Cited Article: Hummer, G. Water conduction through the hydrophobic channel of a carbon nanotube
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Title:
Mucoadhesive Nanoparticles May Disrupt the Protective Human Mucus Barrier by Altering Its Microstructure
Authors:
Wang, YY; Lai, SK; So, C; Schneider, C; Cone, R; Hanes, J
Author Full Names:
Wang, Ying-Ying; Lai, Samuel K.; So, Conan; Schneider, Craig; Cone, Richard; Hanes, Justin
Source:
PLOS ONE 6 (6): Art. No. e21547 JUN 29 2011
Language:
English
Document Type:
Article
KeyWords Plus:
HUMAN CERVICAL-MUCUS; PARTICLE TRACKING MEASUREMENTS; DIFFUSION; NETWORKS; MUCIN; HYDROGELS; SPUTUM; MUC5B; LAYER; RAT
Abstract:
Mucus secretions typically protect exposed surfaces of the eyes and respiratory, gastrointestinal and female reproductive tracts from foreign entities, including pathogens and environmental ultrafine particles. We hypothesized that excess exposure to some foreign particles, however, may cause disruption of the mucus barrier. Many synthetic nanoparticles are likely to be mucoadhesive due to hydrophobic, electrostatic or hydrogen bonding interactions. We therefore sought to determine whether mucoadhesive particles (MAP) could alter the mucus microstructure, thereby allowing other foreign particles to more easily penetrate mucus. We engineered muco-inert probe particles 1 mm in diameter, whose diffusion in mucus is limited only by steric obstruction from the mucus mesh, and used them to measure possible MAP-induced changes to the microstructure of fresh human cervicovaginal mucus. We found that a 0.24% w/v concentration of 200 nm MAP in mucus induced a similar to 10-fold increase in the average effective diffusivity of the probe particles, and a 2- to 3-fold increase in the fraction capable of penetrating physiologically thick mucus layers. The same concentration of muco-inert particles, and a low concentration (0.0006% w/v) of MAP, had no detectable effect on probe particle penetration rates. Using an obstruction-scaling model, we determined that the higher MAP dose increased the average mesh spacing ("pore'' size) of mucus from 380 nm to 470 nm. The bulk viscoelasticity of mucus was unaffected by MAP exposure, suggesting MAP may not directly impair mucus clearance or its function as a lubricant, both of which depend critically on the bulk rheological properties of mucus. Our findings suggest mucoadhesive nanoparticles can substantially alter the microstructure of mucus, highlighting the potential of mucoadhesive environmental or engineered nanoparticles to disrupt mucus barriers and cause greater exposure to foreign particles, including pathogens and other potentially toxic nanomaterials.
Reprint Address:
Wang, YY, Johns Hopkins Univ, Sch Med, Dept Biomed Engn, Baltimore, MD 21205 USA.
Research Institution addresses:
[Wang, Ying-Ying; So, Conan; Hanes, Justin] Johns Hopkins Univ, Sch Med, Dept Biomed Engn, Baltimore, MD 21205 USA; [Lai, Samuel K.; Schneider, Craig; Hanes, Justin] Johns Hopkins Univ, Dept Chem & Biomol Engn, Baltimore, MD USA; [Cone, Richard] Johns Hopkins Univ, Dept Biophys, Baltimore, MD USA; [Hanes, Justin] Johns Hopkins Univ, Sch Med, Wilmer Eye Inst, Dept Ophthalmol, Baltimore, MD 21205 USA; [Hanes, Justin] Johns Hopkins Sch Publ Hlth, Dept Environm Hlth Sci, Baltimore, MD USA; [Hanes, Justin] Johns Hopkins Univ, Inst NanoBioTechnol, Ctr Canc Nanotechnol Excellence, Baltimore, MD USA; [Hanes, Justin] Johns Hopkins Univ, Sch Med, Ctr Nanomed, Baltimore, MD USA
E-mail Address:
hanes@jhu.edu
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45
Times Cited:
0
Publisher:
PUBLIC LIBRARY SCIENCE; 185 BERRY ST, STE 1300, SAN FRANCISCO, CA 94107 USA
Subject Category:
Biology
ISSN:
1932-6203
DOI:
10.1371/journal.pone.0021547
IDS Number:
786FZ
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Title:
Adsorption and diffusion of water on graphene from first principles
Authors:
Ma, J; Michaelides, A; Alfe, D; Schimka, L; Kresse, G; Wang, EG
Author Full Names:
Ma, Jie; Michaelides, Angelos; Alfe, Dario; Schimka, Laurids; Kresse, Georg; Wang, Enge
Source:
PHYSICAL REVIEW B 84 (3): Art. No. 033402 JUL 1 2011
Language:
English
Document Type:
Article
KeyWords Plus:
GENERALIZED GRADIENT APPROXIMATION; GRAPHITE INTERACTION; CARBON NANOTUBE; DENSITY; MOLECULE; SURFACE; ENERGY; COMPLEXES; CLUSTERS; EXCHANGE
Abstract:
Water monomer adsorption on graphene is examined with state-of-the- art electronic structure approaches. The adsorption energy determinations on this system from quantum Monte Carlo and the random-phase approximation yield small values of <100 meV. These benchmarks provide a deeper understanding of the reactivity of graphene that may underpin the development of improved more approximate methods enabling the accurate treatment of more complex processes at wet-carbon interfaces. As an example, we show how dispersion-corrected density functional theory, which we show gives a satisfactory description of this adsorption system, predicts that water undergoes ultra-fast diffusion on graphene at low temperatures.
Reprint Address:
Ma, J, Chinese Acad Sci, Inst Phys, Box 603, Beijing 100190, Peoples R China.
Research Institution addresses:
[Ma, Jie; Wang, Enge] Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China; [Michaelides, Angelos] UCL, London Ctr Nanotechnol, London WC1H 0AJ, England; [Michaelides, Angelos] UCL, Dept Chem, London WC1H 0AJ, England; [Alfe, Dario] Dept Earth Sci, London, England; [Alfe, Dario] Univ London Univ Coll, Dept Phys & Astron, London WC1E 6BT, England; [Schimka, Laurids; Kresse, Georg] Univ Vienna, Fac Phys, Vienna, Austria; [Schimka, Laurids; Kresse, Georg] Ctr Computat Mat Sci, Vienna, Austria; [Wang, Enge] Peking Univ, Sch Phys, Beijing 100871, Peoples R China
E-mail Address:
angelos.michaelides@ucl.ac.uk
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Times Cited:
0
Publisher:
AMER PHYSICAL SOC; ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
Subject Category:
Physics, Condensed Matter
ISSN:
1098-0121
DOI:
10.1103/PhysRevB.84.033402
IDS Number:
786SD
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Title:
Confined water inside single-walled carbon nanotubes: Global phase diagram and effect of finite length
Authors:
Kyakuno, H; Matsuda, K; Yahiro, H; Inami, Y; Fukuoka, T; Miyata, Y; Yanagi, K; Maniwa, Y; Kataura, H; Saito, T; Yumura, M; Iijima, S
Author Full Names:
Kyakuno, Haruka; Matsuda, Kazuyuki; Yahiro, Hitomi; Inami, Yu; Fukuoka, Tomoko; Miyata, Yasumitsu; Yanagi, Kazuhiro; Maniwa, Yutaka; Kataura, Hiromichi; Saito, Takeshi; Yumura, Motoo; Iijima, Sumio
Source:
JOURNAL OF CHEMICAL PHYSICS 134 (24): Art. No. 244501 JUN 28 2011
Language:
English
Document Type:
Article
Author Keywords:
carbon nanotubes; electrical resistivity; ice; molecular dynamics method; nuclear magnetic resonance; phase diagrams; water; X-ray diffraction
KeyWords Plus:
ICE-NANOTUBES; MOLECULAR-DYNAMICS; LIQUID WATER; TRANSPORT; ADSORPTION; NANOSCALE; BEHAVIOR; DIFFRACTION; TRANSITION; MEMBRANES
Abstract:
Studies on confined water are important not only from the viewpoint of scientific interest but also for the development of new nanoscale devices. In this work, we aimed to clarify the properties of confined water in the cylindrical pores of single-walled carbon nanotubes (SWCNTs) that had diameters in the range of 1.46 to 2.40 nm. A combination of x-ray diffraction (XRD), nuclear magnetic resonance, and electrical resistance measurements revealed that water inside SWCNTs with diameters between 1.68 and 2.40 nm undergoes a wet-dry type transition with the lowering of temperature; below the transition temperature T-wd, water was ejected from the SWCNTs. T-wd increased with increasing SWCNT diameter D. For the SWCNTs with D = 1.68, 2.00, 2.18, and 2.40 nm, T-wd obtained by the XRD measurements were 218, 225, 236, and 237 K, respectively. We performed a systematic study on finite length SWCNT systems using classical molecular dynamics calculations to clarify the effect of open ends of the SWCNTs and water content on the water structure. It was found that ice structures that were formed at low temperatures were strongly affected by the bore diameter, a = D - sigma(OC), where sigma(OC) is gap distance between the SWCNT and oxygen atom in water, and the number of water molecules in the system. In small pores (a < 1.02 nm), tubule ices or the so-called ice nanotubes (ice NTs) were formed irrespective of the water content. On the other hand, in larger pores (a > 1.10 nm) with small water content, filled water clusters were formed leaving some empty space in the SWCNT pore, which grew to fill the pore with increasing water content. For pores with sizes in between these two regimes (1.02 < a < 1.10 nm), tubule ice also appeared with small water content and grew with increasing water content. However, once the tubule ice filled the entire SWCNT pore, further increase in the water content resulted in encapsulation of the additional water molecules inside the tubule ice. Corresponding XRD measurements on SWCNTs with a!
mean di
ameter of 1.46 nm strongly suggested the presence of such a filled structure. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3593064]
Reprint Address:
Kyakuno, H, Tokyo Metropolitan Univ, Fac Sci, Dept Phys, 1-1 Minami Osawa, Tokyo 1920397, Japan.
Research Institution addresses:
[Kyakuno, Haruka; Matsuda, Kazuyuki; Yahiro, Hitomi; Inami, Yu; Fukuoka, Tomoko; Yanagi, Kazuhiro; Maniwa, Yutaka] Tokyo Metropolitan Univ, Fac Sci, Dept Phys, Tokyo 1920397, Japan; [Miyata, Yasumitsu] Nagoya Univ, Dept Chem, Nagoya, Aichi 4648602, Japan; [Miyata, Yasumitsu] Nagoya Univ, Inst Adv Res, Nagoya, Aichi 4648602, Japan; [Maniwa, Yutaka; Kataura, Hiromichi] CREST, JST, Kawaguchi, Saitama 3320012, Japan; [Kataura, Hiromichi] Natl Inst Adv Ind Sci & Technol, NRI, Tsukuba, Ibaraki 3058562, Japan; [Saito, Takeshi; Yumura, Motoo; Iijima, Sumio] Natl Inst Adv Ind Sci & Technol, Nanotube Res Ctr, Tsukuba, Ibaraki 3058565, Japan
E-mail Address:
maniwa@phys.se.tmu.ac.jp
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Cited Reference Count:
88
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:
10.1063/1.3593064
IDS Number:
786TX
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Title:
Effect of nanotube-length on the transport properties of single-file water molecules: Transition from bidirectional to unidirectional
Authors:
Su, JY; Guo, HX
Author Full Names:
Su, Jiaye; Guo, Hongxia
Source:
JOURNAL OF CHEMICAL PHYSICS 134 (24): Art. No. 244513 JUN 28 2011
Language:
English
Document Type:
Article
Author Keywords:
carbon nanotubes; electrohydrodynamics; flow simulation; molecular dynamics method; pipe flow; transport processes; water
KeyWords Plus:
NARROW CARBON NANOTUBES; ICE NANOTUBES; DRUG-DELIVERY; LIQUID WATER; FLUID-FLOW; CHANNEL; SIMULATION; MEMBRANES; AQUAPORIN-1; COMPOSITES
Abstract:
We use molecular dynamics (MD) simulations to study the transport of single-file water molecules through carbon nanotubes (CNTs) with various lengths in an electric field. Most importantly, we find that even the water dipoles inside the CNT are maintained along the field direction, a large amount of water molecules can still transport against the field direction for short CNTs, leading to a low unidirectional transport efficiency (eta). As the CNT length increases, the efficiency eta will increase remarkably, and achieves the maximum value of 1.0 at or exceeding a critical CNT length. Consequently, the transition from bidirectional to unidirectional transport is observed and is found to be relevant to thermal fluctuations of the two reservoirs, which is explored by the interaction between water molecules inside and outside the CNT. We also find that the water flow vs CNT length follows an exponential decay of f similar to exp(-L/L-0), and the average translocation time of individual water molecules yields to a power law of tau(trans) similar to L-nu, where L-0 and nu are constant and slightly depend on the field strength. We further compare our results with the continuous-time random-walk (CTRW) model and find that the water flow can also be described by a power law of f similar to L-mu modified from CTRW. Our results provide some new physical insights into the biased transport of single-file water molecules, which show the feasibility of using CNTs with any length to pump water in an electric field. The mechanism is important for designing efficient nanofluidic apparatuses. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3604531]
Reprint Address:
Guo, HX, Chinese Acad Sci, Beijing Natl Lab Mol Sci, Joint Lab Polymer Sci & Mat, State Key Lab Polymer Phys & Chem,Inst Chem, Beijing 100190, Peoples R China.
Research Institution addresses:
[Su, Jiaye; Guo, Hongxia] Chinese Acad Sci, Beijing Natl Lab Mol Sci, Joint Lab Polymer Sci & Mat, State Key Lab Polymer Phys & Chem,Inst Chem, Beijing 100190, Peoples R China
E-mail Address:
hxguo@iccas.ac.cn
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Cited Reference Count:
78
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:
10.1063/1.3604531
IDS Number:
786TX
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