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

抗原变异可使得多种致病微生物易于逃避宿主免疫应答。表达在感染红细胞表面的恶性疟原虫红细胞表面蛋白1（PfPMP1）与感染红细胞、内皮细胞、树突状细胞以及胎盘的单个或多个受体作用，在黏附及免疫逃避中起关键的作用。每个单倍体基因组var基因家族编码约60种成员，通过启动转录不同的var基因变异体为抗原变异提供了分子基础。

疟原虫var基因转换速率变化导致抗原变异[英]／Paul H, Robert P, Christodoulou Z, et al//Proc Natl Acad Sci U S A

Graphene is a wonder material with many superlatives to its name. It is the thinnest known material in the universe and the strongest ever measured. Its charge carriers exhibit giant intrinsic mobility, have zero effective mass, and can travel for micrometers without scattering at room temperature. Graphene can sustain current densities six orders of magnitude higher than that of copper, shows record thermal conductivity and stiffness, is impermeable to gases, and reconciles such conflicting qualities as brittleness and ductility. Electron transport in graphene is described by a Dirac-like equation, which allows the investigation of relativistic quantum phenomena in a benchtop experiment. This review analyzes recent trends in graphene research and applications, and attempts to identify future directions in which the field is likely to develop.

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Graphene: Status and Prospects

The chemistry of graphene oxide is discussed in this critical review Particular emphasis is directed toward the synthesis of graphene oxide, as well as its structure Graphene oxide as a substrate for a variety of chemical transformations, including its reduction to graphene-like materials, is also discussed This review will be of value to synthetic chemists interested in this emerging field of materials science, as well as those investigating applications of graphene who would find a more thorough treatment of the chemistry of graphene oxide useful in understanding the scope and limitations of current approaches which utilize this material (91 references)

/pdf/the-chemistry-of-graphene-oxide-507zcedhhu.pdf

The chemistry of graphene oxide

An improved method for the preparation of graphene oxide (GO) is described. Currently, Hummers’ method (KMnO4, NaNO3, H2SO4) is the most common method used for preparing graphene oxide. We have found that excluding the NaNO3, increasing the amount of KMnO4, and performing the reaction in a 9:1 mixture of H2SO4/H3PO4 improves the efficiency of the oxidation process. This improved method provides a greater amount of hydrophilic oxidized graphene material as compared to Hummers’ method or Hummers’ method with additional KMnO4. Moreover, even though the GO produced by our method is more oxidized than that prepared by Hummers’ method, when both are reduced in the same chamber with hydrazine, chemically converted graphene (CCG) produced from this new method is equivalent in its electrical conductivity. In contrast to Hummers’ method, the new method does not generate toxic gas and the temperature is easily controlled. This improved synthesis of GO may be important for large-scale production of GO as well as the ...

https://www.researchgate.net/file.PostFileLoader.html?id=54ca19b4cf57d79a768b4618&assetKey=AS%3A273691751976961%401442264606356

Improved Synthesis of Graphene Oxide

https://pubs.acs.org/doi/pdf/10.1021/acs.orglett.6b00506

Synthesis and Photostability of Unimolecular Submersible Nanomachines: Toward Single-Molecule Tracking in Solution

Composite materials and methods of preparing C02 capture include: (1) a porous solid support comprising a plurality of porous channels; and (2) a nucleophilic source associated with the porous channels of the porous solid support. The nucleophilic source is capable of converting the captured C02 to poly(C02). Methods of capturing C02 from an environment include associating the environment with the aforementioned composite materials to lead to the capture of C02 from the environment. Such methods may also include a step of releasing the captured C02 from the composite material. The associating step comprises a conversion of the captured C02 to poly(C02) in the composite material. A releasing step may also include a depolymerization of the formed poly(C02).

Composites for carbon dioxide capture

The present invention is directed towards methods (processes) of providing large quantities of carbon nanotubes (CNTs) of defined diameter and chirality (i.e., precise populations). In such processes, CNT seeds of a pre-selected diameter and chirality are grown to many (e.g., hundreds) times their original length. This is optionally followed by cycling some of the newly grown material back as seed material for regrowth. Thus, the present invention provides for the large-scale production of precise populations of CNTs, the precise composition of such populations capable of being optimized for a particular application (e.g., hydrogen storage). The present invention is also directed to complexes of CNTs and transition metal catalyst precurors, such complexes typically being formed en route to forming CNT seeds.

Amplification of carbon nanotubes via seeded-growth methods

Embodiments of the present disclosure pertain to electrodes that include a plurality of vertically aligned carbon nanotubes and a metal associated with the vertically aligned carbon nanotubes. The vertically aligned carbon nanotubes may be in the form of a graphene-carbon nanotube hybrid material that includes a graphene film covalently linked to the vertically aligned carbon nanotubes. The metal may become reversibly associated with the carbon nanotubes in situ during electrode operation and lack any dendrites or mossy aggregates. The metal may be in the form of a non-dendritic or non-mossy coating on surfaces of the vertically aligned carbon nanotubes. The metal may also be infiltrated within bundles of the vertically aligned carbon nanotubes. Additional embodiments pertain to energy storage devices that contain the electrodes of the present disclosure. Further embodiments pertain to methods of forming said electrodes by applying a metal to a plurality of vertically aligned carbon nanotubes.

James M. Tour

Papers

Synthesis and Photostability of Unimolecular Submersible Nanomachines: Toward Single-Molecule Tracking in Solution

Composites for carbon dioxide capture

Amplification of carbon nanotubes via seeded-growth methods

Vertically aligned carbon nanotube arrays as electrodes

Reversible Modulation of Conductance in Silicon Devices via UV/Visible‐Light Irradiation