ISI Web of Knowledge Alert - Maibaum, L

ISI Web of Knowledge Citation Alert

Cited Article: Maibaum, L. A coarse-grained model of water confined in a hydrophobic tube
Alert Expires: 22 OCT 2009
Number of Citing Articles: 1 new records this week (1 in this e-mail)
Organization ID: 3b97d1bbc1878baed0ab183d8b03130b
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Title:
Molecular simulation of the nanoscale water confined between an atomic force microscope tip and a surface

Authors:
Choi, HJ; Kim, JY; Hong, SD; Ha, MY; Jang, J

Author Full Names:
Choi, H. J.; Kim, J. Y.; Hong, S. D.; Ha, M. Y.; Jang, J.

Source:
MOLECULAR SIMULATION 35 (6): 466-472 2009

Language:
English

Document Type:
Proceedings Paper

Author Keywords:
water meniscus; capillary force; AFM; molecular dynamics simulation

KeyWords Plus:
CAPILLARY FORCE; ADHESION FORCES; HUMID AIR; SYSTEMS; HYSTERESIS; ROUGHNESS; DYNAMICS; FIELD

Abstract:
Under ambient humidity, water condenses as a nanometre meniscus between an atomic force microscope (AFM) tip and a surface, giving rise to a strong capillary force on the tip. To examine the molecular features of the meniscus, we performed an all-atom molecular dynamics simulation. By varying the tip-surface distance, we have simulated the formation, thinning and snap-off of the water meniscus. The meniscus is several nanometres wide and substantially fluctuates in its periphery when its neck is narrow. The density profile of the meniscus shows that its periphery is not sharp but has a fuzzy boundary whose thickness ranges from 0.4 to 0.9 nm. We obtained the neck radius of the meniscus and the radius of curvature of its periphery. Due to the sharp asperity of the AFM tip, these two structural parameters are comparable in size, in contrast to the case of a macroscopic tip, where the neck radius is much greater. We found that the meniscus periphery is often far from a circle i!
n shape. With the structural parameters of the meniscus, we calculated the capillary force by using the Laplace-Kelvin equation. Our calculation reproduces the typical behaviour of the force-distance curve in the AFM experiment.

Reprint Address:
Jang, J, Pusan Natl Univ, Dept Nanomat Engn, Miryang, South Korea.

Research Institution addresses:
[Jang, J.] Pusan Natl Univ, Dept Nanomat Engn, Miryang, South Korea; [Choi, H. J.; Kim, J. Y.; Hong, S. D.; Ha, M. Y.] Pusan Natl Univ, Sch Mech Engn, Pusan, South Korea

E-mail Address:
jkjang@pusan.ac.kr

Cited References:
ALLEN MP, 1987, COMPUTER SIMULATION.
CRAMER T, 2008, LANGMUIR, V24, P6116, DOI 10.1021/la800220r.
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JANG J, 2007, J CHEM PHYS, V126, P74705.
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JANG JK, 2004, J CHEM PHYS, V120, P1157, DOI 10.1063/1.1640332.
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MAIBAUM L, 2003, J PHYS CHEM B, V107, P1189, DOI 10.1021/jp0267196.
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TOVBIN YK, 2005, APPL SURF SCI, V252, P591, DOI 10.1016/j.apsusc.2005.02.073.
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YANG SH, 2008, CHEM PHYS LETT, V451, P88, DOI 10.1016/j.cplett.2007.11.068.

Cited Reference Count:
29

Times Cited:
0

Publisher:
TAYLOR & FRANCIS LTD; 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND

Subject Category:
Chemistry, Physical; Physics, Atomic, Molecular & Chemical

ISSN:
0892-7022

DOI:
10.1080/08927020802635129

IDS Number:
435UL

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ISI Web of Knowledge Alert - Thompson, P

ISI Web of Knowledge Citation Alert

Cited Article:   Thompson, P. A general boundary condition for liquid flow at solid surfaces Alert Expires:   21 OCT 2009 Number of Citing Articles:   1 new records this week (1 in this e-mail) Organization ID:   3b97d1bbc1878baed0ab183d8b03130b

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Title: Plastic flow in very low temperature regime within annular micropores

Authors: Chu, ZKH

Author Full Names: Chu, Z. Kwang-Hua

Source: ZEITSCHRIFT FUR ANGEWANDTE MATHEMATIK UND PHYSIK 60 (3): 529-542 MAY 2009

Language: English

Document Type: Article

Author Keywords: Low-temperature plasticity; glass material; asymptotic analysis

KeyWords Plus: CRYSTAL PLASTICITY; STRAIN-RATE; DEFORMATION; STRESS; METALS; SHEAR; LOCALIZATION; STEEL; RATES

Abstract: The rate of deformation for glassy (amorphous) matter confined in microscopic domain at very low temperature regime was investigated using a rate-state-dependent model considering the shear thinning behavior which means, once material being subjected to high shear rates, the viscosity diminishes with increasing shear rate. The preliminary results show that there might be the enhanced rate of deformation and (shear) yield stress due to the almost vanishing viscosity in micropores subjected to some surface conditions: The relatively larger roughness (compared to the macroscopic domain) inside micropores and the slip. As the pore size decreases, the surface-to-volume ratio increases and therefore, surface roughness will greatly affect the (plastic) flow in micropores. By using the boundary perturbation method, we obtained a class of microscopic fields for the rate of deformation and yield stress at low temperature regime with the presumed small wavy roughness distributed along ! the walls of an annular micropore.

Reprint Address: Chu, ZKH, 24 Lane 260,Sect 1,Rd Muja, Taipei 11646, Taiwan.

Research Institution addresses: [Chu, Z. Kwang-Hua] Nankai Univ, Chern Shiing Shen Inst Math, Tianjin 300071, Peoples R China

Cited References: ARGON A, 1995, PHYS METALLURGY. BALASUBRAMANIAN S, 2002, J MECH PHYS SOLIDS, V50, P101. BALKE H, 1994, INT J PLASTICITY, V10, P133. BARDENHAGEN SG, 1997, MECH MATER, V25, P235. BASSANI JL, 1993, ADV APPL MECH, V30, P191. BELL JF, 1985, INT J PLASTICITY, V1, P3. BELL JF, 1988, INT J PLASTICITY, V4, P127. BORG U, 2007, INT J PLASTICITY, V23, P1400, DOI 10.1016/j.ijplas.2007.01.003. BOYCE MC, 1989, INT J PLASTICITY, V5, P593. BURNS TJ, 1994, J MECH PHYS SOLIDS, V42, P797. CAGLE FW, 1951, J APPL PHYS, V22, P771. CHU WKH, 1996, Z ANGEW MATH PHYS, V47, P591. CHU ZKH, 2007, ARXIV07072828. EYRING H, 1936, J CHEM PHYS, V4, P283. HAWARD RN, 1997, PHYS GLASSY POLYM. HIRATANI M, 2003, INT J PLASTICITY, V19, P1271. HOCKETT JE, 1975, J MECH PHYS SOLIDS, V23, P87. ISHIKAWA K, 1992, INT J PLASTICITY, V8, P947. JIANG WH, 2008, INT J PLASTICITY, V24, P1, DOI 10.1016/j.ijplas.2007.01.015. JOHNSON KL, 1997, P R SOC A, V453, P163. KACZMAREK J, 2003, INT J PLASTICITY, V19, P1585. KRAUSZ A, 1975, DEFORMATION KINETICS. LE KC, 1998, INT J PLASTICITY, V14, P1109. LI JY, 2007, ACTA MAT, V55, P5708. MAGNUSSON AW, 1957, J MECH PHYS SOLIDS, V5, P172. MAYR SG, 2006, PHYS REV LETT, V97, ARTN 195501. MORTON PH, 1954, J MECH PHYS SOLIDS, V2, P177. NING J, 1995, INT J PLASTICITY, V11, P183. OSTOJASTARZEWSKI M, 2005, INT J PLASTICITY, V21, P1119, DOI 10.1016/j.ijplas.2004.06.008. PAINTER PC, 1997, FUNDAMENTALS POLYM S. RIZZI E, 2004, INT J PLASTICITY, V20, P121, DOI 10.1016/S0749-6419(03)00035-4. RUSINEK A, 2001, INT J PLASTICITY, V17, P87. STICKFORTH J, 1986, INT J PLASTICITY, V2, P347. TAYLOR GI, 1938, J I MET, V62, P307. THOMPSON PA, 1997, NATURE, V389, P360. XU N, 2005, PHYS REV LETT, V94, ARTN 055701. ZAISER M, 1995, SCRIPTA METALL MATER, V32, P1261. ZOHDI TI, 2002, INT J PLASTICITY, V18, P1649.

Cited Reference Count: 38

Times Cited: 0

Publisher: BIRKHAUSER VERLAG AG; VIADUKSTRASSE 40-44, PO BOX 133, CH-4010 BASEL, SWITZERLAND

Subject Category: Mathematics, Applied

ISSN: 0044-2275

DOI: 10.1007/s00033-008-7153-8

IDS Number: 434UF

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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 OCT 2009
Number of Citing Articles: 2 new records this week (2 in this e-mail)
Organization ID: 3b97d1bbc1878baed0ab183d8b03130b
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Title:
Interaction site preference between carbon nanotube and nifedipine: A combined density functional theory and classical molecular dynamics study

Authors:
Liu, HC; Bu, YX; Mi, YJ; Wang, YX

Author Full Names:
Liu, Huichun; Bu, Yuxiang; Mi, Yunjie; Wang, Yixuan

Source:
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 901 (1-3): 163-168 MAY 15 2009

Language:
English

Document Type:
Article

Author Keywords:
Density functional theory; Molecular dynamics simulatioon; SWCNT; Nifedipine; Encapsulation

KeyWords Plus:
NONCOVALENT INTERACTIONS; DNA; STACKING; TRANSPORTERS; MECHANISM; PEPTIDES; ENERGIES; CYTOSINE; DELIVERY; CHANNEL

Abstract:
A novel hybrid density functional theory, MPWB1K, was firstly employed to investigate static adsorptions of a nifedipine on a (10, 10) type of single-walled carbon nanotube (SWCNT), which was modeled by C200H40 and C-280, respectively, For both SWCNT models the internal adsorption is more stable than the external adsorption in a range of 5.3-7.8 kcal/mol, which indicates that a nifedipine has a preference to internally adsorb on the (10, 10) SWCNT. Molecular dynamic simulations were then used to predict the dynamic behaviors of a nifedipine and the (10, 10) SWCNT system in both gas phase and aqueous solution. The classical MID simulations show that for both cases a nifedipine could spontaneously encapsulate into the SWCNT and migrate in a Surprising oscillation behavior inside the SWCNT; however, both phenomena are significantly delayed in the presence of water molecules. The present study suggests that the nanotube network may be used as an efficient tool for transporting t!
his kind of calcium channel antagonists. (C) 2009 Elsevier B.V. All rights reserved.

Reprint Address:
Bu, YX, Shandong Univ, Sch Chem & Chem Engn, Jinan 250100, Peoples R China.

Research Institution addresses:
[Liu, Huichun; Bu, Yuxiang] Shandong Univ, Sch Chem & Chem Engn, Jinan 250100, Peoples R China; [Mi, Yunjie; Wang, Yixuan] Albany State Univ, Dept Nat Sci, Albany, GA 31705 USA

E-mail Address:
byx@sdu.edu.cn; yixuan.wang@asurams.edu

Cited References:
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Cited Reference Count:
38

Times Cited:
0

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

Subject Category:
Chemistry, Physical

ISSN:
0166-1280

DOI:
10.1016/j.theochem.2009.01.021

IDS Number:
437DX

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Title:
Chemistry in nanochannel confinement

Authors:
Gardeniers, HJGE

Author Full Names:
Gardeniers, Han J. G. E.

Source:
ANALYTICAL AND BIOANALYTICAL CHEMISTRY 394 (2): 385-397 MAY 2009

Language:
English

Document Type:
Review

Author Keywords:
Water; Spectroscopy; Instrumentation; NMR; ESR; Nanoparticles; Nanotechnology; Microfluidics; Microfabrication

KeyWords Plus:
METAL-ORGANIC FRAMEWORK; CAPILLARY CONDENSATION; POTASSIUM CHANNEL; SHAPE SELECTIVITY; PHASE-SEPARATION; KELVIN EQUATION; DNA-MOLECULES; HIGH-PRESSURE; VYCOR GLASS; WATER

Abstract:
This review addresses the questions of whether it makes sense to use lithographically defined nanochannels for chemistry in liquids, and what it is possible to learn from experiments on that topic. The behavior of liquids in different classes of pores (categorized according to their size) is reviewed, with a focus on chemical reactions and protein dynamics. A number of interesting phenomena are discussed for nanochannels with feature sizes that are manufacturable with modern photolithography-based fabrication technology. The use of spectroscopic methods to investigate chemistry in nanochannels, where both spectroscopic method and nanochannels are integrated into a single device, will be evaluated.

Reprint Address:
Gardeniers, HJGE, Univ Twente, MESA Inst Nanotechnol, POB 217, NL-7500 AE Enschede, Netherlands.

Research Institution addresses:
Univ Twente, MESA Inst Nanotechnol, NL-7500 AE Enschede, Netherlands

E-mail Address:
j.g.e.gardeniers@utwente.nl

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TSUKAHARA T, 2008, ANAL BIOANAL CHEM, V391, P2745, DOI 10.1007/s00216-008-2198-2.
TURNER SWP, 2002, PHYS REV LETT, V88, ARTN 128103.
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WANG XY, 2008, J CHROMATOGR A, V1200, P108, DOI 10.1016/j.chroma.2008.05.088.
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WONG PK, 2003, J FLUID MECH, V497, P55.
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ZARRAGOICOECHEA GJ, 2004, FLUID PHASE EQUILIBR, V220, P7, DOI 10.1016/j.fluid.2004.02.014.

Cited Reference Count:
89

Times Cited:
0

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

Subject Category:
Biochemical Research Methods; Chemistry, Analytical

ISSN:
1618-2642

DOI:
10.1007/s00216-009-2672-5

IDS Number:
436BU

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ISI Web of Knowledge Alert - Majumder M

ISI Web of Knowledge Citation Alert

Cited Article: Majumder M. Nanoscale hydrodynamics - Enhanced flow in carbon nanotubes
Alert Expires: 18 OCT 2009
Number of Citing Articles: 1 new records this week (1 in this e-mail)
Organization ID: 3b97d1bbc1878baed0ab183d8b03130b
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Title:
Chemistry in nanochannel confinement

Authors:
Gardeniers, HJGE

Author Full Names:
Gardeniers, Han J. G. E.

Source:
ANALYTICAL AND BIOANALYTICAL CHEMISTRY 394 (2): 385-397 MAY 2009

Language:
English

Document Type:
Review

Author Keywords:
Water; Spectroscopy; Instrumentation; NMR; ESR; Nanoparticles; Nanotechnology; Microfluidics; Microfabrication

KeyWords Plus:
METAL-ORGANIC FRAMEWORK; CAPILLARY CONDENSATION; POTASSIUM CHANNEL; SHAPE SELECTIVITY; PHASE-SEPARATION; KELVIN EQUATION; DNA-MOLECULES; HIGH-PRESSURE; VYCOR GLASS; WATER

Abstract:
This review addresses the questions of whether it makes sense to use lithographically defined nanochannels for chemistry in liquids, and what it is possible to learn from experiments on that topic. The behavior of liquids in different classes of pores (categorized according to their size) is reviewed, with a focus on chemical reactions and protein dynamics. A number of interesting phenomena are discussed for nanochannels with feature sizes that are manufacturable with modern photolithography-based fabrication technology. The use of spectroscopic methods to investigate chemistry in nanochannels, where both spectroscopic method and nanochannels are integrated into a single device, will be evaluated.

Reprint Address:
Gardeniers, HJGE, Univ Twente, MESA Inst Nanotechnol, POB 217, NL-7500 AE Enschede, Netherlands.

Research Institution addresses:
Univ Twente, MESA Inst Nanotechnol, NL-7500 AE Enschede, Netherlands

E-mail Address:
j.g.e.gardeniers@utwente.nl

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Cited Reference Count:
89

Times Cited:
0

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

Subject Category:
Biochemical Research Methods; Chemistry, Analytical

ISSN:
1618-2642

DOI:
10.1007/s00216-009-2672-5

IDS Number:
436BU

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ISI Web of Knowledge Alert - Zhou, X

ISI Web of Knowledge Citation Alert

Cited Article: Zhou, X. Equilibrium and kinetics: Water confined in carbon nanotubes as one-dimensional lattice gas
Alert Expires: 22 OCT 2009
Number of Citing Articles: 1 new records this week (1 in this e-mail)
Organization ID: 3b97d1bbc1878baed0ab183d8b03130b
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Title:
Structure and Dynamics of Water Within Single Wall Carbon Nanotubes and Self-Assembled Cyclic Peptide Nanotubes

Authors:
Carvajal-Diaz, JA; Liu, LJ; Cagin, T

Author Full Names:
Carvajal-Diaz, Jennifer A.; Liu, Lijun; Cagin, Tahir

Source:
JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE 6 (4): 894-902 Sp. Iss. SI APR 2009

Language:
English

Document Type:
Article

Author Keywords:
Dynamics in Confined Media; Structure of Water; Carbon Nanotubes; Peptide Nanotubes; Diffusion; Membranes; Molecular Dynamics

KeyWords Plus:
MOLECULAR-DYNAMICS; DIFFUSION; MEMBRANES; CHANNEL; TRANSPORT; CONFINEMENT; CONDUCTION; ARCHITECTURE; SIMULATIONS; NANOWIRES

Abstract:
Structure and flow behavior of water in nanoscale confinement are critical for nanotechnology applications. In addition to influence of decreasing in dimensions imposed by the confinement, the nature of interaction may have substantial effect on structure and dynamics of water. In this work, we have utilized two distinct nanotube structures to assess the affect of these two factors. To emphasize the influence of atomic detail interactions play in this problem we have chosen two physically well defined systems: close packed single wall carbon nanotubes with varying diameter, length and chirality, and the self assembled cyclic peptide nanotubes formed by cyclic-[-(D-Ala-Gln-D-Ala-Glu)(2)-] subunits. We have employed molecular dynamics simulation method to study the behavior of water in these two model nano-scale membranes. To assess the similarities and differences, we have evaluated the dipole-dipole correlations, diffusion coefficient, density profiles along the nanotube, ra!
dial and axial distribution functions for water in nanotubes. The hydrophilic peptide nanotubes showed a higher value of diffusion coefficient when compared with the hydrophobic CNTs channels of equivalent diameter.

Reprint Address:
Cagin, T, Texas A&M Univ, Artie McFerrin Dept Chem Engn, College Stn, TX 77843 USA.

Research Institution addresses:
[Carvajal-Diaz, Jennifer A.; Liu, Lijun; Cagin, Tahir] Texas A&M Univ, Artie McFerrin Dept Chem Engn, College Stn, TX 77843 USA

Cited References:
ACKERMAN DA, 2003, MOL SIMULAT, V29, P67.
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BEREZHKOVSKII A, 2002, PHYS REV LETT, V89, ARTN 064503.
BONG DT, 2001, CHEM INT ED, V40, P988.
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Cited Reference Count:
53

Times Cited:
0

Publisher:
AMER SCIENTIFIC PUBLISHERS; 25650 NORTH LEWIS WAY, STEVENSON RANCH, CA 91381-1439 USA

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

ISSN:
1546-1955

DOI:
10.1166/jctn.2009.1123

IDS Number:
433EL

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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 OCT 2009
Number of Citing Articles: 2 new records this week (2 in this e-mail)
Organization ID: 3b97d1bbc1878baed0ab183d8b03130b
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*Record 1 of 2.
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Title:
Structure and Dynamics of Water Within Single Wall Carbon Nanotubes and Self-Assembled Cyclic Peptide Nanotubes

Authors:
Carvajal-Diaz, JA; Liu, LJ; Cagin, T

Author Full Names:
Carvajal-Diaz, Jennifer A.; Liu, Lijun; Cagin, Tahir

Source:
JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE 6 (4): 894-902 Sp. Iss. SI APR 2009

Language:
English

Document Type:
Article

Author Keywords:
Dynamics in Confined Media; Structure of Water; Carbon Nanotubes; Peptide Nanotubes; Diffusion; Membranes; Molecular Dynamics

KeyWords Plus:
MOLECULAR-DYNAMICS; DIFFUSION; MEMBRANES; CHANNEL; TRANSPORT; CONFINEMENT; CONDUCTION; ARCHITECTURE; SIMULATIONS; NANOWIRES

Abstract:
Structure and flow behavior of water in nanoscale confinement are critical for nanotechnology applications. In addition to influence of decreasing in dimensions imposed by the confinement, the nature of interaction may have substantial effect on structure and dynamics of water. In this work, we have utilized two distinct nanotube structures to assess the affect of these two factors. To emphasize the influence of atomic detail interactions play in this problem we have chosen two physically well defined systems: close packed single wall carbon nanotubes with varying diameter, length and chirality, and the self assembled cyclic peptide nanotubes formed by cyclic-[-(D-Ala-Gln-D-Ala-Glu)(2)-] subunits. We have employed molecular dynamics simulation method to study the behavior of water in these two model nano-scale membranes. To assess the similarities and differences, we have evaluated the dipole-dipole correlations, diffusion coefficient, density profiles along the nanotube, ra!
dial and axial distribution functions for water in nanotubes. The hydrophilic peptide nanotubes showed a higher value of diffusion coefficient when compared with the hydrophobic CNTs channels of equivalent diameter.

Reprint Address:
Cagin, T, Texas A&M Univ, Artie McFerrin Dept Chem Engn, College Stn, TX 77843 USA.

Research Institution addresses:
[Carvajal-Diaz, Jennifer A.; Liu, Lijun; Cagin, Tahir] Texas A&M Univ, Artie McFerrin Dept Chem Engn, College Stn, TX 77843 USA

Cited References:
ACKERMAN DA, 2003, MOL SIMULAT, V29, P67.
ALBASIMIONESCO C, 2003, EUR PHYS J E, V12, P19, DOI 10.1140/epje/i2003-10055-1.
ASTHAGIRI D, 2002, BIOPHYS J, V82, P1176.
BEREZHKOVSKII A, 2002, PHYS REV LETT, V89, ARTN 064503.
BONG DT, 2001, CHEM INT ED, V40, P988.
CAGIN T, 1999, J NANOPART RES, V1, P51.
CHIPOT, 2006, PHYS BIOL, V3.
COLOMBO G, 2007, TRENDS BIOTECHNOL, V25, P5.
ENGELS M, 1995, J AM CHEM SOC, V117, P9151.
FERNANDEZLOPEZ S, 2001, NATURE, V412, P452.
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Cited Reference Count:
53

Times Cited:
0

Publisher:
AMER SCIENTIFIC PUBLISHERS; 25650 NORTH LEWIS WAY, STEVENSON RANCH, CA 91381-1439 USA

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

ISSN:
1546-1955

DOI:
10.1166/jctn.2009.1123

IDS Number:
433EL

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Title:
Guest species trapped inside carbon nanotubes

Authors:
Ramachandran, CN; De Fazio, D; Sathyamurthy, N; Aquilanti, V

Author Full Names:
Ramachandran, C. N.; De Fazio, Dario; Sathyamurthy, N.; Aquilanti, V.

Source:
CHEMICAL PHYSICS LETTERS 473 (1-3): 146-150 APR 29 2009

Language:
English

Document Type:
Article

KeyWords Plus:
O-O BOND; HYDROGEN-PEROXIDE; INFRARED-SPECTRUM; WATER CLUSTERS; DRUG-DELIVERY; PI-SYSTEMS; MOLECULES; COMPLEXES; QUANTUM; DYNAMICS

Abstract:
Taking the torsional motion of H2O2 inside a carbon nanotube as an example, the interaction between the encapsulated guest species and the carbon nanotube has been studied using the density functional theoretical method with the B3LYP functional and the 6-31G** basis set. Depending upon its orientation inside the nanotube, H2O2 binds differently with the nanotube thereby inhibiting the torsional motion in the encapsulated state. The binding of the guest species with the nanotube due to the weak O-H center dot center dot center dot pi interaction is discussed. The polarization of the nanotube because of the guest species suggests that the molecular motion through the nanotube may be influenced by polar solvents and external electric fields. (C) 2009 Elsevier B.V. All rights reserved.

Reprint Address:
Sathyamurthy, N, Indian Inst Technol, Dept Chem, Kanpur 208016, Uttar Pradesh, India.

Research Institution addresses:
[Sathyamurthy, N.] Indian Inst Technol, Dept Chem, Kanpur 208016, Uttar Pradesh, India; [Ramachandran, C. N.; Aquilanti, V.] Univ Perugia, Dipartimento Chim, I-06123 Perugia, Italy; [De Fazio, Dario] CNR, Ist Metodol Inorgan & Plasmi, I-00016 Rome, Italy; [Sathyamurthy, N.] IISER, Chandigarh 160019, India

E-mail Address:
nsath@iitk.ac.in; aquila@dyn.unipg.it

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45

Times Cited:
0

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

Subject Category:
Chemistry, Physical; Physics, Atomic, Molecular & Chemical

ISSN:
0009-2614

DOI:
10.1016/j.cplett.2009.03.068

IDS Number:
434JK

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Cited Article:   Thompson, P. A general boundary condition for liquid flow at solid surfaces Alert Expires:   21 OCT 2009 Number of Citing Articles:   1 new records this week (1 in this e-mail) Organization ID:   3b97d1bbc1878baed0ab183d8b03130b

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Title: Molecular dynamics computer simulation of water flows in nanochannels

Authors: Kucaba-Pietal, A; Walenta, Z; Peradzynski, Z

Author Full Names: Kucaba-Pietal, A.; Walenta, Z.; Peradzynski, Z.

Source: BULLETIN OF THE POLISH ACADEMY OF SCIENCES-TECHNICAL SCIENCES 57 (1): 55-61 MAR 2009

Language: English

Document Type: Article

Author Keywords: nanoflows; micropolar fluid; molecular dynamics simulation; nanochannels

KeyWords Plus: POISEUILLE FLOW; FLUIDS; SILICON

Abstract: The work presents the results of the simulations of water flows through narrow channels (Poiseuille flows) performed using the molecular dynamics method, for two different channel widths (equal to 5 and 10 diameters of the water molecule) and for two different materials of the channel walls (copper and quartz). In the simulations, physical properties of the materials and their electrostatic interactions were considered. The obtained results are compared with the analytical solutions for a micropolar fluid flow taking account of the experimentally obtained rheological constants of water.

Reprint Address: Kucaba-Pietal, A, Rzeszow Univ Technol, Dept Fluid Mech & Aerodynam, 8 Powstancow Warszawy Ave, PL-35959 Rzeszow, Poland.

Research Institution addresses: [Kucaba-Pietal, A.] Rzeszow Univ Technol, Dept Fluid Mech & Aerodynam, PL-35959 Rzeszow, Poland; [Walenta, Z.] IPPT PAN, Dept Mech & Phys Fluids, PL-00049 Warsaw, Poland; [Peradzynski, Z.] Warsaw Univ, Inst Appl Math & Mech, PL-02097 Warsaw, Poland

E-mail Address: anpieta@prz.rzeszow.pl

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Cited Reference Count: 22

Times Cited: 0

Publisher: POLISH ACAD SCIENCES DIV IV; PALAC KULTURY I NAUKI, PO BOX 20, PL DEFILAD1, WARSAW, 00-901, POLAND

Subject Category: Engineering, Multidisciplinary

ISSN: 0239-7528

IDS Number: 432YE

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