Cited Article: Hummer, G. Water conduction through the hydrophobic channel of a carbon nanotube
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Number of Citing Articles: 3 new records this week (3 in this e-mail)
Organization ID: 3b97d1bbc1878baed0ab183d8b03130b
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Title:
Effects of charge distribution on water filling process in carbon nanotube
Authors:
Meng, LY; Li, QK; Shuai, ZG
Author Full Names:
Meng LingYi; Li QiKai; Shuai ZhiGang
Source:
SCIENCE IN CHINA SERIES B-CHEMISTRY 52 (2): 137-143 FEB 2009
Language:
English
Document Type:
Article
Author Keywords:
nanotube; micro/nanofluidic; molecular dynamics
KeyWords Plus:
PARTICLE MESH EWALD; SIMULATION; CONDUCTION; FILM; TRANSITION; MEMBRANES; CHANNELS
Abstract:
Using umbrella sampling technique with molecular dynamics simulation, we investigated the nanofluidic transport of water in carbon nanotube (CNT). The simulations showed that a positive charge modification to the carbon nanotube can slow down the water column growth process, while the negative charge modification to the carbon nanotube will, on the other hand, quicken the water column growth process. The free energy curves were obtained through the statistical process of water column growth under different charge distributions, and the results indicated that these free energy curves can be employed to explain the dynamical process of water column growth in the nanosized channels.
Reprint Address:
Li, QK, Chinese Acad Sci, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China.
Research Institution addresses:
[Meng LingYi; Li QiKai; Shuai ZhiGang] Chinese Acad Sci, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China; [Meng LingYi; Li QiKai; Shuai ZhiGang] Chinese Acad Sci, Key Lab Organ Solids, Inst Chem, Beijing 100190, Peoples R China; [Shuai ZhiGang] Tsinghua Univ, Dept Chem, Beijing 100084, Peoples R China
E-mail Address:
qkli@iccas.ac.cn; zgshuai@iccas.ac.cn
Cited References:
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Cited Reference Count:
38
Times Cited:
0
Publisher:
SCIENCE CHINA PRESS; 16 DONGHUANGCHENGGEN NORTH ST, BEIJING 100717, PEOPLES R CHINA
Subject Category:
Chemistry, Multidisciplinary
ISSN:
1006-9291
DOI:
10.1007/s11426-009-0016-0
IDS Number:
405YU
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Title:
Terahertz Spectra and Normal Mode Analysis of the Crystalline VA Class Dipeptide Nanotubes
Authors:
Zhang, H; Siegrist, K; Plusquellic, DF; Gregurick, SK
Author Full Names:
Zhang, Hailiang; Siegrist, Karen; Plusquellic, David F.; Gregurick, Susan K.
Source:
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 130 (52): 17846-17857 DEC 31 2008
Language:
English
Document Type:
Article
KeyWords Plus:
SELF-CONSISTENT-FIELD; VIBRATIONAL WAVE-FUNCTIONS; VALYL-L-ALANINE; AB-INITIO; DYNAMICS CALCULATIONS; COLLOCATION METHOD; FORCE-FIELDS; SPECTROSCOPY; WATER; MOLECULES
Abstract:
Terahertz (THz) vibrational modes are characterized by nonlocal, collective molecular motions which are relevant to conformational changes and molecular functions in biological systems. We have investigated the THz spectra of a set of small bionanotubes which can serve as very simple models of membrane pores, and have examined the character of the THz modes which can impact transport processes. In this work, THz spectra of the crystalline VA class dipeptide nanotubes were calculated at both the harmonic and vibrational self-consistent field (VSCF) level using the CHARMM22 force field with periodic boundary conditions. Comparison of the calculated THz spectra against the experimental spectra revealed that the VSCF corrections generally improved the predictions in the low-frequency region. The improvements were especially manifested in the overall blue-shifts of the VSCF frequencies relative to the harmonic values, and blue shifts were attributed to the overall positive coupli!
ng strengths in all systems. Closer examination of the motions in the most significantly coupled normal mode pairs leads us to propose that, when two similar side-chain squeezing modes are coupled, the rapidly increased van der Waals interactions can lead to a stiffening of the effective potential, which in turn leads to the observed blue-shifts. However, we also noted that when the side-chain atoms become unphysically proximate and the van der Waals repulsion becomes too large, the VSCF calculations tend to deviate in the high frequency region and for the system Of L-isoleucyl-L-valine. In addition, normal-mode analysis revealed a series of channel-breathing motions in all systems except L-valyl-L-alanine. We show that the inner products of the backbone vibrations between these channel-breathing motions divided the remaining VA class dipeptide systems into two subgroups. It is suggested that these modes may facilitate a pathway for the guest molecule absorption, substituti!
on and removal in the VA class dipeptide nanotubes. Normal mod!
e analys
is also demonstrated that the THz motions may contribute to the pore permeability either directly by changing the pore size, or indirectly by affecting the solvent-host effective potentials.
Reprint Address:
Gregurick, SK, Off Biol & Environm Res, US Dept Energy, Germantown, MD 20874 USA.
Research Institution addresses:
[Zhang, Hailiang; Gregurick, Susan K.] Univ Maryland Baltimore Cty, Dept Chem & Biochem, Baltimore, MD 21250 USA; [Siegrist, Karen; Plusquellic, David F.] NIST, Phys Lab, Biophys Grp, Gaithersburg, MD 20899 USA
E-mail Address:
greguric@umbc.edu
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Cited Reference Count:
60
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/ja805581n
IDS Number:
406UR
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Title:
Rotational friction of single-wall carbon nanotubes in liquid suspension
Authors:
Zimmermann, FM; Shan, JW
Author Full Names:
Zimmermann, Frank M.; Shan, Jerry W.
Source:
APPLIED PHYSICS LETTERS 94 (5): Art. No. 053107 FEB 2 2009
Language:
English
Document Type:
Article
Author Keywords:
carbon nanotubes; friction; hydrodynamics; polarimetry; suspensions
KeyWords Plus:
DISPERSION; TRANSPORT; FLUID; FLOW
Abstract:
The hydrodynamics of single-wall carbon nanotubes rotated in liquid suspension by an external electric field was experimentally investigated with laser polarimetry and compared with theoretical predictions. The measured rates of change of the nematic order parameter were largely consistent with theoretical predictions based on classical, no-slip hydrodynamics. This implies that, despite the nanotubes' diameter approaching the size of the solvent molecules and the reduced resistance previously reported for internal flow through carbon nanotubes, classical continuum hydrodynamics holds approximately for external flow about individual single-wall carbon nanotubes in liquids.
Reprint Address:
Shan, JW, Rutgers State Univ, Dept Mech & Aerosp Engn, Piscataway, NJ 08854 USA.
Research Institution addresses:
[Shan, Jerry W.] Rutgers State Univ, Dept Mech & Aerosp Engn, Piscataway, NJ 08854 USA; [Zimmermann, Frank M.] Rutgers State Univ, Dept Phys & Astron, Piscataway, NJ 08854 USA; [Zimmermann, Frank M.] Rutgers State Univ, Surface Modificat Lab, Piscataway, NJ 08854 USA
E-mail Address:
jshan@jove.rutgers.edu
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Cited Reference Count:
26
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, Applied
ISSN:
0003-6951
DOI:
10.1063/1.3033365
IDS Number:
404QB
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