Cited Article: Hummer, G. Water conduction through the hydrophobic channel of a carbon nanotube
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Title:
Pressurized Liquid in Nanopores: A Modified Laplace-Young Equation
Authors:
Qiao, Y; Liu, L; Chen, X
Author Full Names:
Qiao, Yu; Liu, Ling; Chen, Xi
Source:
NANO LETTERS 9 (3): 984-988 MAR 2009
Language:
English
Document Type:
Article
KeyWords Plus:
CARBON NANOTUBES; WATER; TRANSPORT; INFILTRATION; BEHAVIORS; FIELD; FLOW
Abstract:
In the current study, we analyze the motion of pressurized water molecules in nanopores of a well-crystallized, hydrophobic zeolite using both experiment and molecular dynamics simulation. It is discovered that, contradictory to the prediction of the classic Laplace-Young equation, the required infiltration pressure is highly dependent on the infiltration volume. A modified Laplace-Young equation is developed to take into consideration the effective solid-liquid interfacial tension, the thermal energy exchange, as well as the variation in configuration of confined liquid molecules. The last two factors are significant only when the nanopore diameter is comparable with the liquid molecule size. It is also remarkable that the infiltrated liquid molecules, when confined in the nanoenvironment, could transform from a single-chain conformation to a double-helical structure as the pressure increases, accompanied by an abrupt system free energy change that leads to different pressu!
re-induced transport behaviors.
Reprint Address:
Chen, X, Columbia Univ, Dept Civil Engn & Engn Mech, New York, NY 10027 USA.
Research Institution addresses:
[Liu, Ling; Chen, Xi] Columbia Univ, Dept Civil Engn & Engn Mech, New York, NY 10027 USA; [Qiao, Yu] Univ Calif San Diego, Dept Struct Engn, La Jolla, CA 92093 USA
E-mail Address:
xichen@civil.columbia.edu
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Cited Reference Count:
34
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/nl8030136
IDS Number:
418IO
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Title:
Anomalous Hydration Shell Order of Na+ and K+ inside Carbon Nanotubes
Authors:
Shao, Q; Zhou, J; Lu, LH; Lu, XH; Zhu, YD; Jiang, SY
Author Full Names:
Shao, Qing; Zhou, Jian; Lu, Linghong; Lu, Xiaohua; Zhu, Yudan; Jiang, Shaoyi
Source:
NANO LETTERS 9 (3): 989-994 MAR 2009
Language:
English
Document Type:
Article
KeyWords Plus:
MOLECULAR-DYNAMICS SIMULATIONS; SELECTIVE ION CONDUCTION; POTASSIUM CHANNELS; MASS-TRANSPORT; GAS-TRANSPORT; ATOMIC BASIS; WATER; MEMBRANES; TEMPERATURE; NANOPORES
Abstract:
We performed molecular dynamics simulations of the hydration of Na+ and K+ in infinitely long single-walled armchair carbon nanotubes (CNTs) at 298 K. Simulation results Indicate that the preferential orientation of water molecules in coordination shells of these two cations presents an anomalous change In the CNTs and causes a diameter-dependent variation for the interaction energy between the cation and water molecules In Its coordination shell. In the five CNTs of this work, it is energetically favorable for confining a hydrated K+ inside the two narrow CNTs with diameters of 0.60 and 0.73 nm, whereas the situation is reverse inside the wide CNTs with diameters of 0.87, 1.0, and 1.28 nm. This finding is Important for CNT applications in ionic systems that control the selectivity and the Ionic flow.
Reprint Address:
Lu, XH, Nanjing Univ Technol, State Key Lab Mat Oriented Chem Engn, Nanjing 210009, Peoples R China.
Research Institution addresses:
[Shao, Qing; Lu, Linghong; Lu, Xiaohua; Zhu, Yudan] Nanjing Univ Technol, State Key Lab Mat Oriented Chem Engn, Nanjing 210009, Peoples R China; [Zhou, Jian] S China Univ Technol, Sch Chem & Chem Engn, Ghangzhou 510640, Peoples R China; [Jiang, Shaoyi] Univ Washington, Dept Chem Engn, Seattle, WA 98195 USA
E-mail Address:
xhlu@njut.edu.cn
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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/nl803044k
IDS Number:
418IO
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Title:
Effect of Cross-Linking on the Diffusion of Water, Ions, and Small Molecules in Hydrogels
Authors:
Wu, YB; Joseph, S; Aluru, NR
Author Full Names:
Wu, Yanbin; Joseph, Sony; Aluru, N. R.
Source:
JOURNAL OF PHYSICAL CHEMISTRY B 113 (11): 3512-3520 MAR 19 2009
Language:
English
Document Type:
Article
KeyWords Plus:
FLUORESCENCE CORRELATION SPECTROSCOPY; POLY(ETHYLENE GLYCOL) HYDROGELS; SMALL-ANGLE SCATTERING; AQUEOUS-SOLUTION; DYNAMICS SIMULATIONS; SOLUTE DIFFUSION; POLYMER-SOLUTIONS; FORCE-FIELD; STRUCTURAL-PROPERTIES; DIACRYLATE HYDROGELS
Abstract:
The present study reports on molecular dynamics investigations of chemically cross-linked poly(ethylene glycol) hydrogels with the aim of exploring the diffusion properties of water, ions, and rhodamine within the polymer at the molecular level. The water structure and diffusion properties were studied at various cross-linking densities with molecular weights of the chains ranging from 572 to 3400. As the cross-linking density is increased, the water diffusion decreases and the slowdown in diffusion is more severe at the polymer-water interface. The water diffusion at various cross-linking, densities is correlated with the water hydrogen bonding dynamics. The diffusion of ions and rhodamine also decreased as the cross-linking density is increased. The variation of diffusion coefficient with cross-linking density is related to the variation of water content at different cross-linking densities. Comparison of simulation results and obstruction scaling theory for hydrogels show!
ed similar trends.
Reprint Address:
Aluru, NR, Univ Illinois, Beckman Inst Adv Sci & Technol, Dept Mech Sci & Engn, Urbana, IL 61801 USA.
Research Institution addresses:
[Wu, Yanbin; Joseph, Sony; Aluru, N. R.] Univ Illinois, Beckman Inst Adv Sci & Technol, Dept Mech Sci & Engn, Urbana, IL 61801 USA
E-mail Address:
aluru@illinois.edu
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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/jp808145x
IDS Number:
417XG
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Title:
"Ersatz" and "Hybrid" NMR Spectral Estimates Using the Filter Diagonalization Method
Authors:
Ridge, CD; Shaka, AJ
Author Full Names:
Ridge, Clark D.; Shaka, A. J.
Source:
JOURNAL OF PHYSICAL CHEMISTRY A 113 (10): 2036-2052 MAR 12 2009
Language:
English
Document Type:
Article
KeyWords Plus:
HYDROGEN-BOND DYNAMICS; CARBON NANOTUBES; WATER PERMEATION; MOLECULAR-DYNAMICS; HYDROPHOBIC NANOPORES; REVERSE MICELLES; ELECTRIC-FIELD; LIQUID WATER; TRANSPORT; CHANNEL
Abstract:
The filter diagonalization method (FDM) is an efficient and elegant way to make a spectral estimate purely in terms of Lorentzian peaks. As NMR spectral peaks of liquids conform quite well to this model, the FDM spectral estimate can be accurate with far fewer time domain points than conventional discrete Fourier transform (DFT) processing. However, noise is not efficiently characterized by a finite number of Lorentzian peaks, or by any other analytical form, for that matter. As a result, noise can affect the FDM spectrum in different ways than it does the DFT spectrum, and the effect depends on the dimensionality of the spectrum. Regularization to suppress (or control) the influence of noise to give an "ersatz", or EFDM, spectrum is shown to sometimes miss weak features, prompting a more conservative implementation of filter diagonalization. The spectra obtained, called "hybrid" or HFDM spectra, are acquired by using regularized FDM to obtain an "infinite time" spectral est!
imate and then adding to it the difference between the DFT of the data and the finite time FDM estimate, over the same time interval. HFDM has a number of advantages compared to the EFDM spectra, where all features must be Lorentzian. They also show better resolution than DFT spectra. The HFDM spectrum is a reliable and robust way to try to extract more information from noisy, truncated data records and is less sensitive to the choice of regularization parameter. In multidimensional NMR of liquids, HFDM is a conservative way to handle the problems of noise, truncation, and spectral peaks that depart significantly from the model of a multidimensional Lorentzian peak.
Reprint Address:
Shaka, AJ, Univ Calif Irvine, Dept Chem, Irvine, CA 92617 USA.
Research Institution addresses:
[Ridge, Clark D.; Shaka, A. J.] Univ Calif Irvine, Dept Chem, Irvine, CA 92617 USA
E-mail Address:
ajshaka@uci.edu
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60
Times Cited:
0
Publisher:
AMER CHEMICAL SOC; 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Subject Category:
Chemistry, Physical; Physics, Atomic, Molecular & Chemical
ISSN:
1089-5639
DOI:
10.1021/jp808666f
IDS Number:
415ZK
========================================================================
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Title:
Water-Benzene Interactions: An Effective Fragment Potential and Correlated Quantum Chemistry Study
Authors:
Slipchenko, LV; Gordon, MS
Author Full Names:
Slipchenko, Lyudmila V.; Gordon, Mark S.
Source:
JOURNAL OF PHYSICAL CHEMISTRY A 113 (10): 2092-2102 MAR 12 2009
Language:
English
Document Type:
Article
KeyWords Plus:
MOLECULAR-ORBITAL METHODS; SELF-CONSISTENT-FIELD; DIP INFRARED-SPECTROSCOPY; BASIS-SET CONVERGENCE; GAUSSIAN-BASIS SETS; PI-PI-INTERACTIONS; AB-INITIO; WAVE-FUNCTIONS; COUPLED OSCILLATORS; INTERNAL-ROTATION
Abstract:
Structures and binding in small water-benzene complexes (1-8 water molecules and 1-2 benzene molecules) are studied using the general effective fragment potential (EFP) method. The lowest energy conformers of the clusters were found using a Monte Carlo technique. The binding energies in the smallest clusters (dimers, trimers, and tetramers) were also evaluated with second order perturbation theory (MP2) and coupled cluster theory (CCSD(T)). The EFP method accurately predicts structures and binding energies in the water-benzene complexes. Benzene is polarizable and consequently participates in hydrogen bond networking of water. Since the water-benzene interactions are only slightly weaker than water-water interactions, structures with different numbers of water-water, benzene-water, and benzene-benzene bonds often have very similar binding energies. This is a challenge for computational methods.
Reprint Address:
Gordon, MS, Iowa State Univ, Dept Chem, Ames, IA 50011 USA.
Research Institution addresses:
[Gordon, Mark S.] Iowa State Univ, Dept Chem, Ames, IA 50011 USA; Iowa State Univ, Ames Lab, Ames, IA 50011 USA
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Times Cited:
0
Publisher:
AMER CHEMICAL SOC; 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Subject Category:
Chemistry, Physical; Physics, Atomic, Molecular & Chemical
ISSN:
1089-5639
DOI:
10.1021/jp808845b
IDS Number:
415ZK
========================================================================
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Title:
Structure and Dynamics of Water Confined in Single-Wall Nanotubes
Authors:
Nanok, T; Artrith, N; Pantu, P; Bopp, PA; Limtrakul, J
Author Full Names:
Nanok, Tanin; Artrith, Nongnuch; Pantu, Piboon; Bopp, Philippe A.; Limtrakul, Jumras
Source:
JOURNAL OF PHYSICAL CHEMISTRY A 113 (10): 2103-2108 MAR 12 2009
Language:
English
Document Type:
Article
KeyWords Plus:
CARBON NANOTUBES; CHANNEL; PERMEATION; NANOPORES
Abstract:
The structure and dynamics of water confined in model single-wall carbon- and boron-nitride nanotubes (called SWCNT and SWBNNT, respectively) of different diameters have been investigated by molecular dynamics (MD) simulations at room temperature. The simulations were performed on periodically extended nanotubes filled with an amount of water that was determined by soaking a section of the nanotube in a water box in an NpT simulation (1 atm, 298 K). All MD production simulations were performed in the canonical (NVT) ensemble at a temperature of 298 K. Water was described by the extended simple point charge (SPC/E) model. The wall-water interactions were varied, within reasonable limits, to study the effect of a modified hydrophobicity of the pore walls. We report distribution functions for the water in the tubes in spherical and cylindrical coordinates and then look at the single-molecule dynamics, in particular self-diffusion. While this motion is slowed down in narrow tube!
s, in keeping with previous findings (Liu et al. J. Chem. Phys. 2005, 123, 234701-234707; Liu and Wang. Phys. Rev. 2005, 72, 085420/1-085420/4; Liu et a]. Langmuir 2005, 21, 12025-12030) bulk-water like self-diffusion coefficients are found in wider tubes, more or less independently of the wall-water interaction. There may, however, be an anomaly in the self-diffusion for the SWBNNT.
Reprint Address:
Limtrakul, J, Kasetsart Univ, Lab Computat & Appl Chem, Dept Chem, Fac Sci, Bangkok 10900, Thailand.
Research Institution addresses:
[Nanok, Tanin; Artrith, Nongnuch; Pantu, Piboon; Limtrakul, Jumras] Kasetsart Univ, Lab Computat & Appl Chem, Dept Chem, Fac Sci, Bangkok 10900, Thailand; [Nanok, Tanin; Artrith, Nongnuch; Pantu, Piboon; Limtrakul, Jumras] Kasetsart Univ, Ctr Nanotechnol, Bangkok 10900, Thailand; [Nanok, Tanin; Artrith, Nongnuch; Pantu, Piboon; Limtrakul, Jumras] Kasetsart Univ, NANOTEC Ctr Excellence, Natl Nanotechnol Ctr, Bangkok 10900, Thailand; [Bopp, Philippe A.] Univ Bordeaux 1, Dept Chem, F-33405 Talence, France
E-mail Address:
fscijrl@ku.ac.th
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Times Cited:
0
Publisher:
AMER CHEMICAL SOC; 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Subject Category:
Chemistry, Physical; Physics, Atomic, Molecular & Chemical
ISSN:
1089-5639
DOI:
10.1021/jp8088676
IDS Number:
415ZK
========================================================================
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Title:
Dynamic control of protein conformation transition in chromatographic separation based on hydrophobic interactions Molecular dynamics simulation
Authors:
Zhang, L; Lu, DN; Liu, Z
Author Full Names:
Zhang, Lin; Lu, Diannan; Liu, Zheng
Source:
JOURNAL OF CHROMATOGRAPHY A 1216 (12): 2483-2490 MAR 20 2009
Language:
English
Document Type:
Article
Author Keywords:
Hydrophobic interaction chromatography; Reversed-phase liquid chromatography; Dynamic elution; Protein unfolding; Aggregation
KeyWords Plus:
PHASE LIQUID-CHROMATOGRAPHY; GLOBULAR-PROTEINS; FOLDING KINETICS; LATTICE PROTEIN; AGGREGATION; MODEL; SURFACE; STABILITY; LYSOZYME; RENATURATION
Abstract:
Conformational transitions of a protein in hydrophobic interaction based chromatography, including hydrophobic interaction chromatography (HIC) and reversed-phase liquid chromatography (RPLC), and their impact on the separation process and performance were probed by molecular dynamics simulation of a 46-bead beta-barrel coarse-grained model protein in a confined pore, which represents the porous adsorbent. The transition of the adsorbed protein from the native conformation to an unfolded one occurred as a result of strong hydrophobic interactions with the pore surface, which reduced the formation of protein aggregates. The conformational transition was also displayed in the simulation once an elution buffer characterized by weaker hydrophobicity was introduced to strip protein from pore surface. The discharged proteins that underwent conformational transition were prone to aggregation; thus, an unsatisfactory yield of the native protein was obtained. An orthogonal experiment!
revealed that in addition to the strengths of the protein-protein and protein-adsorbent hydrophobic interactions, the elution time required to reduce the above-mentioned interactions also determined the yield of native protein by HIC and RPLC. Stepwise elution, characterized by sequential reduction of the hydrophobic interactions between the protein and adsorbent, was presented as a dynamic strategy for tuning conformational transitions to favor the native conformation and reduce the formation of protein aggregates during the elution process. The yield of the native protein obtained by this dynamic operation strategy was higher than that obtained by steady-state elution. The simulation study qualitatively reproduced the experimental observations and provided molecular insight that would be helpful for designing and optimizing HIC and RPLC separation of proteins. (c) 2009 Elsevier B.V. All rights reserved.
Reprint Address:
Liu, Z, Tsinghua Univ, Dept Chem Engn, Beijing 100084, Peoples R China.
Research Institution addresses:
[Zhang, Lin; Lu, Diannan; Liu, Zheng] Tsinghua Univ, Dept Chem Engn, Beijing 100084, Peoples R China
E-mail Address:
liuzheng@mail.tsinghua.edu.cn
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Times Cited:
0
Publisher:
ELSEVIER SCIENCE BV; PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
Subject Category:
Biochemical Research Methods; Chemistry, Analytical
ISSN:
0021-9673
DOI:
10.1016/j.chroma.2009.01.038
IDS Number:
419KH
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