Language:
English
Document Type:
Article
Author Keywords:
Carbon nanotubes; graphene; confined water; water transport; permeability; membranes; nanofluidics
KeyWords Plus:
HYDRODYNAMIC BOUNDARY-CONDITIONS; FLUID-FLOW; SIMULATION; DYNAMICS; CHANNEL
Abstract:
In this paper, we study the interfacial friction of water at graphitic interfaces with various topologies, water between planar graphene sheets, inside and outside carbon nanotubes, with the goal to disentangle confinement and curvature effects on friction We show that the friction coefficient exhibits a strong curvature dependence, while friction is independent of confinement for the graphene slab, it decreases with carbon nanotube radius for water inside, but increases for water outside As a paradigm the friction coefficient is found to vanish below a threshold diameter for armchair nanotubes Using a statistical description of the interfacial friction, we highlight here a structural origin of this curvature dependence, mainly associated with a curvature-induced incommensurability between the water and carbon structures These results support the recent experiments reporting fast transport of water in nanometric carbon nanotube membranes
Reprint Address:
Bocquet, L, Univ Lyon 1, LPMCN, F-69622 Villeurbanne, France.
Research Institution addresses:
[Falk, Kerstin; Joly, Laurent; Bocquet, Lyderic] Univ Lyon 1, LPMCN, F-69622 Villeurbanne, France; [Falk, Kerstin; Joly, Laurent; Bocquet, Lyderic] CNRS, UMR 5586, F-69622 Villeurbanne, France; [Sedlmeier, Felix; Netz, Roland R.] Tech Univ Munich, Dept Phys, D-85748 Garching, Germany
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Cited Reference Count:
27
Times Cited:
0
Publisher:
AMER CHEMICAL SOC; 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Subject Category:
Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary
ISSN:
1530-6984
DOI:
10.1021/nl1021046
IDS Number:
661KQ
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Title:
Quantum mechanics based force field for carbon (QMFF-Cx) validated to reproduce the mechanical and thermodynamics properties of graphite
Authors:
Pascal, TA; Karasawa, N; Goddard, WA
Author Full Names:
Pascal, Tod A.; Karasawa, Naoki; Goddard, William A., III
Source:
JOURNAL OF CHEMICAL PHYSICS 133 (13): Art. No. 134114 OCT 7 2010
Language:
English
Document Type:
Article
KeyWords Plus:
ANNEALED PYROLYTIC-GRAPHITE; SURFACE PHONON-DISPERSION; DENSITY-FUNCTIONAL THEORY; MOLECULAR-ORBITAL METHODS; GAUSSIAN-TYPE BASIS; MIDI BASIS-SET; AB-INITIO; ORGANIC-MOLECULES; THERMAL-EXPANSION; LATTICE-DYNAMICS
Abstract:
As assemblies of graphene sheets, carbon nanotubes, and fullerenes become components of new nanotechnologies, it is important to be able to predict the structures and properties of these systems. A problem has been that the level of quantum mechanics practical for such systems (density functional theory at the PBE level) cannot describe the London dispersion forces responsible for interaction of the graphene planes (thus graphite falls apart into graphene sheets). To provide a basis for describing these London interactions, we derive the quantum mechanics based force field for carbon (QMFF-Cx) by fitting to results from density functional theory calculations at the M06-2X level, which demonstrates accuracies for a broad class of molecules at short and medium range intermolecular distances. We carried out calculations on the dehydrogenated coronene (C24) dimer, emphasizing two geometries: parallel-displaced X (close to the observed structure in graphite crystal) and PD-Y (the
lowest energy transition state for sliding graphene sheets with respect to each other). A third, eclipsed geometry is calculated to be much higher in energy. The QMFF-Cx force field leads to accurate predictions of available experimental mechanical and thermodynamics data of graphite (lattice vibrations, elastic constants, Poisson ratios, lattice modes, phonon dispersion curves, specific heat, and thermal expansion). This validates the use of M06-2X as a practical method for development of new first principles based generations of QMFF force fields. (C) 2010 American Institute of Physics. [doi:10.1063/1.3456543]
Reprint Address:
Goddard, WA, CALTECH, Mat & Proc Simulat Ctr, Pasadena, CA 91125 USA.
Research Institution addresses:
[Pascal, Tod A.; Goddard, William A., III] CALTECH, Mat & Proc Simulat Ctr, Pasadena, CA 91125 USA; [Pascal, Tod A.; Goddard, William A., III] Korea Adv Inst Sci & Technol, Grad Sch EEWS, Taejon 305701, South Korea; [Karasawa, Naoki] Chitose Inst Sci & Technol, Dept Photon Sci, Sapporo, Hokkaido 0668655, Japan
E-mail Address:
wag@wag.caltech.edu
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Cited Reference Count:
98
Times Cited:
0
Publisher:
AMER INST PHYSICS; CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA
Subject Category:
Physics, Atomic, Molecular & Chemical
ISSN:
0021-9606
DOI:
10.1063/1.3456543
IDS Number:
661CE
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