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.

Energy harvested directly from sunlight offers a desirable approach toward fulfilling, with minimal environmental impact, the need for clean energy. Solar energy is a decentralized and inexhaustible natural resource, with the magnitude of the available solar power striking the earth’s surface at any one instant equal to 130 million 500 MW power plants.1 However, several important goals need to be met to fully utilize solar energy for the global energy demand. First, the means for solar energy conversion, storage, and distribution should be environmentally benign, i.e. protecting ecosystems instead of steadily weakening them. The next important goal is to provide a stable, constant energy flux. Due to the daily and seasonal variability in renewable energy sources such as sunlight, energy harvested from the sun needs to be efficiently converted into chemical fuel that can be stored, transported, and used upon demand. The biggest challenge is whether or not these goals can be met in a costeffective way on the terawatt scale.2

http://pubs.acs.org/doi/pdf/10.1021/cr1002326

Solar Water Splitting Cells

/pdf/self-assembled-monolayers-of-thiolates-on-metals-as-a-form-1neb0hj3k4.pdf

Self-assembled monolayers of thiolates on metals as a form of nanotechnology.

The last decade of research in the physical sciences has seen a dramatic increase in the study of nanoscale materials. Today, "nanoscience" has emerged as a multidisciplinary effort, wherein obtaining a fundamental understanding of the optical, electrical, magnetic, and mechanical properties of nanostructures promises to deliver the next generation of functional materials for a wide range of applications. While this range of efforts is extremely broad, much of the work has focused on "hard" materials, such as Buckyballs, carbon nanotubes, metals, semiconductors, and organic or inorganic dielectrics. Meanwhile, the soft materials of current interest typically include conducting or emissive polymers for "plastic electronics" applications. Despite the continued interest in these established areas of nanoscience, new classes of soft nanomaterials are being developed from more traditional polymeric constructs. Specifically, nanostructured hydrogels are emerging as a promising group of materials for multiple biotechnology applications as the need for advanced materials in the post-genomic era grows. This review will present some of the recent advances in the marriage between water-swellable networks and nanoscience.

Soft nanotechnology with soft nanoparticles.

We report the synthesis and characterization of temperature and pH responsive hydrogel particles (microgels) with core−shell morphologies. Core particles composed of cross-linked poly(N-isopropylacrylamide) (p-NIPAm) or poly(NIPAm-co-acrylic acid) (p-NIPAm-AAc) were synthesized via precipitation polymerization and then used as nuclei for subsequent polymerization of p-NIPAm-AAc and p-NIPAm, respectively. The presence of a core−shell morphology was confirmed by transmission electron microscopy (TEM). Thermally initiated volume phase transitions were interrogated via temperature-programmed photon correlation spectroscopy (TP-PCS) as a function of solution pH. The p-NIPAm-AAc core hydrogel displays both a strong temperature and pH dependence on swelling. However, both p-NIPAm-AAc (core)/p-NIPAm (shell) and p-NIPAm (core)/p-NIPAm-AAc (shell) particles display a more complex pH dependence than the homogeneous particles. Specifically, a multistep volume phase transition appears when the AAc component becomes hi...

Synthesis and Characterization of Multiresponsive Core−Shell Microgels

±COOAr, m to ±CH2O±, m to ArCOO± and m to ±OOCAr), 7.25±7.32 (m, 4 Ar±H, o to ±CH2O± and o to ArCOO±), 6.96±7.04 (m, 4 Ar±H, o to ±OCH2(CH2)11± and o to ±OOCAr), 4.20 (t, 2H, ArOCH2CH2O±), 4.05 (t, 2 H, ArOCH2(CH2)10±, J=6.6 Hz), 3.54±4.00 (m, 68 H, ±CH2O±), 3.37 (s, 3 H, CH3O±), 1.77±1.85 (m, 2 H, ±CH2(CH2)9±), 1.14±1.47 (m, 18 H, ±CH2(CH2)9±), 0.87 (t, 3 H, CH3(CH2)11±, J=6.8 Hz). C-NMR (62.5 MHz, CDCl3) d 165.6, 165.4 164.0, 159.6, 151.0, 150.9, 146.4, 138.7, 138.4, 132.7, 131.2, 128.8, 128.6, 128.5, 127.9, 127.1, 122.6, 122.5, 121.9, 115.5, 114.7, 72.3, 71.3, 71.1, 71.0, 68.8, 68.0, 59.4, 32.3, 30.04, 29.99, 29.97, 29.8, 29.5, 26.4, 23.7, 23.1, 14.5: Anal. calcd for C79H116O23: C, 66.18; H, 8.15. Found: C, 66.72, H, 8.33. MW/Mn=1.03 (gel permeation chromatography).

Orthogonal Self‐Assembly on Colloidal Gold‐Platinum Nanorods

We report the observation of unidirectional plasmon propagation in metallic nanowires over distances >10 μm. Through control of the incident excitation wavelength and rod composition, we demonstrate the selective coupling of photons into the plasmon mode of a 20 nm diameter nanowire. This mode then propagates in a nonemissive fashion down the wire length before being emitted as an elastically scattered photon at the distal end. As expected from previous studies of plasmon excitation in nanoparticles and thin films, we observe a strong wavelength and material dependence of this phenomenon. This metal-dependent plasmon propagation is exploited to produce a wire through which plasmons propagate unidirectionally. A bimetallic wire with a sharp Au/Ag heterojunction is shown to display both wavelength dependence and unidirectionality with respect to plasmon propagation across the heterojunction. It is expected that these results will contribute to the growing interest in optical energy transport in molecular-le...

Unidirectional Plasmon Propagation in Metallic Nanowires

Nanogels and microgels are soft, deformable, and penetrable objects with an internal gel-like structure that is swollen by the dispersing solvent. Their softness and the potential to respond to external stimuli like temperature, pressure, pH, ionic strength, and different analytes make them interesting as soft model systems in fundamental research as well as for a broad range of applications, in particular in the field of biological applications. Recent tremendous developments in their synthesis open access to systems with complex architectures and compositions allowing for tailoring microgels with specific properties. At the same time state-of-the-art theoretical and simulation approaches offer deeper understanding of the behavior and structure of nano- and microgels under external influences and confinement at interfaces or at high volume fractions. Developments in the experimental analysis of nano- and microgels have become particularly important for structural investigations covering a broad range of length scales relevant to the internal structure, the overall size and shape, and interparticle interactions in concentrated samples. Here we provide an overview of the state-of-the-art, recent developments as well as emerging trends in the field of nano- and microgels. The following aspects build the focus of our discussion: tailoring (multi)functionality through synthesis; the role in biological and biomedical applications; the structure and properties as a model system, e.g., for densely packed arrangements in bulk and at interfaces; as well as the theory and computer simulation.

L. Andrew Lyon

Papers

Soft nanotechnology with soft nanoparticles.

Synthesis and Characterization of Multiresponsive Core−Shell Microgels

Orthogonal Self‐Assembly on Colloidal Gold‐Platinum Nanorods

Unidirectional Plasmon Propagation in Metallic Nanowires

Nanogels and Microgels: From Model Colloids to Applications, Recent Developments, and Future Trends