Cited Article: Hummer, G. Water conduction through the hydrophobic channel of a carbon nanotube
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Title:
Structure and Dynamics of Water Within Single Wall Carbon Nanotubes and Self-Assembled Cyclic Peptide Nanotubes
Authors:
Carvajal-Diaz, JA; Liu, LJ; Cagin, T
Author Full Names:
Carvajal-Diaz, Jennifer A.; Liu, Lijun; Cagin, Tahir
Source:
JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE 6 (4): 894-902 Sp. Iss. SI APR 2009
Language:
English
Document Type:
Article
Author Keywords:
Dynamics in Confined Media; Structure of Water; Carbon Nanotubes; Peptide Nanotubes; Diffusion; Membranes; Molecular Dynamics
KeyWords Plus:
MOLECULAR-DYNAMICS; DIFFUSION; MEMBRANES; CHANNEL; TRANSPORT; CONFINEMENT; CONDUCTION; ARCHITECTURE; SIMULATIONS; NANOWIRES
Abstract:
Structure and flow behavior of water in nanoscale confinement are critical for nanotechnology applications. In addition to influence of decreasing in dimensions imposed by the confinement, the nature of interaction may have substantial effect on structure and dynamics of water. In this work, we have utilized two distinct nanotube structures to assess the affect of these two factors. To emphasize the influence of atomic detail interactions play in this problem we have chosen two physically well defined systems: close packed single wall carbon nanotubes with varying diameter, length and chirality, and the self assembled cyclic peptide nanotubes formed by cyclic-[-(D-Ala-Gln-D-Ala-Glu)(2)-] subunits. We have employed molecular dynamics simulation method to study the behavior of water in these two model nano-scale membranes. To assess the similarities and differences, we have evaluated the dipole-dipole correlations, diffusion coefficient, density profiles along the nanotube, ra!
dial and axial distribution functions for water in nanotubes. The hydrophilic peptide nanotubes showed a higher value of diffusion coefficient when compared with the hydrophobic CNTs channels of equivalent diameter.
Reprint Address:
Cagin, T, Texas A&M Univ, Artie McFerrin Dept Chem Engn, College Stn, TX 77843 USA.
Research Institution addresses:
[Carvajal-Diaz, Jennifer A.; Liu, Lijun; Cagin, Tahir] Texas A&M Univ, Artie McFerrin Dept Chem Engn, College Stn, TX 77843 USA
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Cited Reference Count:
53
Times Cited:
0
Publisher:
AMER SCIENTIFIC PUBLISHERS; 25650 NORTH LEWIS WAY, STEVENSON RANCH, CA 91381-1439 USA
Subject Category:
Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter
ISSN:
1546-1955
DOI:
10.1166/jctn.2009.1123
IDS Number:
433EL
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Title:
Guest species trapped inside carbon nanotubes
Authors:
Ramachandran, CN; De Fazio, D; Sathyamurthy, N; Aquilanti, V
Author Full Names:
Ramachandran, C. N.; De Fazio, Dario; Sathyamurthy, N.; Aquilanti, V.
Source:
CHEMICAL PHYSICS LETTERS 473 (1-3): 146-150 APR 29 2009
Language:
English
Document Type:
Article
KeyWords Plus:
O-O BOND; HYDROGEN-PEROXIDE; INFRARED-SPECTRUM; WATER CLUSTERS; DRUG-DELIVERY; PI-SYSTEMS; MOLECULES; COMPLEXES; QUANTUM; DYNAMICS
Abstract:
Taking the torsional motion of H2O2 inside a carbon nanotube as an example, the interaction between the encapsulated guest species and the carbon nanotube has been studied using the density functional theoretical method with the B3LYP functional and the 6-31G** basis set. Depending upon its orientation inside the nanotube, H2O2 binds differently with the nanotube thereby inhibiting the torsional motion in the encapsulated state. The binding of the guest species with the nanotube due to the weak O-H center dot center dot center dot pi interaction is discussed. The polarization of the nanotube because of the guest species suggests that the molecular motion through the nanotube may be influenced by polar solvents and external electric fields. (C) 2009 Elsevier B.V. All rights reserved.
Reprint Address:
Sathyamurthy, N, Indian Inst Technol, Dept Chem, Kanpur 208016, Uttar Pradesh, India.
Research Institution addresses:
[Sathyamurthy, N.] Indian Inst Technol, Dept Chem, Kanpur 208016, Uttar Pradesh, India; [Ramachandran, C. N.; Aquilanti, V.] Univ Perugia, Dipartimento Chim, I-06123 Perugia, Italy; [De Fazio, Dario] CNR, Ist Metodol Inorgan & Plasmi, I-00016 Rome, Italy; [Sathyamurthy, N.] IISER, Chandigarh 160019, India
E-mail Address:
nsath@iitk.ac.in; aquila@dyn.unipg.it
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Cited Reference Count:
45
Times Cited:
0
Publisher:
ELSEVIER SCIENCE BV; PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
Subject Category:
Chemistry, Physical; Physics, Atomic, Molecular & Chemical
ISSN:
0009-2614
DOI:
10.1016/j.cplett.2009.03.068
IDS Number:
434JK
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