There is, I think, something ethereal about i —the square root of minus one. I remember first hearing about it at school. It seemed an odd beast at that time—an intruder hovering on the edge of reality.

Usually familiarity dulls this sense of the bizarre, but in the case of i it was the reverse: over the years the sense of its surreal nature intensified. It seemed that it was impossible to write mathematics that described the real world in …

I and i

Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

Titanium and titanium alloys are widely used in biomedical devices and components, especially as hard tissue replacements as well as in cardiac and cardiovascular applications, because of their desirable properties, such as relatively low modulus, good fatigue strength, formability, machinability, corrosion resistance, and biocompatibility. However, titanium and its alloys cannot meet all of the clinical requirements. Therefore, in order to improve the biological, chemical, and mechanical properties, surface modification is often performed. This article reviews the various surface modification technologies pertaining to titanium and titanium alloys including mechanical treatment, thermal spraying, sol–gel, chemical and electrochemical treatment, and ion implantation from the perspective of biomedical engineering. Recent work has shown that the wear resistance, corrosion resistance, and biological properties of titanium and titanium alloys can be improved selectively using the appropriate surface treatment techniques while the desirable bulk attributes of the materials are retained. The proper surface treatment expands the use of titanium and titanium alloys in the biomedical fields. Some of the recent applications are also discussed in this paper.

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Surface modification of titanium, titanium alloys, and related materials for biomedical applications

Uniform, spherical-shaped TiO2:Eu nanoparticles with different doping concentrations have been synthesized through controlled hydrolysis of titanium tetrabutoxide under appropriate pH and temperature in the presence of EuCl3·6H2O. Through air annealing at 500°C for 2 h, the amorphous, as-grown nanoparticles could be converted to a pure anatase phase. The morphology, structural, and optical properties of the annealed nanostructures were studied using X-ray diffraction, scanning electron microscopy, energy-dispersive X-ray spectroscopy [EDS], and UV-Visible diffuse reflectance spectroscopy techniques. Optoelectronic behaviors of the nanostructures were studied using micro-Raman and photoluminescence [PL] spectroscopies at room temperature. EDS results confirmed a systematic increase of Eu content in the as-prepared samples with the increase of nominal europium content in the reaction solution. With the increasing dopant concentration, crystallinity and crystallite size of the titania particles decreased gradually. Incorporation of europium in the titania particles induced a structural deformation and a blueshift of their absorption edge. While the room-temperature PL emission of the as-grown samples is dominated by the 5D0 - 7Fj transition of Eu+3 ions, the emission intensity reduced drastically after thermal annealing due to outwards segregation of dopant ions.

/pdf/effects-of-crystallization-and-dopant-concentration-on-the-1axbmxo1at.pdf

Effects of crystallization and dopant concentration on the emission behavior of TiO2:Eu nanophosphors

One-dimensional (1D) ZnO nanostructures have been studied intensively and extensively over the last decade not only for their remarkable chemical and physical properties, but also for their current and future diverse technological applications. This article gives a comprehensive overview of the progress that has been made within the context of 1D ZnO nanostructures synthesized via wet chemical methods. We will cover the synthetic methodologies and corresponding growth mechanisms, different structures, doping and alloying, position-controlled growth on substrates, and finally, their functional properties as catalysts, hydrophobic surfaces, sensors, and in nanoelectronic, optical, optoelectronic, and energy harvesting devices.

/pdf/one-dimensional-zno-nanostructures-solution-growth-and-30xs4d6be7.pdf

One-dimensional ZnO nanostructures: Solution growth and functional properties

Polymer-assisted hydrothermal synthesis of single-crystalline tetragonal perovskite PbZr0.52Ti0.48O3 nanowires

Osteoblastic cell response on fluoridated hydroxyapatite coatings.

In vitro behavior of osteoblast-like cells on fluoridated hydroxyapatite coatings

Room-temperature ferromagnetism has been observed in Fe-doped PbTiO3 nanocrystals. The magnetism of the nanocrystals develops from diamagnetism to ferromagnetism and the paramagnetism on increasing nominal Fe doping concentration from 0to4mol%. Transmission electron microscope (TEM) and high-resolution TEM data indicate that Fe-doped PbTiO3 nanocrystals with the size of ∼100nm are organized to form a planarlike self-assembly via oriented aggregation. These assembled nanostructures effectively improve room-temperature ferromagnetism of the sample. The exchange interaction of ferric ions via an electron trapped in a bridging oxygen vacancy (F center) is employed to explain the ferromagnetism of Fe-doped PbTiO3 nanocrystals.

Room-temperature ferromagnetism in Fe-doped PbTiO3 nanocrystals

The preparation of hydroxyapatite coatings on alumina substrates by a sol–gel method was investigated. A mixed ethanol solution of Ca(NO3)2·4H2O and P2O5 was used as a dipping source. The samples were characterized by solid-state 31P nuclear magnetic resonance spectroscopy, differential thermal analysis, thermogravimetry, X-ray diffraction, scanning electron microscopy and infrared reflection spectroscopy. The coating obtained at 500°C had good hydroxyapatite crystallinity, adhesive strength of about 10 MPa and dense morphology. The coating obtained at 750°C also had good crystallinity and adhesive strength but porous morphology. © 1998 Chapman & Hall

Wenjian Weng

Papers

Polymer-assisted hydrothermal synthesis of single-crystalline tetragonal perovskite PbZr0.52Ti0.48O3 nanowires

Osteoblastic cell response on fluoridated hydroxyapatite coatings.

In vitro behavior of osteoblast-like cells on fluoridated hydroxyapatite coatings

Room-temperature ferromagnetism in Fe-doped PbTiO3 nanocrystals

Sol–gel derived porous hydroxyapatite coatings