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

다중혈관 관상동맥 환자에서 y-문합을 이용하여 양쪽 내흉동맥만을 사용한 우회술의 조기 성적

Although gold is the subject of one of the most ancient themes of investigation in science, its renaissance now leads to an exponentially increasing number of publications, especially in the context of emerging nanoscience and nanotechnology with nanoparticles and self-assembled monolayers (SAMs). We will limit the present review to gold nanoparticles (AuNPs), also called gold colloids. AuNPs are the most stable metal nanoparticles, and they present fascinating aspects such as their assembly of multiple types involving materials science, the behavior of the individual particles, size-related electronic, magnetic and optical properties (quantum size effect), and their applications to catalysis and biology. Their promises are in these fields as well as in the bottom-up approach of nanotechnology, and they will be key materials and building block in the 21st century. Whereas the extraction of gold started in the 5th millennium B.C. near Varna (Bulgaria) and reached 10 tons per year in Egypt around 1200-1300 B.C. when the marvelous statue of Touthankamon was constructed, it is probable that “soluble” gold appeared around the 5th or 4th century B.C. in Egypt and China. In antiquity, materials were used in an ecological sense for both aesthetic and curative purposes. Colloidal gold was used to make ruby glass 293 Chem. Rev. 2004, 104, 293−346

Gold nanoparticles: assembly, supramolecular chemistry, quantum-size-related properties, and applications toward biology, catalysis, and nanotechnology.

1. Introduction 20642. Synthesis of Magnetic Nanoparticles 20662.1. Classical Synthesis by Coprecipitation 20662.2. Reactions in Constrained Environments 20682.3. Hydrothermal and High-TemperatureReactions20692.4. Sol-Gel Reactions 20702.5. Polyol Methods 20712.6. Flow Injection Syntheses 20712.7. Electrochemical Methods 20712.8. Aerosol/Vapor Methods 20712.9. Sonolysis 20723. Stabilization of Magnetic Particles 20723.1. Monomeric Stabilizers 20723.1.1. Carboxylates 20733.1.2. Phosphates 20733.2. Inorganic Materials 20733.2.1. Silica 20733.2.2. Gold 20743.3. Polymer Stabilizers 20743.3.1. Dextran 20743.3.2. Polyethylene Glycol (PEG) 20753.3.3. Polyvinyl Alcohol (PVA) 20753.3.4. Alginate 20753.3.5. Chitosan 20753.3.6. Other Polymers 20753.4. Other Strategies for Stabilization 20764. Methods of Vectorization of the Particles 20765. Structural and Physicochemical Characterization 20785.1. Size, Polydispersity, Shape, and SurfaceCharacterization20795.2. Structure of Ferro- or FerrimagneticNanoparticles20805.2.1. Ferro- and Ferrimagnetic Nanoparticles 20805.3. Use of Nanoparticles as Contrast Agents forMRI20825.3.1. High Anisotropy Model 20845.3.2. Small Crystal and Low Anisotropy EnergyLimit20855.3.3. Practical Interests of Magnetic NuclearRelaxation for the Characterization ofSuperparamagnetic Colloid20855.3.4. Relaxation of Agglomerated Systems 20856. Applications 20866.1. MRI: Cellular Labeling, Molecular Imaging(Inﬂammation, Apoptose, etc.)20866.2.

Magnetic Iron Oxide Nanoparticles: Synthesis, Stabilization, Vectorization, Physicochemical Characterizations, and Biological Applications

Lanthanide-based luminescent hybrid materials.

SiO2 films containing Si nanocrystals (nc-Si) and Er were prepared and their photoluminescence (PL) properties were studied. The samples exhibited luminescence peaks at 0.81 and 1.54 μm, which could be assigned to the electron-hole recombination in nc-Si and the intra-4f transition in Er3+, respectively. Correlation between the intensities of the two luminescence peaks was studied as functions of Er concentration and excitation power. The present results clearly demonstrate that excitation of Er3+ occurs through the recombination of photogenerated carriers spatially confined in nc-Si and the subsequent energy transfer to Er3+.

1.54 μm photoluminescence of Er3+ doped into SiO2 films containing Si nanocrystals: Evidence for energy transfer from Si nanocrystals to Er3+

Photoluminescence (PL) from surface-oxidized Si nanocrystals (nc-Si) was studied as a function of the size. The size of nc-Si was comparable with or larger than the Bohr radius of free excitons in bulk Si crystal (5 nm). In contrast to smaller surface-oxidized nc-Si (typically as small as a few nanometers in diameter), these relatively large nc-Si exhibited PL properties with strong size dependence. A high-energy shift of the PL peak from the vicinity of the bulk band gap to the visible region was observed. This PL shift was accompanied by a shortening of the PL lifetime and an increase in the exchange splitting energy of excitons. These size dependences indicate that the PL originates from the recombination of excitons confined in nc-Si. The differences in the PL properties between H-terminated and surface-oxidized nc-Si are also discussed.

Size-dependent photoluminescence from surface-oxidized Si nanocrystals in a weak confinement regime

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Size-dependent near-infrared photoluminescence from Ge nanocrystals embedded in SiO2 matrices

We report on the oxygen vacancy induced ferromagnetism (FM) at and above room temperature in undoped TiO2 nanoporous nanoribbons synthesized by a solvothermal route. The origin of FM in as-synthesized and vacuum annealed undoped nanoribbons grown for different reaction durations followed by calcinations was investigated by several experimental tools. X-Ray diffraction pattern and micro-Raman studies reveal the TiO2(B), TiO2(B)-anatase, and anatase–rutile mixed phases of TiO2 structure. Field emission scanning electron microscopy and transmission electron microscopy observations reveal nanoribbons with uniform pore distribution and nanopits/nanobricks formed on the surface. These samples exhibit strong visible photoluminescence associated with oxygen vacancies and a clear ferromagnetic hysteresis loop, both of which dramatically enhanced after vacuum annealing. Direct evidence of oxygen vacancies and related Ti3+ in the as-prepared and vacuum annealed TiO2 samples are provided through X-ray photoelectron spectroscopy analysis. Micro-Raman, infrared absorption and optical absorption spectroscopic analyses further support our conclusion. The observed room temperature FM in undoped TiO2 nanoribbons is quantitatively analyzed and explained through a model involving bound magnetic polarons (BMP), which include an electron locally trapped by an oxygen vacancy with the trapped electron occupying an orbital overlapping with the unpaired electron (3d1) of Ti3+ ion. Our analysis interestingly shows that the calculated BMP concentration scales linearly with concentration of oxygen vacancies and provides a stronger footing for exploiting defect engineered ferromagnetism in undoped TiO2 nanostructures. The development of such highly porous TiO2 nanoribbons constitutes an important step towards realizing improved visible light photocatalytic and photovoltaic applications of this novel material.

Evidence of oxygen vacancy induced room temperature ferromagnetism in solvothermally synthesized undoped TiO2 nanoribbons.

SiO2 films containing Si nanocrystals (nc-Si) and Er were prepared and their photoluminescence (PL) properties were studied. The samples exhibited PL peaks at 0.8 and 1.54 μm, which could be assigned to the electron-hole recombination in nc-Si and the intra-4f transition in Er3+, respectively. Correlation between the intensities of the two PL peaks was studied as functions of the size of nc-Si, Er concentration, excitation power and excitation wavelength. It was found that the 1.54 μm PL of Er3+ is strongly enhanced by incorporating nc-Si in films. Furthermore, the intensity of the 1.54 μm peak was found to depend strongly on the size of the incorporated nc-Si.

Minoru Fujii

Papers

1.54 μm photoluminescence of Er3+ doped into SiO2 films containing Si nanocrystals: Evidence for energy transfer from Si nanocrystals to Er3+

Size-dependent photoluminescence from surface-oxidized Si nanocrystals in a weak confinement regime

Size-dependent near-infrared photoluminescence from Ge nanocrystals embedded in SiO2 matrices

Evidence of oxygen vacancy induced room temperature ferromagnetism in solvothermally synthesized undoped TiO2 nanoribbons.

Photoluminescence from SiO2 films containing Si nanocrystals and Er: Effects of nanocrystalline size on the photoluminescence efficiency of Er3+