Cited Article: Hummer, G. Water conduction through the hydrophobic channel of a carbon nanotube
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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
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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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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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