Large-scale atomistic and quantum-mechanical simulations of a Nafion membrane: Morphology, proton solvation and charge transport

• Pavel V. Komarov,
• Pavel G. Khalatur and
• Alexei R. Khokhlov

Beilstein J. Nanotechnol. 2013, 4, 567–587, doi:10.3762/bjnano.4.65

• almost invisible. Taking this into account, one has to conclude that microphase-separated Nafion does not form a perfect DD phase, indicating the large amount of various defects present in the simulated structure. These structural defects include a considerable number of undulations and perforations, as

Molecular dynamics simulations of mechanical failure in polymorphic arrangements of amyloid fibrils containing structural defects

• Hlengisizwe Ndlovu,
• Alison E. Ashcroft,
• Sheena E. Radford and
• Sarah A. Harris

Beilstein J. Nanotechnol. 2013, 4, 429–440, doi:10.3762/bjnano.4.50

• , Leeds LS2 9JT, UK 10.3762/bjnano.4.50 Abstract We examine how the different steric packing arrangements found in amyloid fibril polymorphs can modulate their mechanical properties using steered molecular dynamics simulations. Our calculations demonstrate that for fibrils containing structural defects

• considered when quantifying the mechanical properties of amyloid fibres containing defects. Keywords: amyloid; fibril fragmentation; steered molecular dynamics (SMD); structural defects; Introduction Amyloid fibrils are biomaterials that are commonly associated with human disease [1]. Over recent years

• defects within the model fibrils in determining their mechanical properties. Similarly, in this paper we pay particular attention to the role played by structural defects in the ability of the three different polymorphs of the 10-residue amylin fragment to resist an applied force. The calculations reveal

Functionalization of vertically aligned carbon nanotubes

• Eloise Van Hooijdonk,
• Carla Bittencourt,
• Rony Snyders and
• Jean-François Colomer

Beilstein J. Nanotechnol. 2013, 4, 129–152, doi:10.3762/bjnano.4.14

• their structural defects [110]. The fuel cell [111], discovered in 1839 by Sir William Grove [112], is a device in which the production of electricity is due to oxidation on a fuel reducer electrode coupled to the reduction of an oxidant on the other electrode. The oxygen reduction reaction plays a key

Highly ordered ultralong magnetic nanowires wrapped in stacked graphene layers

• Abdel-Aziz El Mel,
• Jean-Luc Duvail,
• Eric Gautron,
• Wei Xu,
• Chang-Hwan Choi,
• Benoit Angleraud,
• Agnès Granier and
• Pierre-Yves Tessier

Beilstein J. Nanotechnol. 2012, 3, 846–851, doi:10.3762/bjnano.3.95

• further demonstrated the presence of a preferential magnetic orientation along the wire axis, which has been attributed to the shape anisotropy. The low coercive fields reflect the low roughness and low structural defects as well as dipolar coupling between the nanowires. This new type of graphene

Influence of the diameter of single-walled carbon nanotube bundles on the optoelectronic performance of dry-deposited thin films

• Kimmo Mustonen,
• Toma Susi,
• Antti Kaskela,
• Patrik Laiho,
• Ying Tian,
• Albert G. Nasibulin and
• Esko I. Kauppinen

Beilstein J. Nanotechnol. 2012, 3, 692–702, doi:10.3762/bjnano.3.79

• ). In graphitic carbon, the G band (~1580 cm−1) corresponds to planar vibrations of carbon atoms, while the D band (~1350 cm−1) is sensitive to structural defects and impurities such as amorphous carbon and vacancies in the sp2-hybridized carbon lattice [27]. Therefore, the ratio of the intensities of

X-ray absorption spectroscopy by full-field X-ray microscopy of a thin graphite flake: Imaging and electronic structure via the carbon K-edge

• Carla Bittencourt,
• Adam P. Hitchock,
• Xiaoxing Ke,
• Gustaaf Van Tendeloo,
• Chris P. Ewels and
• Peter Guttmann

Beilstein J. Nanotechnol. 2012, 3, 345–350, doi:10.3762/bjnano.3.39

• . Deviation from the expected signal intensity can be associated with nonplanarity, structural defects, etc. [12]. Here we use NEXAFS spectromicroscopy, performed with the Helmholtz Zentrum Berlin (HZB) full-field transmission X-ray microscope (TXM) installed at the electron storage ring BESSY II [19], to

Investigation on structural, thermal, optical and sensing properties of meta-stable hexagonal MoO₃ nanocrystals of one dimensional structure

• Angamuthuraj Chithambararaj and
• Arumugam Chandra Bose

Beilstein J. Nanotechnol. 2011, 2, 585–592, doi:10.3762/bjnano.2.62

• factor (0.9), λ is the wavelength of Cu Kα1 radiation (1.5406 Å), and θhkl is the Bragg diffraction angle. The crystallite size was estimated and found to be 51 nm. Although the size of the crystallite is in the nanometer range, significant structural defects such as dislocations, staking faults, twin

Defects in oxide surfaces studied by atomic force and scanning tunneling microscopy

• Thomas König,
• Georg H. Simon,
• Lars Heinke,
• Leonid Lichtenstein and
• Markus Heyde

Beilstein J. Nanotechnol. 2011, 2, 1–14, doi:10.3762/bjnano.2.1

• nm × 1.788 nm, α = 88.7◦) are rotated by ±24◦ with respect to NiAl. Antiphase domain boundaries in aluminum oxide The most common structural defects in the thin film aluminum oxide on NiAl(110), besides substrate induced step edges, are reflection domain boundaries (from domain A to B or vice versa

Enhanced visible light photocatalysis through fast crystallization of zinc oxide nanorods

• Sunandan Baruah,
• Mohammad Abbas Mahmood,
• Myo Tay Zar Myint,
• Tanujjal Bora and
• Joydeep Dutta

Beilstein J. Nanotechnol. 2010, 1, 14–20, doi:10.3762/bjnano.1.3

• growth concentrations: (a) 0.1 mM, (b) 1.0 mM, and (c) 10.0 mM. A typical scanning electron micrograph showing the ZnO nanorods grown using microwave irradiation in a reaction bath containing 10.0 mM zinc nitrate and hexamethylenetetramine for 10 h; structural defects can be observed especially on the

• growth concentrations of the reactant solution. A typical scanning electron micrograph of ZnO nanorods grown through fast crystallization in a reaction bath containing 10.0 mM zinc nitrate hexahydrate and hexamethylenetetramine with microwave irradiation for 10 h is shown in Figure 5. Visible structural

• defects can be clearly observed on the surface of the rods. In order to further confirm if the fast synthesis route creates increased electron deficient sites, two samples with comparable exposed surface areas, one prepared by the conventional process (Sample 2 with surface area ≈ 47.54 cm2) and the other