Cited Article: Hummer, G. Water conduction through the hydrophobic channel of a carbon nanotube
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Number of Citing Articles: 8 new records this week (8 in this e-mail)
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Title:
Diffusion in quasi-one-dimensional structures with a periodic sharp narrowing of the cross section
Authors:
Makhnovskii, YA; Zitserman, VY; Berezhkovskii, AM
Author Full Names:
Makhnovskii, Yu. A.; Zitserman, V. Yu.; Berezhkovskii, A. M.
Source:
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY B 3 (2): 313-319 APR 2009
Language:
English
Document Type:
Article
KeyWords Plus:
ENTROPY BARRIER; TRANSPORT; KINETICS
Abstract:
The problem of diffusion of particles in a tube with periodically positioned partitions with circular orifices at the center of each was considered. Using an approach based on the methods and results of the theory of diffusion-controlled reactions and the idea of homogenization of the permeability of partitions, we derived a formula for the effective diffusion coefficient for the steady-state regime of the process. The accuracy and applicability domain of the formula were determined by comparing its predictions with computer simulation results.
Reprint Address:
Makhnovskii, YA, Russian Acad Sci, AV Topchiev Petrochem Synth Inst, Leninskii Pr 29, Moscow 117912, Russia.
Research Institution addresses:
[Makhnovskii, Yu. A.] Russian Acad Sci, AV Topchiev Petrochem Synth Inst, Moscow 117912, Russia; [Zitserman, V. Yu.] Russian Acad Sci, Joint Inst High Temp, Moscow 125412, Russia; [Berezhkovskii, A. M.] NIH, Math & Stat Comp Lab, Div Computat Biosci, Ctr Informat Technol, Bethesda, MD 20892 USA
E-mail Address:
yuam@ips.ac.ru
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Cited Reference Count:
36
Times Cited:
0
Publisher:
MAIK NAUKA/INTERPERIODICA/SPRINGER; 233 SPRING ST, NEW YORK, NY 10013-1578 USA
Subject Category:
Physics, Atomic, Molecular & Chemical
ISSN:
1990-7931
DOI:
10.1134/S1990793109020225
IDS Number:
445LD
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Title:
Infiltration of Electrolytes in Molecular-Sized Nanopores
Authors:
Liu, L; Chen, X; Lu, WY; Han, AJ; Qiao, Y
Author Full Names:
Liu, Ling; Chen, Xi; Lu, Weiyi; Han, Aijie; Qiao, Yu
Source:
PHYSICAL REVIEW LETTERS 102 (18): Art. No. 184501 MAY 8 2009
Language:
English
Document Type:
Article
KeyWords Plus:
CARBON NANOTUBES; ION-TRANSPORT; NANOFLUIDICS; PRESSURE; LIQUID; WATER
Abstract:
In both experiment and molecular simulation, it is found that a higher pressure is required to sustain the infiltration of smaller ions in a molecular-sized nanochannel. Simulations indicate that the effective ion solubility of the infiltrated liquid is reduced to nearly zero. Because of the strong interactions between the ion couples and the solid or liquid phases, an external force is required to continuously advance the confined liquid segment. The competition between the probability of ion entry and ion-couple formation causes the observed ion-size-dependent characteristics.
Reprint Address:
Qiao, Y, Univ Calif San Diego, Dept Struct Engn, La Jolla, CA 92093 USA.
Research Institution addresses:
[Lu, Weiyi; Han, Aijie; Qiao, Yu] Univ Calif San Diego, Dept Struct Engn, La Jolla, CA 92093 USA; [Liu, Ling; Chen, Xi] Columbia Univ, Sch Engn & Appl Sci, New York, NY 10027 USA
E-mail Address:
yqiao@ucsd.edu
Cited References:
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Cited Reference Count:
28
Times Cited:
0
Publisher:
AMER PHYSICAL SOC; ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
Subject Category:
Physics, Multidisciplinary
ISSN:
0031-9007
DOI:
10.1103/PhysRevLett.102.184501
IDS Number:
443ZF
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Title:
Hydrogen-bond dynamics of water in a quasi-two-dimensional hydrophobic nanopore slit
Authors:
Han, SH; Kumar, P; Stanley, HE
Author Full Names:
Han, Sungho; Kumar, Pradeep; Stanley, H. Eugene
Source:
PHYSICAL REVIEW E 79 (4): Art. No. 041202 Part 1 APR 2009
Language:
English
Document Type:
Article
Author Keywords:
hydrogen bonds; interface phenomena; liquid theory; molecular dynamics method; potential energy functions; water
KeyWords Plus:
DEPOLARIZED RAYLEIGH-SCATTERING; LIQUID WATER; CONFINED WATER; SUPERCOOLED WATER; WIDOM LINE; SPECTROSCOPY; TRANSITION; SIMULATION; CROSSOVER; KINETICS
Abstract:
We perform molecular dynamics simulations to investigate hydrogen-bond dynamics of the TIP5P (transferable intermolecular potential with five points) model of water confined in a quasi-two-dimensional hydrophobic nanopore slit. We find that even if the average number and the lifetime of hydrogen bonds are affected by nanoconfinement, the characteristics of hydrogen-bond dynamics in hydrophobic confined water are the same as in bulk water-such as an Arrhenius temperature dependence of average hydrogen-bond lifetime and a nonexponential behavior of lifetime distributions at short time scales. The different physical properties of water in hydrophobic confinement compared to bulk water-such as similar to 40 K temperature shift-may be primarily due to the reduction of the lifetime of hydrogen bonds in confined environments. We also find that the hydrogen-bond autocorrelation function exhibits a power-law tail following a stretched exponential behavior. The relaxation time of hydr!
ogen bonds in confined water is smaller than in bulk water. Further, we find that the temperature dependence of the relaxation time follows a power-law behavior, and the exponents for bulk and confined water are similar to each other.
Reprint Address:
Han, SH, Boston Univ, Ctr Polymer Studies, Boston, MA 02215 USA.
Research Institution addresses:
[Han, Sungho; Stanley, H. Eugene] Boston Univ, Ctr Polymer Studies, Boston, MA 02215 USA; [Han, Sungho; Stanley, H. Eugene] Boston Univ, Dept Phys, Boston, MA 02215 USA; [Kumar, Pradeep] Rockefeller Univ, Ctr Studies Phys & Biol, New York, NY 10021 USA
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47
Times Cited:
0
Publisher:
AMER PHYSICAL SOC; ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
Subject Category:
Physics, Fluids & Plasmas; Physics, Mathematical
ISSN:
1539-3755
DOI:
10.1103/PhysRevE.79.041202
IDS Number:
443WK
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Title:
Molecular dynamics of a water jet from a carbon nanotube
Authors:
Hanasaki, I; Yonebayashi, T; Kawano, S
Author Full Names:
Hanasaki, Itsuo; Yonebayashi, Toru; Kawano, Satoyuki
Source:
PHYSICAL REVIEW E 79 (4): Art. No. 046307 Part 2 APR 2009
Language:
English
Document Type:
Article
Author Keywords:
carbon nanotubes; flow simulation; jets; molecular dynamics method; nanofluidics; nozzles; pipe flow; water
KeyWords Plus:
NANOJET; SIMULATIONS; CONDUCTION; CURVATURE; DROPLETS; DIAMETER; RUPTURE; MODEL; FLOW
Abstract:
A carbon nanotube (CNT) can be viewed as a molecular nozzle. It has a cylindrical shape of atomistic regularity, and the diameter can be even less than 1 nm. We have conducted molecular-dynamics simulations of water jet from a (6,6) CNT that confines water in a form of single-file molecular chain. The results show that the water forms nanoscale clusters at the outlet and they are released intermittently. The jet breakup is dominated by the thermal fluctuations, which leads to the strong dependence on the temperature. The cluster size n decreases and the release frequency f increases at higher temperatures. The f roughly follows the reaction kinetics by the transition state theory. The speed of a cluster is proportional to the 1/root n because of the central limit theorem. These properties make great contrast with the macroscopic liquid jets.
Reprint Address:
Hanasaki, I, Osaka Univ, Grad Sch Engn Sci, Dept Mech Sci & Bioengn, Machikaneyama Cho 1-3, Osaka 5608531, Japan.
Research Institution addresses:
[Hanasaki, Itsuo; Yonebayashi, Toru; Kawano, Satoyuki] Osaka Univ, Grad Sch Engn Sci, Dept Mech Sci & Bioengn, Osaka 5608531, Japan
E-mail Address:
hanasaki@me.es.osaka-u.ac.jp; kawano@me.es.osaka-u.ac.jp
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40
Times Cited:
0
Publisher:
AMER PHYSICAL SOC; ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
Subject Category:
Physics, Fluids & Plasmas; Physics, Mathematical
ISSN:
1539-3755
DOI:
10.1103/PhysRevE.79.046307
IDS Number:
443WL
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Title:
Nanofluidic Transport in Branching Nanochannels: A Molecular Sieve Based on Y-Junction Nanotubes
Authors:
Liu, L; Chen, X
Author Full Names:
Liu, Ling; Chen, Xi
Source:
JOURNAL OF PHYSICAL CHEMISTRY B 113 (18): 6468-6472 MAY 7 2009
Language:
English
Document Type:
Article
KeyWords Plus:
CARBON NANOTUBES; FLOW-CONTROL; FORCE-FIELD; FLUID-FLOW; NANOPORES; NETWORKS; DYNAMICS; SURFACE; LIQUID; WATER
Abstract:
Using molecular dynamics (MD) simulations, we study the fundamental partitioning and screening behaviors of nanofluids confined in Y-junction nanochannels, and demonstrate their feasibility as efficient molecular sieves. A flow of gas or liquid molecules is partitioned at the junction and separated into the two side branches with different volume fractions. The opening-gaps of the side branches are manipulated, and the sieve characteristics are explored as the gas phase, mixture composition/ratio, and opening dimensions are varied. The studies provide design principles for a molecular sieve with maximum probability passing one type of molecule into a screening branch, and meanwhile maximizing the rejection rate of other types of molecules.
Reprint Address:
Chen, X, Columbia Univ, Columbia Nanomech Res Ctr, Sch Engn & Appl Sci, Mail Code 4709, New York, NY 10027 USA.
Research Institution addresses:
[Liu, Ling; Chen, Xi] Columbia Univ, Columbia Nanomech Res Ctr, Sch Engn & Appl Sci, New York, NY 10027 USA
E-mail Address:
xichen@civil.columbia.edu
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48
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/jp900721h
IDS Number:
440FZ
========================================================================
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Title:
Molecular Insight into Protein Conformational Transition in Hydrophobic Charge Induction Chromatography: A Molecular Dynamics Simulation
Authors:
Zhang, L; Zhao, GF; Sun, Y
Author Full Names:
Zhang, Lin; Zhao, Guofeng; Sun, Yan
Source:
JOURNAL OF PHYSICAL CHEMISTRY B 113 (19): 6873-6880 MAY 14 2009
Language:
English
Document Type:
Article
KeyWords Plus:
PHASE LIQUID-CHROMATOGRAPHY; FOLDING KINETICS; PURIFICATION; MODEL; ANTIBODIES; SEPARATION; FRAGMENTS; PATHWAYS; SURFACE; MOBILE
Abstract:
Hydrophobic charge induction chromatography (HCIC) is an adsorption chromatography combining hydrophobic interaction in adsorption with electrostatic repulsion in elution. The method has been successfully applied in the separation and purification of antibodies and other proteins. However, little is understood about protein conformational transition and the dynamic process within adsorbent pores. In the present study, a pore model is established to represent the realistic porous adsorbent composed of matrix and immobilized HCIC ligands. Protein adsorption, desorption, and conformational transition in the HCIC pore and its implications to the separation performance are shown by a molecular dynamics simulation of a 46-bead beta-barrel coarse-grained model protein in the adsorbent pore. Repeated adjustment of both protein position and orientation is observed before reaching a stable adsorption. Once the protein is adsorbed, there is a dynamic equilibrium between unfolding and r!
efolding. The effect of hydrophobic interaction strength between protein and ligands on adsorption phenomena is then examined. Strong hydrophobic interaction, representing the presence of high-concentration lyotropic salt in mobile phase, can speed up the adsorption but cause protein unfolding more significantly. On the contrary, weak hydrophobic interaction, representing the absence of a lyotropic salt or the presence of a chaotropic agent, can reserve native protein conformation but does not lead to stable adsorption. In the elution, protein unfolding occurs due to simultaneous hydrophobic adsorption and electrostatic repulsion in the opposite directions. When the protein has been desorbed, the conformational transition between unfolded and native protein is still observed due to the long-range nature of electrostatic interaction. The simulation has provided molecular insight into protein conformational transition in the whole HCIC process, and it would be beneficial to t!
he rational design of ligands and parameter optimizations for !
high-per
formance HCIC.
Reprint Address:
Sun, Y, Tianjin Univ, Dept Biochem Engn, Sch Chem Engn & Technol, Tianjin 300072, Peoples R China.
Research Institution addresses:
[Zhang, Lin; Zhao, Guofeng; Sun, Yan] Tianjin Univ, Dept Biochem Engn, Sch Chem Engn & Technol, Tianjin 300072, Peoples R China
E-mail Address:
ysun@tju.edu.cn
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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/jp809754k
IDS Number:
443CP
========================================================================
*Record 7 of 8.
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Title:
Water Confined in Carbon Nanotubes: Magnetic Response and Proton Chemical Shieldings
Authors:
Huang, P; Schwegler, E; Galli, G
Author Full Names:
Huang, Patrick; Schwegler, Eric; Galli, Giulia
Source:
JOURNAL OF PHYSICAL CHEMISTRY C 113 (20): 8696-8700 MAY 21 2009
Language:
English
Document Type:
Article
KeyWords Plus:
1ST PRINCIPLES SIMULATIONS; DENSITY-FUNCTIONAL THEORY; LIQUID WATER; AB-INITIO; NMR; SHIFTS; ACCURACY
Abstract:
We study the proton nuclear magnetic resonance of a model system consisting of liquid water confined in carbon nanotubes (CNTs). Chemical shieldings are evaluated from linear response theory, where the electronic structure is derived from density functional theory with plane-wave basis sets and periodic boundary conditions. The shieldings are sampled from trajectories generated via first-principles molecular dynamics simulations at ambient conditions for water confined in (14,0) and (19,0) CNTs with diameters d = 11 and 14.9 angstrom, respectively. We find that confinement within the CNT leads to a large (ca. -23 ppm) upfield shift relative to bulk liquid water. This shift is a consequence of strongly anisotropic magnetic fields induced in the CNT by an applied magnetic field.
Reprint Address:
Huang, P, Lawrence Livermore Natl Lab, Phys & Life Sci Directorate, 7000 E Ave, Livermore, CA 94551 USA.
Research Institution addresses:
[Huang, Patrick; Schwegler, Eric] Lawrence Livermore Natl Lab, Phys & Life Sci Directorate, Livermore, CA 94551 USA; [Galli, Giulia] Univ Calif Davis, Dept Chem, Davis, CA 95616 USA
E-mail Address:
huang26@llnl.gov
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Times Cited:
0
Publisher:
AMER CHEMICAL SOC; 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Subject Category:
Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary
ISSN:
1932-7447
DOI:
10.1021/jp811060y
IDS Number:
446AY
========================================================================
*Record 8 of 8.
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Title:
Water nanodroplets confined in zeolite pores
Authors:
Coudert, FX; Cailliez, F; Vuilleuinier, R; Fuchs, AH; Boutin, A
Author Full Names:
Coudert, Francois-Xavier; Cailliez, Fabien; Vuilleuinier, Rodolphe; Fuchs, Alain H.; Boutin, Anne
Source:
FARADAY DISCUSSIONS 141: 377-398 2009
Language:
English
Document Type:
Article
KeyWords Plus:
FREQUENCY VIBRATIONAL SPECTROSCOPY; INITIO MOLECULAR-DYNAMICS; MONTE-CARLO SIMULATIONS; FAUJASITE-TYPE ZEOLITES; HYDROPHOBIC NANOPORES; SILICALITE-1 ZEOLITE; LIQUID WATER; RANDOM-WALK; ADSORPTION; DENSITY
Abstract:
We provide a comprehensive depiction of the behaviour of a nanodroplet of 20 water molecules confined in the pores of a series of 3D-connected isostructural zeolites with varying acidity, by means of molecular simulations. Both grand canonical Monte Carlo simulations using classical interatomic forcefields and first-principles Car-Parrinello molecular dynamics were used in order to characterise the behaviour of confined water by computing it range of properties, front thermodynamic quantities to electronic properties such its dipole moment, including structural and dynamical information. From the thermodynamic point of vie x, we have identified the all-silica zeolite as hydrophobic, and the cationic zeolites its hydrophilic; the condensation transition in the first case was demonstrated to be of first order. Furthermore. in-depth analysis of the dynamical and electronic properties of water showed that water in the hydrophobic zeolite behaves as a nanodroplet trying to close !
its hydrogen-bond network onto itself, with I few short-lived dangling Oil groups. while water in hydrophilic zeolites "opens up" to form weak hydrogen bonds with the zeolite oxygen atoms. Finally, the dipole moment of confined Water is studied and the contributions of water self-polarisation and the zeolite electric field are discussed.
Reprint Address:
Boutin, A, Univ Paris 11, Chim Phys Lab, F-91405 Orsay, France.
Research Institution addresses:
[Coudert, Francois-Xavier; Boutin, Anne] Univ Paris 11, Chim Phys Lab, F-91405 Orsay, France; [Vuilleuinier, Rodolphe] Univ Paris 06, Lab Phys Theor Mat Condensee, F-75005 Paris, France; [Cailliez, Fabien; Fuchs, Alain H.] Ecole Natl Super Chim Paris Chim ParisTech, F-75005 Paris, France
E-mail Address:
anne.boutin@lep.u-psud.fr
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Times Cited:
0
Publisher:
ROYAL SOC CHEMISTRY; THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND
Subject Category:
Chemistry, Physical
ISSN:
1364-5498
DOI:
10.1039/b804992k
IDS Number:
444EZ
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