Notices

The expected number of maxima and level crossings of a continuous stationary Gaussian process and the discrete process obtained by sampling the continuous one are evaluated and compared. The ratio of these two values as a function of sampling rate for two classes of spectra is calculated. It is shown that the rule of thumb of sampling at twice the Nyquist frequency is a good one.     

The Orientations of Large Aspect‐Ratio Coiled‐Coil Proteins Attached to Gold Nanostructures

Methods for patterning biomolecules on a substrate at the single molecule level have been studied as a route to sensors with single‐molecular sensitivity or as a way to probe biological phenomena at the single‐molecule level. However, the arrangement and orientation of single biomolecules on substrates has been less investigated. Here, the arrangement and orientation of two rod‐like coiled‐coil proteins, cortexillin and tropomyosin, around patterned gold nanostructures is examined. The high aspect ratio of the coiled coils makes it possible to study their orientations and to pursue a strategy of protein orientation via two‐point attachment. The proteins are anchored to the surfaces using thiol groups, and the number of cysteine residues in tropomyosin is varied to test how this variation affects the structure and arrangement of the surface‐attached proteins. Molecular dynamics studies are used to interpret the observed positional distributions. Based on initial studies of protein attachment to gold post structures, two 31‐nm‐long tropomyosin molecules are aligned between the two sidewalls of a trench with a width of 68 nm. Because the approach presented in this study uses one of twenty natural amino acids, this method provides a convenient way to pattern biomolecules on substrates using standard chemistry.     

Characterization of nanostructured hydroxyapatite prepared by Nd:YAG laser deposition

Pulsed laser deposition, under dry and water vapor conditions, was employed to synthesize nanostructured hydroxyapatite films by pulsed laser deposition (PLD) of chlorapatite target for the purpose of coating metallic bone implants by this material. A pulsed Nd:YAG laser operating at a wavelength of 1064 nm and emitting 9 ns pulses was used for deposition. AFM microscopy, FTIR spectroscopy, optical microscopy, adhesion and microhardness measurements were conducted to characterize the films. The in vitro test for the synthesized hydroxyapatite was performed using simulated body fluid (SBF). The results showed a successful transformation of the chlorapatite to hydroxyapatite films characterized by all the HAp peaks with 60 nm root mean square roughness, (80–327) nm grain size, and a microhardness of 512 HV.     

Explosive chemistry: Simulating the chemistry of energetic materials at extreme conditions

In this article, we review recent atomistic computational techniques to study the electronic structure aspects and chemistry of energetic materials at high-pressure and/or high temperature. While several mechanisms have been proposed for the initial events of energetic materials at high-pressure, we explore the validity of a proposed shear-induced local metallization via molecular bond bending in the insensitive explosive TATB. We study the effect of high-stress (both uniform and uniaxial) on the electronic energy band-gap and the first chemical event of a prototypical energetic material, that of nitromethane. We also determine chemical reactions rate laws and decomposition mechanisms from a quantum-based molecular dynamics simulation of HMX, a widely used explosive material, at conditions of high density and temperature similar to that encounter under detonation. Finally, we review a new multi-scale computational tool recently developed to model the shock-induced chemistry of energetic materials at the atomistic level, and report its applicability to shocked solid nitromethane. This revised version was published online in June 2006 with corrections to the Cover Date.     

Coercivity Control of Variable-Length Iron Chains in Phthalocyanine Thin Films

The magnetic characteristics of iron phthalocyanine thin films are studied with a vibrating sample magnetometer, identifying a ferromagnetic transition temperature at 4.5?K. The metal ions at the center of the molecule are self-assembled along chains producing quasi one-dimensional magnetic chains of variable length in the thin films. The average chain length is varied from 20 to 300?nm via substrate temperature during deposition. Below the critical transition temperature, the magnetization curves have the shape of wasp-waisted or constricted loops. The in-plane chain length modulates the coercivity and saturation field and larger grains increase the coercivity significantly. First-order reversal curves of the wasp-waisted hysteresis loops reveal a long narrow strip that suggests a broad distribution of coercive fields and weak intergrain magnetic interactions. These findings are also supported through simulations based on the Preisach model.     

Collisionally activated dissociation of supercharged proteins formed by electrospray ionization

The dissociation of protein ions formed by ESI ranging in size from 12 to 29 kDa using sustained off-resonance irradiation collisional activation was investigated as a function of charge state in a 9.4-T Fourier transform mass spectrometer. Addition of m-nitrobenzyl alcohol to denaturing solutions of proteins was used to form very high charge states of protein ions for these experiments. For all proteins in this study, activation of the highest charge state results in a single dominant backbone cleavage, often with less abundant cleavages at the neighboring 3-5 residues. This surprising phenomenon may be useful for the "top-down" identification of proteins by producing sequence tags with optimum sensitivity. There is a slight preference for cleavage adjacent to acidic residues and proline. Solution-phase secondary structure does not appear to play a significant role. The very limited dissociation channels observed for the supercharged ions may be due, in part, to the locations of the charges on the protein.     

Geometry and damage effects in a composite marine T-joint

The structural integrity and damage tolerance of typical composite T-joints found in ships constructed from glass fibre reinforced plastic was the subject of this investigation. The effect of the geometry of the T-joint on the strain distribution was investigated using finite element (FE) analysis. The results, reported in this paper, showed that the critical strains were significantly affected by the joint geometry. Results of the FE analysis conducted to investigate the effect of disbonds between the filler and overlaminate are also reported. This showed that particular defects led to large changes in the strains in the T-joint structure, which would encourage disbond progression. The FE model was validated by mechanical tests on a representative T-joint, instrumented with surface strain gauges and displacement transducers, into which a range of defects was progressively introduced.     

Force‐Driven Single‐Atom Manipulation on a Low‐Reactive Si Surface for Tip Sharpening

A single atomic manipulation on the delta‐doped B:Si(111)‐()R30° surface using a low temperature dynamic atomic force microscopy based on the Kolibri sensor is investigated. Through a controlled vertical displacement of the probe, a single Si adatom in order to open a vacancy is removed. It is shown that this process is completely reversible, by accurately placing a Si atom back into the vacancy site. In addition, density functional theory simulations are carried out to understand the underlying mechanism of the atomic manipulation in detail. This process also rearranges the atoms at the tip apex, which can be effectively sharpened in this way. Such sharper tips allow for a deeper look into the Si adatom vacancy site. Namely, high‐resolution images of the vacancy showing subsurface Si dangling bond triplets, which surround the substitutional B dopant atom in the first bilayer, are achieved.