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

Nanodiamonds have excellent mechanical and optical properties, high surface areas and tunable surface structures. They are also non-toxic, which makes them well suited to biomedical applications. Here we review the synthesis, structure, properties, surface chemistry and phase transformations of individual nanodiamonds and clusters of nanodiamonds. In particular we discuss the rational control of the mechanical, chemical, electronic and optical properties of nanodiamonds through surface doping, interior doping and the introduction of functional groups. These little gems have a wide range of potential applications in tribology, drug delivery, bioimaging and tissue engineering, and also as protein mimics and a filler material for nanocomposites.

pdf/the-properties-and-applications-of-nanodiamonds-vomb4qqf6u.pdf

The properties and applications of nanodiamonds

Fluorescence bioimaging is a powerful, versatile, method for investigating, both in vivo and in vitro, the complex structures and functions of living organisms in real time and space, also using super-resolution techniques. Being poorly invasive, fluorescence bioimaging is suitable for long-term observation of biological processes. Long-term detection is partially prevented by photobleaching of organic fluorescent probes. Semiconductor quantum dots, in contrast, are ultrastable, fluorescent contrast agents detectable even at the single nanoparticle level. Emission color of quantum dots is size dependent and nanoprobes emitting in the near infrared (NIR) region are ideal for low back-ground in vivo imaging. Biocompatibility of nanoparticles, containing toxic elements, is debated. Recent safety concerns enforced the search for alternative ultrastable luminescent nanoprobes. Most recent results demonstrated that optimized silicon quantum dots (Si QDs) and fluorescent nanodiamonds (FNDs) show almost no photobleaching in a physiological environment. Moreover in vitro and in vivo toxicity studies demonstrated their unique biocompatibility. Si QDs and FNDs are hence ideal diagnostic tools and promising non-toxic vectors for the delivery of therapeutic cargos. Most relevant examples of applications of Si QDs and FNDs to long-term bioimaging are discussed in this review comparing the toxicity and the stability of different nanoprobes.

Nanodiamonds and silicon quantum dots: ultrastable and biocompatible luminescent nanoprobes for long-term bioimaging

Diamonds owe their fame to a unique set of outstanding properties. They combine a high refractive index, hardness, great stability and inertness, and low electrical but high thermal conductivity. Diamond defects have recently attracted a lot of attention. Given this unique list of properties, it is not surprising that diamond nanoparticles are utilized for numerous applications. Due to their hardness, they are routinely used as abrasives. Their small and uniform size qualifies them as attractive carriers for drug delivery. The stable fluorescence of diamond defects allows their use as stable single photon sources or biolabels. The magnetic properties of the defects make them stable spin qubits in quantum information. This property also allows their use as a sensor for temperature, magnetic fields, electric fields, or strain. This Review focuses on applications in cells. Different diamond materials and the special requirements for the respective applications are discussed. Methods to chemically modify the surface of diamonds and the different hurdles one has to overcome when working with cells, such as entering the cells and biocompatibility, are described. Finally, the recent developments and applications in labeling, sensing, drug delivery, theranostics, antibiotics, and tissue engineering are critically discussed.

Nanodiamonds and Their Applications in Cells.

Diamond nanoparticles occupy a special niche among nanomaterials due to their combination of outstanding mechanical performance, chemical resistance, biocompatibility, and unique optical and electronic properties. In this review a brief survey of the different classes of nanodiamond particles based on synthesis method and associated structural features is provided. Then major structural features of ND particles (size, shape, crystallographic core, surface chemistry, internal defects / dopants, and presence of sp2 carbon) are discussed as well as their connection with ND properties and related applications. In conclusion current opportunities in the fields of production and processing of nanodiamond particles and the outlook for the future of the field are critically discussed.

Nanodiamond: A high impact nanomaterial

Experimental corroboration of the synthesis of diamond in the cavitation process

On nanovoids formation in shear bands of an amorphous Al-based alloy

The effect of changes in Al-based amorphous phase structure on structure forming upon crystallization

Based on the experimental data of the magnetic hysteresis and magneto-optical images of the magnetic structure during magnetization process, in this work, we have carried out estimation of the value of radial mechanical stresses in the surface region of the metal core of microwire. The composition of the sample microwire was Fe73.9B13.2Si10.9C2 with a positive magnetostriction constant. The magneto-optical images of the domain structure during magnetization and the hysteresis loops have been used to define the magnetic characteristics of the sample (the saturation magnetization Ms and the saturation field Hs). We have determined that there is a relationship between the orientation of the magnetic moments of the ring-shaped surface domains and the internal cylindrical domains. On the basis of the experimental data, we have estimated the value of radial mechanical stress of the microwire in the surface region of the metal core where the ring-shaped domains are located.

Role of internal stresses in the formation of magnetic structure and magnetic properties of iron-based glass coated microwires

Nanocrystal formation in Al- and Ti-based amorphous alloys at deformation

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