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Friday, May 20, 2011

ISI Web of Knowledge Alert - Hummer, G

ISI Web of Knowledge Citation Alert

Cited Article: Hummer, G. Water conduction through the hydrophobic channel of a carbon nanotube
Alert Expires: 22 AUG 2011
Number of Citing Articles: 6 new records this week (6 in this e-mail)
Organization ID: 3b97d1bbc1878baed0ab183d8b03130b
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Title:
Measurement of the Rate of Water Translocation through Carbon Nanotubes

Authors:
Qin, XC; Yuan, QZ; Zhao, YP; Xie, SB; Liu, ZF

Author Full Names:
Qin, Xingcai; Yuan, Quanzi; Zhao, Yapu; Xie, Shubao; Liu, Zhongfan

Source:
NANO LETTERS 11 (5): 2173-2177 MAY 2011

Language:
English

Document Type:
Article

Author Keywords:
Nanofluidics; water flow velocity; enhancement factor; slip length; CNT-FET

KeyWords Plus:
ELECTRICAL BREAKDOWN; RAMAN-SPECTROSCOPY; FLOW; TRANSPORT; GROWTH

Abstract:
We present an approach for measuring the water flow rate through individual ultralong carbon nanotubes (CNTs) using field effect transistors array defined on individual tubes. Our work exhibits a rate enhancement of 882-51 and a slip length of 53-8 nm for CNTs with diameters of 0.81-1.59 nm. We also found that the enhancement factor does not increase monotonically with shrinking tube diameter and there exists a discontinuous region around 0.98-1.10 nm. We believe that these single-tube level results would help understand the intrinsic nanofluidics of water in CNTs.

Reprint Address:
Liu, ZF, Peking Univ, Coll Chem & Mol Engn, State Key Lab Struct Chem Unstable & Stable Speci, Ctr Nanochem,Beijing Natl Lab Mol Sci, Beijing 100871, Peoples R China.

Research Institution addresses:
[Qin, Xingcai; Xie, Shubao; Liu, Zhongfan] Peking Univ, Coll Chem & Mol Engn, State Key Lab Struct Chem Unstable & Stable Speci, Ctr Nanochem,Beijing Natl Lab Mol Sci, Beijing 100871, Peoples R China; [Yuan, Quanzi; Zhao, Yapu] Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China

E-mail Address:
zfliu@pku.edu.cn

Cited References:
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Cited Reference Count:
21

Times Cited:
0

Publisher:
AMER CHEMICAL SOC; 1155 16TH ST, NW, WASHINGTON, DC 20036 USA

Subject Category:
Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter

ISSN:
1530-6984

DOI:
10.1021/n1200843g

IDS Number:
761CN

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Title:
Effect of Electric Field on Liquid Infiltration into Hydrophobic Nanopores

Authors:
Xu, BX; Qiao, Y; Zhou, QL; Chen, X

Author Full Names:
Xu, Baoxing; Qiao, Yu; Zhou, Qulan; Chen, Xi

Source:
LANGMUIR 27 (10): 6349-6357 MAY 17 2011

Language:
English

Document Type:
Article

KeyWords Plus:
CARBON NANOTUBES; MOLECULAR-DYNAMICS; SILICA-GEL; WATER; SURFACES; CAPILLARITY; SIMULATIONS; NANOSCALE; TRANSPORT; CHANNELS

Abstract:
Understanding the variation of nanofluidic behavior in the presence of an external electric field is critical for controlling and designing nanofluidic devices. By studying the critical infiltration pressure of liquids into hydrophobic nanopores using molecular dynamics (MD) simulations and experiments, important insights can be gained on the variation of the effective liquid solid interfacial tension with the magnitude and sign of electric field, as well as its coupling with the pore size and the solid and liquid species. It is found that the effective hydrophobicity reduces with the increase of electric intensity and/or pore size, and the behavior is asymmetric with respect to the direction of the electric field. The underlying molecular mechanisms are revealed via the study of the density profile, contact angle, and surface tension of confined liquid molecules.

Reprint Address:
Chen, X, Columbia Univ, Columbia Nanomech Res Ctr, Dept Earth & Environm Engn, New York, NY 10027 USA.

Research Institution addresses:
[Xu, Baoxing; Chen, Xi] Columbia Univ, Columbia Nanomech Res Ctr, Dept Earth & Environm Engn, New York, NY 10027 USA; [Qiao, Yu] Univ Calif San Diego, Dept Struct Engn, La Jolla, CA 92093 USA; [Zhou, Qulan] Xi An Jiao Tong Univ, State Key Lab Multiphase Flow Power Engn, Xian 710049, Peoples R China; [Chen, Xi] Xi An Jiao Tong Univ, Sch Aerosp, Xian 710049, Peoples R China; [Chen, Xi] Hanyang Univ, Dept Civil & Environm Engn, Seoul 133791, South Korea

E-mail Address:
qlzhou@mail.xjtu.edu.cn; xichen@columbia.edu

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43

Times Cited:
0

Publisher:
AMER CHEMICAL SOC; 1155 16TH ST, NW, WASHINGTON, DC 20036 USA

Subject Category:
Chemistry, Multidisciplinary; Chemistry, Physical; Materials Science, Multidisciplinary

ISSN:
0743-7463

DOI:
10.1021/la200477y

IDS Number:
760AL

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Title:
Vibrational Energy Transfer between Carbon Nanotubes and Nonaqueous Solvents: A Molecular Dynamics Study

Authors:
Nelson, TR; Chaban, VV; Prezhdo, VV; Prezhdo, OV

Author Full Names:
Nelson, Tammie R.; Chaban, Vitaly V.; Prezhdo, Victor V.; Prezhdo, Oleg V.

Source:
JOURNAL OF PHYSICAL CHEMISTRY B 115 (18): 5260-5267 MAY 12 2011

Language:
English

Document Type:
Article

KeyWords Plus:
SOLVATION DYNAMICS; HYDRATED ELECTRON; AB-INITIO; SIMULATION; WATER; ACETONITRILE; RELAXATION; FUNCTIONALIZATION

Abstract:
We report molecular dynamics (MD) simulation of energy exchange between single-walled carbon nanotubes (CNTs) and two aprotic solvents, acetonitrile and cyclohexane. Following our earlier study of hydrated CNTs, we find that the time scales and molecular mechanisms of the energy transfer are largely independent of the nature of the surrounding medium, and therefore, should hold for other media including polymer matrices and DNA. The vibrational energy exchange between CNT and solvents exhibits two time-scales. Over half of the energy is transferred in less than one picosecond, indicating that the dominant exchange mechanism is inertial relaxation. It occurs by collisions of solvent molecules with CNT walls, facilitated by the short-range Lennard-Jones interaction. Additional several picoseconds are required for the remainder of the vibrational energy exchange, corresponding to the diffusive relaxation mechanism and involving collective molecular motions. The faster stage of t
he CNT-solvent energy exchange occurs on the same time-scale, and therefore, competes with the vibrational energy relaxation inside CNTs. The energy exchange time-scales are significantly influenced by the arrangement of solvent molecules inside CNTs. Generally, the effects of confinement on the dynamics can be rationalized by analysis of the solvent structure. For the same CNT diameter, the extent of the confinement effect strongly depends on the size of the solvent molecules. Icelike properties in water seen in small CNTs disappear in CNTs with intermediate diameters. In acetonitrile and cyclohexane, medium size CNTs still show strong confinement effects. Rotational motions of acetonitrile molecules are inhibited, and the cyclohexane density is dramatically decreased. The disbalance between the local temperatures of the inside and outside regions of the solvent equilibrates through a tube-mediated interaction, rather than by a direct coupling between the two solvent subsys
tems. In all cases, the CNT-solvent energy transfer is media!
ted by s
low motions in the frequency range of CNT radial breathing modes.

Reprint Address:
Prezhdo, OV, Univ Rochester, Dept Chem, Rochester, NY 14627 USA.

Research Institution addresses:
[Chaban, Vitaly V.; Prezhdo, Oleg V.] Univ Rochester, Dept Chem, Rochester, NY 14627 USA; [Nelson, Tammie R.] Univ Washington, Dept Chem, Seattle, WA 98195 USA; [Prezhdo, Victor V.] Jan Kochanowski Univ, Inst Chem, PL-25406 Kielce, Poland

E-mail Address:
oleg.prezhdo@rochester.edu

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53

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/jp108776q

IDS Number:
757ZA

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Title:
Vibrational Spectroscopy of Water in Narrow Nanopores

Authors:
Weinwurm, M; Dellago, C

Author Full Names:
Weinwurm, Marcus; Dellago, Christoph

Source:
JOURNAL OF PHYSICAL CHEMISTRY B 115 (18): 5268-5277 MAY 12 2011

Language:
English

Document Type:
Article

KeyWords Plus:
ULTRAFAST INFRARED-SPECTROSCOPY; HYDROGEN-BOND DYNAMICS; CARBON NANOTUBES; LIQUID WATER; MOLECULAR SIMULATION; DILUTE HOD; D2O; CONDUCTION; TRANSPORT; MODELS

Abstract:
Inside narrow pores, for instance, realized as carbon nanotubes, water forms structures that strongly differ from the structure of bulk liquid water or ice. Here we compute vibrational spectra of such systems using molecular dynamics simulation combined with quantum mechanical perturbation theory. We focus on the spectroscopic response of single-file water chains in pores with subnanometer diameter, finding characteristic signatures of dangling and hydrogen-bonded hydrogen configurations occurring in this particular form of water. These features in the absorption spectra permit us to distinguish single-file water from the stacked-ring structures that form in wider pores. As previously observed in bulk liquid water, the vibrational frequency of the OH stretch of an HDO molecule in a system of D2O molecules is essentially determined by the electric field acting at the position of the hydrogen atom, providing a way to link the spectroscopic response to the local charge distribut
ion of specific molecular arrangements.

Reprint Address:
Dellago, C, Univ Vienna, Fac Phys, Boltzmanngasse 5, A-1090 Vienna, Austria.

Research Institution addresses:
[Weinwurm, Marcus; Dellago, Christoph] Univ Vienna, Fac Phys, A-1090 Vienna, Austria

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Cited Reference Count:
49

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/jp109037q

IDS Number:
757ZA

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Title:
Effect of Curvature on the alpha-Helix Breaking Tendency of Carbon Based Nanomaterials

Authors:
Balamurugan, K; Singam, ERA; Subramanian, V

Author Full Names:
Balamurugan, K.; Singam, E. R. Azhagiya; Subramanian, V.

Source:
JOURNAL OF PHYSICAL CHEMISTRY C 115 (18): 8886-8892 MAY 12 2011

Language:
English

Document Type:
Article

KeyWords Plus:
MOLECULAR-DYNAMICS; NANOTUBE MEMBRANES; FORCE-FIELD; SIMULATION; PROTEINS; PEPTIDE

Abstract:
Our previous study on the interaction of alpha-helical peptide with single walled carbon nanotubes (CNTs) has revealed the structural basis for the helix breaking tendency of the CNT and associated energetics (J. Phys. Chem. B 2010, 114, 14048). In this study, a systematic attempt has been made to explore the relationship between the curvature of carbon nanomaterials (NMs) and their alpha-helix breaking tendency. The interaction of a model alpha-helical peptide, polyalanine consisting of 40 residues (PA(40)) with CNTs of different chiralities ((6,6), (10,10), (14,14), and (18,18)) and planar graphene sheet has been investigated using molecular dynamics (MD) simulation approach. The structural changes in the helical peptide which is adsorbed onto the surface of the NMs of different curvatures have been derived from the MD simulation. The role of electrostatic and van der Waals energies in the interaction process has also been obtained from the MD trajectory. Results show that
the extent of helix breakage induced by the NMs is inversely proportional to their curvature; that is, the helix breaking tendency is minimum for the CNT having the highest curvature and maximum for the planar graphene sheet.

Reprint Address:
Subramanian, V, Cent Leather Res Inst, Chem Lab, Council Sci & Ind Res, Madras 600020, Tamil Nadu, India.

Research Institution addresses:
[Balamurugan, K.; Singam, E. R. Azhagiya; Subramanian, V.] Cent Leather Res Inst, Chem Lab, Council Sci & Ind Res, Madras 600020, Tamil Nadu, India

E-mail Address:
subuchem@hotmail.com

Cited References:
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Cited Reference Count:
40

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/jp110898r

IDS Number:
757ZB

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Title:
Salty water desalination using carbon nanotubes membrane

Authors:
Tofighy, MA; Shirazi, Y; Mohammadi, T; Pak, A

Author Full Names:
Tofighy, Maryam Ahmadzadeh; Shirazi, Yaser; Mohammadi, Toraj; Pak, Afshin

Source:
CHEMICAL ENGINEERING JOURNAL 168 (3): 1064-1072 APR 15 2011

Language:
English

Document Type:
Article

Author Keywords:
Carbon nanotubes membrane; Salty water desalination; Taguchi method

KeyWords Plus:
METAL-IONS; CVD

Abstract:
Carbon nanotube (CNT) film was synthesized directly on macroporous surface of a-alumina support by chemical vapor deposition (CVD) of cyclohexanol and ferrocene in nitrogen atmosphere at 650 degrees C, and oxidized using HNO3 and H2SO4 and then employed as membrane in desalination process (sodium chloride removal from water). In order to enhance the performance of the oxidized CNTs membrane, effects of operating parameters on the yield of desalinated water (separation percent and permeate flux) were studied. Four parameters at three levels were selected: feed concentration (10,000, 20,000 and 30,000 ppm), temperature (25. 35 and 45 degrees C), pressure (4, 7 and 10 bar) and flow rate (200, 350 and 5001/h). Taguchi method was used to plan a minimum number of experiments and to find the optimal conditions. The results showed that increasing feed concentration, temperature and flow rate as well as decreasing pressure optimize the performance of the oxidized CNTs membrane (separa
tion percent and permeate flux). Analysis of variance (ANOVA) was applied and it was found that temperature is the most influential factor on the oxidized CNTs membrane performance (its contribution percentage was calculated to be about 60%). (C) 2011 Elsevier B.V. All rights reserved.

Reprint Address:
Mohammadi, T, Iran Univ Sci & Technol IUST, Res Ctr Membrane Separat Proc, Fac Chem Engn, Tehran, Iran.

Research Institution addresses:
[Tofighy, Maryam Ahmadzadeh; Shirazi, Yaser; Mohammadi, Toraj; Pak, Afshin] Iran Univ Sci & Technol IUST, Res Ctr Membrane Separat Proc, Fac Chem Engn, Tehran, Iran

E-mail Address:
torajmohammadi@iust.ac.ir

Cited References:
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Cited Reference Count:
33

Times Cited:
0

Publisher:
ELSEVIER SCIENCE SA; PO BOX 564, 1001 LAUSANNE, SWITZERLAND

Subject Category:
Engineering, Environmental; Engineering, Chemical

ISSN:
1385-8947

DOI:
10.1016/j.cej.2011.01.086

IDS Number:
761BI

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Friday, May 13, 2011

ISI Web of Knowledge Alert - Hummer, G

ISI Web of Knowledge Citation Alert

Cited Article: Hummer, G. Water conduction through the hydrophobic channel of a carbon nanotube
Alert Expires: 22 AUG 2011
Number of Citing Articles: 2 new records this week (2 in this e-mail)
Organization ID: 3b97d1bbc1878baed0ab183d8b03130b
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Title:
A mechanical model for single-file transport of water through carbon nanotube membranes

Authors:
Chan, Y; Hill, JM

Author Full Names:
Chan, Yue; Hill, James M.

Source:
JOURNAL OF MEMBRANE SCIENCE 372 (1-2): 57-65 APR 15 2011

Language:
English

Document Type:
Article

Author Keywords:
Single-file transport; Continuous approximation; Classical phonon theory; Carbon nanotube; Water molecules

KeyWords Plus:
DIFFUSION; CHANNEL; FULLERENES; ATOMS; IONS; BEHAVIOR; FLOW

Abstract:
Carbon nanotubes can be embedded into a polymer matrix to manufacture nanotube membranes generating rapid water transport. In particular, for nanotubes of small radii, the single-file transport of water diffusing rapidly and concertedly through densely filled carbon nanotubes has been reported. In this paper, we provide an additional methodology to investigate such problems by employing both applied mathematical modelling and classical phonon theory. Our approach has the merit of giving rise to rapid computational times in comparison to the molecular dynamics simulations approach. The total energy of a water molecule inside a carbon nanotube can be determined analytically using point-point interactions and the continuous approximation. In addition, we may use classical phonon theory for the collective motion of water molecules inside the nanotube to formulate the basic equations of motion for water diffusing through a carbon nanotube. Upon making a 'sufficiently long' hypoth!
esis, the average water flow time can be deduced analytically. Furthermore, we incorporate external forces at the tube ends and show that water is virtually incompressible for external forces up to 3 pN. We also determine the variation of the water flow time under random fluctuations in the presence of the external forces and find that the random effect diminishes as the external force increases. This outcome could open up a precise engineering approach for using such nanotube membranes in numerous applications. (C) 2011 Elsevier B.V. All rights reserved.

Reprint Address:
Chan, Y, Univ Adelaide, Nanomech Grp, Sch Math Sci, Adelaide, SA 5005, Australia.

Research Institution addresses:
[Chan, Yue; Hill, James M.] Univ Adelaide, Nanomech Grp, Sch Math Sci, Adelaide, SA 5005, Australia

E-mail Address:
yue.chan@adelaide.edu.au

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Cited Reference Count:
43

Times Cited:
0

Publisher:
ELSEVIER SCIENCE BV; PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS

Subject Category:
Engineering, Chemical; Polymer Science

ISSN:
0376-7388

DOI:
10.1016/j.memsci.2011.01.040

IDS Number:
754CI

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Title:
Phase transition of nanotube-confined water driven by electric field

Authors:
Fu, ZM; Luo, Y; Ma, JP; Wei, GH

Author Full Names:
Fu, Zhaoming; Luo, Yin; Ma, Jianpeng; Wei, Guanghong

Source:
JOURNAL OF CHEMICAL PHYSICS 134 (15): Art. No. 154507 APR 21 2011

Language:
English

Document Type:
Article

KeyWords Plus:
WALLED CARBON NANOTUBES; ICE-NANOTUBES; TRANSPORT-PROPERTIES; CHANNEL; DYNAMICS; NMR

Abstract:
The effects of electric field on the phase behaviors of water encapsulated in a thick single-walled carbon nanotube (SWCNT) (diameter = 1.2 nm) have been studied by performing extensive molecular dynamics simulations at atmospheric pressure. We found that liquid water can freeze continuously into either pentagonal or helical solidlike ice nanotube in SWCNT, depending on the strengths of the external electric field applied along the tube axis. Remarkably, the helical one is new ice phase which was not observed previously in the same size of SWCNT in the absence of electric field. Furthermore, a discontinuous solid-solid phase transition is observed between pentagonal and helical ice nanotubes as the strengths of the external electric field changes. The mechanism of electric-field-induced phase transition is discussed. The dependence of ice structures on the chiralities of SWCNTs is also investigated. Finally, we present a phase diagram of confined water in the electric field-!
temperature plane. (C) 2011 American Institute of Physics. [doi:10.1063/1.3579482]

Reprint Address:
Wei, GH, Fudan Univ, State Key Lab Surface Phys, Key Lab Computat Phys Sci, Minist Educ, Shanghai 200433, Peoples R China.

Research Institution addresses:
[Fu, Zhaoming; Luo, Yin; Wei, Guanghong] Fudan Univ, State Key Lab Surface Phys, Key Lab Computat Phys Sci, Minist Educ, Shanghai 200433, Peoples R China; [Fu, Zhaoming; Luo, Yin; Wei, Guanghong] Fudan Univ, Dept Phys, Shanghai 200433, Peoples R China; [Ma, Jianpeng] Rice Univ, Verna & Marrs McLean Dept Biochem & Mol Biol, Baylor Coll Med, Houston, TX USA; [Ma, Jianpeng] Rice Univ, Dept Bioengn, Houston, TX USA

E-mail Address:
ghwei@fudan.edu.cn

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Cited Reference Count:
32

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:
10.1063/1.3579482

IDS Number:
754FM

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Friday, May 6, 2011

ISI Web of Knowledge Alert - Hummer, G

ISI Web of Knowledge Citation Alert

Cited Article: Hummer, G. Water conduction through the hydrophobic channel of a carbon nanotube
Alert Expires: 22 AUG 2011
Number of Citing Articles: 4 new records this week (4 in this e-mail)
Organization ID: 3b97d1bbc1878baed0ab183d8b03130b
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Title:
Theory and simulations of water flow through carbon nanotubes: prospects and pitfalls

Authors:
Bonthuis, DJ; Rinne, KF; Falk, K; Kaplan, CN; Horinek, D; Berker, AN; Bocquet, L; Netz, RR

Author Full Names:
Bonthuis, Douwe Jan; Rinne, Klaus F.; Falk, Kerstin; Kaplan, C. Nadir; Horinek, Dominik; Berker, A. Nihat; Bocquet, Lyderic; Netz, Roland R.

Source:
JOURNAL OF PHYSICS-CONDENSED MATTER 23 (18): Art. No. 184110 Sp. Iss. SI MAY 11 2011

Language:
English

Document Type:
Article

KeyWords Plus:
NANOFLUIDIC CHANNELS; HYDROPHILIC SURFACES; INTERFACIAL WATER; ENERGY-CONVERSION; TRANSPORT; CHARGE; ELECTROKINETICS; MICROFLUIDICS; NANOCHANNELS; ALGORITHMS

Abstract:
We study water flow through carbon nanotubes using continuum theory and molecular dynamics simulations. The large slip length in carbon nanotubes greatly enhances the pumping and electrokinetic energy conversion efficiency. In the absence of mobile charges, however, the electro-osmotic flow vanishes. Uncharged nanotubes filled with pure water can therefore not be used as electric field-driven pumps, contrary to some recently ventured ideas. This is in agreement with results from a generalized hydrodynamic theory that includes the angular momentum of rotating dipolar molecules. The electro-osmotic flow observed in simulations of such carbon nanotubes is caused by an imprudent implementation of the Lennard-Jones cutoff. We also discuss the influence of other simulation parameters on the spurious electro-osmotic flow.

Reprint Address:
Bonthuis, DJ, Tech Univ Munich, Dept Phys, D-85748 Garching, Germany.

Research Institution addresses:
[Bonthuis, Douwe Jan; Rinne, Klaus F.; Kaplan, C. Nadir; Horinek, Dominik; Berker, A. Nihat; Bocquet, Lyderic; Netz, Roland R.] Tech Univ Munich, Dept Phys, D-85748 Garching, Germany; [Falk, Kerstin; Bocquet, Lyderic] Univ Lyon 1, CNRS, Lab PMCN, UMR 5586, F-69622 Villeurbanne, France; [Kaplan, C. Nadir] Brandeis Univ, Martin Fisher Sch Phys, Waltham, MA 02454 USA; [Berker, A. Nihat] Sabanci Univ, TR-34956 Istanbul, Turkey

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51

Times Cited:
0

Publisher:
IOP PUBLISHING LTD; DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND

Subject Category:
Physics, Condensed Matter

ISSN:
0953-8984

DOI:
10.1088/0953-8984/23/18/184110

IDS Number:
752WD

========================================================================

*Record 2 of 4.
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Title:
Molecular Simulations of the Structure and Dynamics of Water Confined between Alkanethiol Self-Assembled Monolayer Plates

Authors:
Layfield, JP; Troya, D

Author Full Names:
Layfield, Joshua P.; Troya, Diego

Source:
JOURNAL OF PHYSICAL CHEMISTRY B 115 (16): 4662-4670 APR 28 2011

Language:
English

Document Type:
Article

KeyWords Plus:
RANGE HYDROPHOBIC ATTRACTION; HIGH-PRESSURE CRYSTALLOGRAPHY; LONG-RANGE; AQUEOUS-ELECTROLYTE; FORCE MICROSCOPY; LIQUID WATER; DISSOLVED-GAS; PROTEIN TETRABRACHION; POTENTIAL FUNCTIONS; LENGTH SCALES

Abstract:
We have studied structural and dynamic properties of water confined between hydrophobic alkanethiol self-assembled monolayers (SAMs) using molecular-dynamics simulations. After quantifying the hydrophobic nature of the SAM surfaces via contact-angle calculations involving water droplets, we analyze the effect that the hydrophobic surfaces have on structural properties of the cofined water such as density, tetrahedral ordering, orientational structure at the SAM-water interface, and on dynamical properties via calculation of diffusion coefficients. Both the SPC/E and TIP5P water models have been utilized in the calculations. All of the analyses of the structures and dynamics of water are performed as a function of separation from the surface with a focus on determining the range of the effect of hydrophobic surfaces on the water film. We show that the effects of the surface are not noticeable at water-film depths of approximately 1 nm for the structural properties examined. Ho
wever, calculated diffusion coefficients in the plane of the surface indicate the SAMs induce enhancement of water motion clearly beyond 1 nm. while the enhanced lateral diffusion coefficients persist into deeper regions of the water film than any other measure of the hydrophobic effect examined in this work, the range of influence of the surface on the dynamics of water falls dramatically short of the range for hydrophobic interactions measured some experiments.

Reprint Address:
Troya, D, Virginia Tech, Dept Chem, 107 Davidson Hall, Blacksburg, VA 24061 USA.

Research Institution addresses:
[Layfield, Joshua P.; Troya, Diego] Virginia Tech, Dept Chem, Blacksburg, VA 24061 USA

E-mail Address:
troya@vt.edu

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Cited Reference Count:
81

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/jp1120178

IDS Number:
752MZ

========================================================================

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Title:
Gating of a Water Nanochannel Driven by Dipolar Molecules

Authors:
Meng, XW; Wang, Y; Zhao, YJ; Huang, JP

Author Full Names:
Meng, X. W.; Wang, Y.; Zhao, Y. J.; Huang, J. P.

Source:
JOURNAL OF PHYSICAL CHEMISTRY B 115 (16): 4768-4773 APR 28 2011

Language:
English

Document Type:
Article

KeyWords Plus:
INTEGRAL MEMBRANE-PROTEIN; CARBON NANOTUBE MEMBRANES; CHANNEL; PERMEATION; DYNAMICS; CONDUCTION; TRANSPORT; GATE; DETERMINANTS; AQUAPORIN-1

Abstract:
On the basis of molecular dynamics simulations, we investigate Water permeation across a single walled carbon nanotube (SWCNT) Under the influence of four symmetrical half rings, each having six LiF dipolar molecules. The flux remains almost fixed as the separation, R, between the rings and SWCNT is larger than 1.562 rim, but decreases significantly as 0.944 nm < R < 1.562 nm, and reaches zero as R < 0.944 nm. This nanochannel shows an excellent on off gate that is both effectively resistant to dipole noises and sensitive to . available signals. The finite element method reveals that the electrostatic field generated by LiF molecules plays a unique role in achieving the gating of the water SWCNT. Each water molecule tends to stay at the most stable, state by moving to the location with the highest field strength in order to maintain its lowest electric energy. These findings may have biological implications because membrane water nanochannels made up of proteins accompanied w
ith co-ions and counterions (due to ionization) share a similar single file water chain inside the SWCNT with dipoles. The Appendix shows a possible link between the model system and a membrane water nanochannel with co-ions and counterions. Furthermore, our observations may have significance for the design of SWCNT-based nanoscale devices With dipolar molecules.

Reprint Address:
Zhao, YJ, Fudan Univ, Adv Mat Lab, Shanghai 200438, Peoples R China.

Research Institution addresses:
[Zhao, Y. J.] Fudan Univ, Adv Mat Lab, Shanghai 200438, Peoples R China; [Meng, X. W.; Wang, Y.; Huang, J. P.] Fudan Univ, Dept Phys, Shanghai 200433, Peoples R China; [Meng, X. W.; Wang, Y.; Huang, J. P.] Fudan Univ, State Key Lab Surface Phys, Shanghai 200438, Peoples R China

E-mail Address:
zhaoyanjiao@fudan.edu.cn; jphuang@fudan.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/jp2025297

IDS Number:
752MZ

========================================================================

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Title:
Electronic Sensitivity of Carbon Nanotubes to Internal Water Wetting

Authors:
Cao, D; Pang, P; He, J; Luo, T; Park, JH; Krstic, P; Nuckolls, C; Tang, JY; Lindsay, S

Author Full Names:
Cao, Di; Pang, Pei; He, Jin; Luo, Tao; Park, Jae Hyun; Krstic, Predrag; Nuckolls, Colin; Tang, Jinyao; Lindsay, Stuart

Source:
ACS NANO 5 (4): 3113-3119 APR 2011

Language:
English

Document Type:
Article

Author Keywords:
nanofluidics; nanopore; carbon nanotube; biosensor; nanoconfinement; water in nanoscale channels

KeyWords Plus:
FET DEVICES; DNA; TRANSISTORS; TRANSPORT; TRANSLOCATION; CONDUCTIVITY; MEMBRANES; CONTACTS; CHANNEL

Abstract:
We have constructed devices in which the interior of a single-walled carbon nanotube (SWCNT) field-effect transistor acts as a nanofluidic channel that connects two fluid reservoirs, permitting measurement of the electronic properties of the SWCNT as it Is wetted by an analyte. Wetting of the Inside of the SWCNT by water turns the transistor on, while wetting of the outside has little effect. These observations are consistent with theoretical simulations that show that internal water both generates a large dipole electric field, causing charge polarization of the tube and metal electrodes, and shifts the valence band of the SWCNT, while external water has little effect. This finding may provide a new method to investigate water behavior at nanoscale. This also opens a new avenue for building sensors in which the SWCNT simultaneously functions as a concentrator, nanopore, and extremely sensitive electronic detector, exploiting the enhanced sensitivity of the interior surface.

Reprint Address:
Lindsay, S, Arizona State Univ, Biodesign Inst, Tempe, AZ 85287 USA.

Research Institution addresses:
[Cao, Di; Pang, Pei; He, Jin; Luo, Tao; Lindsay, Stuart] Arizona State Univ, Biodesign Inst, Tempe, AZ 85287 USA; [Cao, Di; Pang, Pei; Luo, Tao; Lindsay, Stuart] Arizona State Univ, Dept Phys, Tempe, AZ 85287 USA; [Lindsay, Stuart] Arizona State Univ, Dept Chem & Biochem, Tempe, AZ 85287 USA; [Park, Jae Hyun; Krstic, Predrag] Oak Ridge Natl Lab, Div Phys, Oak Ridge, TN 37831 USA; [Nuckolls, Colin; Tang, Jinyao] Columbia Univ, Dept Chem, New York, NY 10027 USA

E-mail Address:
jinhe@asu.edu; stuart.lindsay@asu.edu

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Cited Reference Count:
42

Times Cited:
0

Publisher:
AMER CHEMICAL SOC; 1155 16TH ST, NW, WASHINGTON, DC 20036 USA

Subject Category:
Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary

ISSN:
1936-0851

DOI:
10.1021/nn200251z

IDS Number:
753CJ

Please enter your account number here:

Friday, April 29, 2011

ISI Web of Knowledge Alert - Hummer, G

ISI Web of Knowledge Citation Alert

Title:
Why are slip lengths so large in carbon nanotubes?

Authors:
Myers, TG

Author Full Names:
Myers, Tim G.

Source:
MICROFLUIDICS AND NANOFLUIDICS 10 (5): 1141-1145 MAY 2011

Language:
English

Document Type:
Article

Author Keywords:
Carbon nanotube; Slip length; Navier slip

KeyWords Plus:
FAST MASS-TRANSPORT; BOUNDARY-CONDITION; WATER; FLOW; HYDRODYNAMICS; LIQUIDS; NANOFLUIDICS; DYNAMICS; SURFACES

Abstract:
A possible explanation for the enhanced flow in carbon nanotubes is given using a mathematical model that includes a depletion layer with reduced viscosity near the wall. In the limit of large tubes the model predicts no noticeable enhancement. For smaller tubes the model predicts enhancement that increases as the radius decreases. An analogy between the reduced viscosity and slip-length models shows that the term slip-length is misleading and that on surfaces which are smooth at the nanoscale it may be thought of as a length-scale associated with the size of the depletion region and viscosity ratio. The model therefore provides a physical interpretation of the classical Navier slip condition and explains why 'slip-lengths' may be greater than the tube radius.

Reprint Address:
Myers, TG, Ctr Recerca Matemat, Campus Bellaterra,Edifici C, Barcelona 08193, Spain.

Research Institution addresses:
Ctr Recerca Matemat, Barcelona 08193, Spain

E-mail Address:
tmyers@crm.cat

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Cited Reference Count:
37

Times Cited:
0

Publisher:
SPRINGER HEIDELBERG; TIERGARTENSTRASSE 17, D-69121 HEIDELBERG, GERMANY

Subject Category:
Nanoscience & Nanotechnology; Instruments & Instrumentation; Physics, Fluids & Plasmas

ISSN:
1613-4982

DOI:
10.1007/s10404-010-0752-7

IDS Number:
750SZ

========================================================================

Title:
Zeolitic imidazolate framework-8 as a reverse osmosis membrane for water desalination: Insight from molecular simulation

Authors:
Hu, ZQ; Chen, YF; Jiang, JW

Author Full Names:
Hu, Zhongqiao; Chen, Yifei; Jiang, Jianwen

Source:
JOURNAL OF CHEMICAL PHYSICS 134 (13): Art. No. 134705 APR 7 2011

Language:
English

Document Type:
Article

KeyWords Plus:
METAL-ORGANIC FRAMEWORK; HYDROGEN-BOND KINETICS; DYNAMICS SIMULATIONS; CARBON NANOTUBE; LIQUID WATER; LIGHT GASES; FORCE-FIELD; TRANSPORT; SELECTIVITY; ADSORPTION

Abstract:
A molecular simulation study is reported for water desalination in zeolitic imidazolate framework-8 (ZIF-8) membrane. The simulation demonstrates that water desalination occurs under external pressure, and Na+ and Cl- ions cannot transport across the membrane due to the sieving effect of small apertures in ZIF-8. The flux of water permeating the membrane scales linearly with the external pressure, and exhibits an Arrhenius-type relation with temperature (activation energy of 24.4 kJ/mol). Compared with bulk phase, water molecules in ZIF-8 membrane are less hydrogen-bonded and the lifetime of hydrogen-bonding is considerably longer, as attributed to the surface interactions and geometrical confinement. This simulation study suggests that ZIF-8 might be potentially used as a reverse osmosis membrane for water purification. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3573902]

Reprint Address:
Hu, ZQ, Natl Univ Singapore, Dept Chem & Biomol Engn, Singapore 117576, Singapore.

Research Institution addresses:
[Hu, Zhongqiao; Chen, Yifei; Jiang, Jianwen] Natl Univ Singapore, Dept Chem & Biomol Engn, Singapore 117576, Singapore

E-mail Address:
chejj@nus.edu.sg

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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:
10.1063/1.3573902

IDS Number:
746OH

========================================================================

Title:
Water sorption in hydrophobic porous materials: isotherm shapes and their meanings for the mesoporous MCM-41 and the microporous AlPO4-5

Authors:
Floquet, N; Coulomb, JP; Andre, G; Kahn, R

Author Full Names:
Floquet, N.; Coulomb, J. P.; Andre, G.; Kahn, R.

Source:
CHARACTERIZATION OF POROUS SOLIDS VII - PROCEEDINGS OF THE 7TH INTERNATIONAL SYMPOSIUM ON THE CHARACTERIZATION OF POROUS SOLIDS (COPS-VII), AIX-EN-PROVENCE, FRANCE, 26-28 MAY 2005 160: 375-382 2006

Language:
English

Document Type:
Proceedings Paper

KeyWords Plus:
X-RAY-DIFFRACTION; NEUTRON-DIFFRACTION; CARBON NANOTUBES; MOLECULAR-SIEVES; CONFINED PHASES; TRIPLE-HELIX; DYNAMICS; ZEOLITE; VPI-5; HYDROGEN

Abstract:
We report on extensive neutron diffraction and incoherent quasi-elastic neutron scattering analyses for the water sorption in two hydrophobic porous materials: the mesoporous material MCM-41 and the microporous zeolite AlPO4-5. Water sorption isotherms have, in the both porous materials, the characteristics of type V isotherms: vertical step at p/p(0) > 0.3 and H1 hysteresis loop. Whatever the pore diameter (either mesoporous 20 angstrom < empty set < 40 angstrom or microporous empty set = 7.3 angstrom), whatever the pore wall structure (either amorphous SiO2, or crystalline AlPO4), water sorption phenomenon looks like the so-called capillary condensation phase transition. Our neutron scattering results clearly validate such an expected behaviour in the mesoporous confinement range (20 angstrom < empty set(MCM-41) < 40 angstrom). Concerning water confinement in the microporous range (empty set(AlPO4-5) = 7.3 angstrom), our results are more surprising. Type V sorption isotherm
is the signature of a crystallization phenomenon at room temperature (T = 300 K). The confined water crystallizes in two helices that are commensurate with the AlPO4-5 micropore structure. The confined ice has a density of 1.2 g.cm(-3).

Reprint Address:
Floquet, N, CNRS, Ctr Rech Mat Condensee & Nanosci, Campus Luminy,Case 901, F-13288 Marseille 9, France.

Research Institution addresses:
[Floquet, N.; Coulomb, J. P.] CNRS, Ctr Rech Mat Condensee & Nanosci, F-13288 Marseille 9, France

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Times Cited:
0

Publisher:
ELSEVIER SCIENCE BV; SARA BURGERHARTSTRAAT 25, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS

Subject Category:
Chemistry, Physical

ISSN:
0167-2991

IDS Number:
BRS88

========================================================================

Title:
The Chemical Engineering of Low-Dimensional Materials

Authors:
Paulus, GLC; Shimizu, S; Abrahamson, JT; Zhang, JQ; Hilmer, AJ; Strano, MS

Author Full Names:
Paulus, Geraldine L. C.; Shimizu, Steven; Abrahamson, Joel T.; Zhang, Jingqing; Hilmer, Andrew J.; Strano, Michael S.

Source:
AICHE JOURNAL 57 (5): 1104-1118 MAY 2011

Language:
English

Document Type:
Article

Author Keywords:
low-dimensional materials; single-walled carbon nanotubes; graphene; thermopower waves; excitons; single-molecule detection; ion transport; electron transfer chemistry

KeyWords Plus:
WALLED CARBON NANOTUBES; GUIDED THERMOPOWER WAVES; SOLID-STATE NANOPORES; PHOTOVOLTAIC DEVICES; CONJUGATED POLYMERS; THERMAL-CONDUCTIVITY; SILICON NANOWIRES; EXCITON DIFFUSION; THIN-FILMS; BAND-GAP

Reprint Address:
Strano, MS, MIT, Dept Chem Engn, Cambridge, MA 02139 USA.

Research Institution addresses:
[Paulus, Geraldine L. C.; Shimizu, Steven; Abrahamson, Joel T.; Zhang, Jingqing; Hilmer, Andrew J.; Strano, Michael S.] MIT, Dept Chem Engn, Cambridge, MA 02139 USA

E-mail Address:
strano@mit.edu

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0

Publisher:
WILEY-BLACKWELL; COMMERCE PLACE, 350 MAIN ST, MALDEN 02148, MA USA

Subject Category:
Engineering, Chemical

ISSN:
0001-1541

DOI:
10.1002/aic.12628

IDS Number:
750GC

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Friday, April 22, 2011

ISI Web of Knowledge Alert - Hummer, G

ISI Web of Knowledge Citation Alert

Cited Article: Hummer, G. Water conduction through the hydrophobic channel of a carbon nanotube
Alert Expires: 22 AUG 2011
Number of Citing Articles: 1 new records this week (1 in this e-mail)
Organization ID: 3b97d1bbc1878baed0ab183d8b03130b
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Title:
Thermodynamics of water entry in hydrophobic channels of carbon nanotubes

Authors:
Kumar, H; Mukherjee, B; Lin, ST; Dasgupta, C; Sood, AK; Maiti, PK

Author Full Names:
Kumar, Hemant; Mukherjee, Biswaroop; Lin, Shiang-Tai; Dasgupta, Chandan; Sood, A. K.; Maiti, Prabal K.

Source:
JOURNAL OF CHEMICAL PHYSICS 134 (12): Art. No. 124105 MAR 28 2011

Language:
English

Document Type:
Article

KeyWords Plus:
MOLECULAR-DYNAMICS SIMULATIONS; MODEL; REORIENTATION; LIQUIDS; DNA

Abstract:
Experiments and computer simulations demonstrate that water spontaneously fills the hydrophobic cavity of a carbon nanotube. To gain a quantitative thermodynamic understanding of this phenomenon, we use the recently developed two phase thermodynamics method to compute translational and rotational entropies of confined water molecules inside single-walled carbon nanotubes and show that the increase in energy of a water molecule inside the nanotube is compensated by the gain in its rotational entropy. The confined water is in equilibrium with the bulk water and the Helmholtz free energy per water molecule of confined water is the same as that in the bulk within the accuracy of the simulation results. A comparison of translational and rotational spectra of water molecules confined in carbon nanotubes with that of bulk water shows significant shifts in the positions of the spectral peaks that are directly related to the tube radius. (C) 2011 American Institute of Physics. [doi:10
.1063/1.3571007]

Reprint Address:
Maiti, PK, Indian Inst Sci, Dept Phys, Ctr Condensed Matter Theory, Bangalore 560012, Karnataka, India.

Research Institution addresses:
[Kumar, Hemant; Mukherjee, Biswaroop; Dasgupta, Chandan; Maiti, Prabal K.] Indian Inst Sci, Dept Phys, Ctr Condensed Matter Theory, Bangalore 560012, Karnataka, India; [Lin, Shiang-Tai] Natl Taiwan Univ, Dept Chem Engn, Taipei 10617, Taiwan; [Sood, A. K.] Indian Inst Sci, Dept Phys, Bangalore 560012, Karnataka, India

E-mail Address:
maiti@physics.iisc.ernet.in

Cited References:
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Cited Reference Count:
28

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:
10.1063/1.3571007

IDS Number:
745FN

Please enter your account number here:

Friday, April 15, 2011

ISI Web of Knowledge Alert - Hummer, G

ISI Web of Knowledge Citation Alert

Title:
Combined 3D-QSAR, Molecular Docking and Molecular Dynamics Study on Derivatives of Peptide Epoxyketone and Tyropeptin-Boronic Acid as Inhibitors Against the beta 5 Subunit of Human 20S Proteasome

Authors:
Liu, JL; Zhang, H; Xiao, ZT; Wang, FF; Wang, X; Wang, YH

Author Full Names:
Liu, Jianling; Zhang, Hong; Xiao, Zhengtao; Wang, Fangfang; Wang, Xia; Wang, Yonghua

Source:
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES 12 (3): 1807-1835 MAR 2011

Language:
English

Document Type:
Article

Author Keywords:
ubiquitin-proteasome; 3D-QSAR; CoMFA; CoMSIA; homology modeling; molecular docking; molecular dynamics

KeyWords Plus:
CRYSTAL-STRUCTURE; SWISS-MODEL; ANGSTROM RESOLUTION; MULTIPLE-MYELOMA; COMSIA METHODS; CORE PARTICLE; SYSTEM; BORTEZOMIB; BINDING; DESIGN

Abstract:
An abnormal ubiquitin-proteasome is found in many human diseases, especially in cancer, and has received extensive attention as a promising therapeutic target in recent years. In this work, several in silico models have been built with two classes of proteasome inhibitors (PIs) by using 3D-QSAR, homology modeling, molecular docking and molecular dynamics (MD) simulations. The study resulted in two types of satisfactory 3D-QSAR models, i.e., the CoMFA model (Q(2) = 0.462, R-pred(2) = 0.820) for epoxyketone inhibitors (EPK) and the CoMSIA model (Q(2) = 0.622, R-pred(2) = 0.821) for tyropeptin-boronic acid derivatives (TBA). From the contour maps, some key structural factors responsible for the activity of these two series of PIs are revealed. For EPK inhibitors, the N-cap part should have higher electropositivity; a large substituent such as a benzene ring is favored at the C6-position. In terms of TBA inhibitors, hydrophobic substituents with a larger size anisole group are pr
eferential at the C8-position; higher electropositive substituents like a naphthalene group at the C3-position can enhance the activity of the drug by providing hydrogen bond interaction with the protein target. Molecular docking disclosed that residues Thr60, Thr80, Gly106 and Ser189 play a pivotal role in maintaining the drug-target interactions, which are consistent with the contour maps. MD simulations further indicated that the binding modes of each conformation derived from docking is stable and in accord with the corresponding structure extracted from MD simulation overall. These results can offer useful theoretical references for designing more potent PIs.

Reprint Address:
Wang, YH, NW A&F Univ, Ctr Bioinformat, Yangling 712100, Shaanxi, Peoples R China.

Research Institution addresses:
[Xiao, Zhengtao; Wang, Yonghua] NW A&F Univ, Ctr Bioinformat, Yangling 712100, Shaanxi, Peoples R China; [Liu, Jianling; Zhang, Hong; Wang, Fangfang] NW Univ Xian, Coll Life Sci, Xian 710069, Shaanxi, Peoples R China; [Wang, Xia] Dalian Univ Technol, Sch Chem Engn, Dalian 116012, Peoples R China

E-mail Address:
yh_wang@nwsuaf.edu.cn

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Cited Reference Count:
66

Times Cited:
0

Publisher:
MDPI AG; KANDERERSTRASSE 25, CH-4057 BASEL, SWITZERLAND

Subject Category:
Chemistry, Multidisciplinary

ISSN:
1422-0067

DOI:
10.3390/ijms12031807

IDS Number:
740HZ

Please enter your account number here:

Friday, April 8, 2011

ISI Web of Knowledge Alert - Hummer, G

ISI Web of Knowledge Citation Alert

Title:
Bottom-up realization of a porous metal-organic nanotubular assembly

Authors:
Otsubo, K; Wakabayashi, Y; Ohara, J; Yamamoto, S; Matsuzaki, H; Okamoto, H; Nitta, K; Uruga, T; Kitagawa, H

Author Full Names:
Otsubo, Kazuya; Wakabayashi, Yusuke; Ohara, Jun; Yamamoto, Shoji; Matsuzaki, Hiroyuki; Okamoto, Hiroshi; Nitta, Kiyofumi; Uruga, Tomoya; Kitagawa, Hiroshi

Source:
NATURE MATERIALS 10 (4): 291-295 APR 2011

Language:
English

Document Type:
Article

KeyWords Plus:
CARBON NANOTUBES; LADDER COMPOUNDS; DENSITY-WAVE; VALENCE; COMPLEXES; STATE; PD

Abstract:
Nanotubes are generally prepared from their constituent elements at high temperatures, and thus it is difficult to control their size, shape and electronic states. One useful approach for synthesizing well-defined nanostructures involves the use of building blocks such as metal ions and organic molecules. Here, we show the successful creation of an assembly of infinite square prism-shaped metal-organic nanotubes obtained from the simple polymerization of a square-shaped metal-organic frame. The constituent nanotube has a one-dimensional (1D) channel with a window size of 5.9 x 5.9 angstrom(2), and can adsorb water (H2O) and alcohol vapours, whereas N-2 and CO2 do not adhere. It consists of four 1D covalent chains that constitute a unique electronic structure of 'charge-density wave (CDW) quartets' on crystallization. Moreover, exchanging structural components and guest molecules enables us to control its semiconductive bandgap. These findings demonstrate the possibility of bo
ttom-up construction of new porous nanotubes, where their degrees of freedom in both pore space and framework can be used.

Reprint Address:
Otsubo, K, Kyoto Univ, Grad Sch Sci, Div Chem, Sakyo Ku, Kitashirakawa Oiwake Cho, Kyoto 6068502, Japan.

Research Institution addresses:
[Otsubo, Kazuya; Kitagawa, Hiroshi] Kyoto Univ, Grad Sch Sci, Div Chem, Sakyo Ku, Kyoto 6068502, Japan; [Otsubo, Kazuya; Kitagawa, Hiroshi] Kyushu Univ, Fac Sci, Dept Chem, Higashi Ku, Fukuoka 8128581, Japan; [Otsubo, Kazuya; Okamoto, Hiroshi; Kitagawa, Hiroshi] Japan Sci & Technol Agcy JST, Core Res Evolut Sci & Technol CREST, Chiyoda Ku, Tokyo 1020075, Japan; [Wakabayashi, Yusuke] Osaka Univ, Grad Sch Engn Sci, Div Mat Phys, Toyonaka, Osaka 5608531, Japan; [Ohara, Jun; Yamamoto, Shoji] Hokkaido Univ, Fac Sci, Div Phys, Kita Ku, Sapporo, Hokkaido 0600810, Japan; [Matsuzaki, Hiroyuki; Okamoto, Hiroshi] Univ Tokyo, Grad Sch Frontier Sci, Dept Adv Mat Sci, Chiba 2778561, Japan; [Nitta, Kiyofumi; Uruga, Tomoya] Japan Synchrotron Radiat Res Inst JASRI, Sayo, Hyogo 6795198, Japan; [Kitagawa, Hiroshi] Kyoto Univ, Inst Integrated Cell Mat Sci iCeMS, Sakyo Ku, Kyoto 6068501, Japan; [Kitagawa, Hiroshi] Kyushu Univ, INAMORI Frontier Res Ctr, Nishi Ku, Fukuoka 8193095, Japan

E-mail Address:
kazuya@kuchem.kyoto-u.ac.jp; kitagawa@kuchem.kyoto-u.ac.jp

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Cited Reference Count:
30

Times Cited:
0

Publisher:
NATURE PUBLISHING GROUP; MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND

Subject Category:
Chemistry, Physical; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter

ISSN:
1476-1122

DOI:
10.1038/NMAT2963

IDS Number:
739UU

========================================================================

Title:
Urea-Induced Drying of Hydrophobic Nanotubes: Comparison of Different Urea Models

Authors:
Xiu, P; Yang, ZX; Zhou, B; Das, P; Fang, HP; Zhou, RH

Author Full Names:
Xiu, Peng; Yang, Zaixing; Zhou, Bo; Das, Payel; Fang, Haiping; Zhou, Ruhong

Source:
JOURNAL OF PHYSICAL CHEMISTRY B 115 (12): 2988-2994 MAR 31 2011

Language:
English

Document Type:
Article

KeyWords Plus:
MOLECULAR-DYNAMICS; PROTEIN DENATURATION; CHEMICAL DENATURATION; COMPUTER-SIMULATION; POTENTIAL FUNCTIONS; CARBON NANOTUBES; WATER MIXTURES; DIPOLE-MOMENT; FORCE-FIELD; GUANIDINIUM

Abstract:
In a previous study, we performed the molecular dynamics (MD) simulations of various carbon nanotubes solvated in 8 M urea and observed a striking phenomenon of urea-induced drying of hydrophobic nanotubes, which resulted from the stronger dispersion interaction of urea than water with nanotube (Das, P.; Zhou, R. H. J. Phys. Chem. B 2010, 114, 5427-5430). In this paper, we have compared five different urea models to investigate if the above phenomenon is sensitive to the urea models used. We demonstrate through MD simulations that the drying phenomenon and its physical mechanism are qualitatively independent of the urea models. Consistent with our previous study, our current analyses with both interaction potential energy and association free energy indicate that there is a "dry state" inside the carbon nanotubes, which is caused by the urea's preferential binding to nanotubes through stronger dispersion interactions. These results also have implications for understanding the
urea-induced protein denaturation by providing further evidence of the potential existence of a "dry globule"-like transient state during protein unfolding and the "direct interaction mechanism" (whereby urea attacks protein directly, rather than disrupts water structure as a "water breaker"). In addition, our study highlights the crucial role of dispersion interaction in the selective absorption of molecules in hydrophobic nanopores and may have significance for nanoscience and nanotechnology.

Reprint Address:
Zhou, RH, IBM Corp, Thomas J Watson Res Ctr, Computat Biol Ctr, 1101 Kitchawan Rd, Yorktown Hts, NY 10598 USA.

Research Institution addresses:
[Das, Payel; Zhou, Ruhong] IBM Corp, Thomas J Watson Res Ctr, Computat Biol Ctr, Yorktown Hts, NY 10598 USA; [Xiu, Peng; Yang, Zaixing] Zhejiang Univ, Dept Phys, Bio X Lab, Hangzhou 310027, Zhejiang, Peoples R China; [Zhou, Bo; Fang, Haiping] Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China; [Zhou, Bo] Chinese Acad Sci, Grad Sch, Beijing 100080, Peoples R China

E-mail Address:
ruhongz@us.ibm.com

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Cited Reference Count:
56

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/jp108303q

IDS Number:
738MU

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