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

Nanocrystals (NCs) discussed in this Review are tiny crystals of metals, semiconductors, and magnetic material consisting of hundreds to a few thousand atoms each. Their size ranges from 2-3 to about 20 nm. What is special about this size regime that placed NCs among the hottest research topics of the last decades? The quantum mechanical coupling * To whom correspondence should be addressed. E-mail: dvtalapin@uchicago.edu. † The University of Chicago. ‡ Argonne National Lab. Chem. Rev. 2010, 110, 389–458 389

/pdf/prospects-of-colloidal-nanocrystals-for-electronic-and-3dxpyhl3r7.pdf

Prospects of Colloidal Nanocrystals for Electronic and Optoelectronic Applications

Fujishima and Honda (1972) demonstrated the potential of titanium dioxide (TiO2) semiconductor materials to split water into hydrogen and oxygen in a photo-electrochemical cell. Their work triggered the development of semiconductor photocatalysis for a wide range of environmental and energy applications. One of the most significant scientific and commercial advances to date has been the development of visible light active (VLA) TiO2 photocatalytic materials. In this review, a background on TiO2 structure, properties and electronic properties in photocatalysis is presented. The development of different strategies to modify TiO2 for the utilization of visible light, including non metal and/or metal doping, dye sensitization and coupling semiconductors are discussed. Emphasis is given to the origin of visible light absorption and the reactive oxygen species generated, deduced by physicochemical and photoelectrochemical methods. Various applications of VLA TiO2, in terms of environmental remediation and in particular water treatment, disinfection and air purification, are illustrated. Comprehensive studies on the photocatalytic degradation of contaminants of emerging concern, including endocrine disrupting compounds, pharmaceuticals, pesticides, cyanotoxins and volatile organic compounds, with VLA TiO2 are discussed and compared to conventional UV-activated TiO2 nanomaterials. Recent advances in bacterial disinfection using VLA TiO2 are also reviewed. Issues concerning test protocols for real visible light activity and photocatalytic efficiencies with different light sources have been highlighted.

/pdf/a-review-on-the-visible-light-active-titanium-dioxide-2qg81s4yao.pdf

A review on the visible light active titanium dioxide photocatalysts for environmental applications

The boundary layer equations for plane, incompressible, and steady flow are 

$$\matrix{ {u{{\partial u} \over {\partial x}} + v{{\partial u} \over {\partial y}} = - {1 \over \varrho }{{\partial p} \over {\partial x}} + v{{{\partial ^2}u} \over {\partial {y^2}}},} \cr {0 = {{\partial p} \over {\partial y}},} \cr {{{\partial u} \over {\partial x}} + {{\partial v} \over {\partial y}} = 0.} \cr }$$

Boundary Layer Theory

Electrons are shown to move quickly while still presenting features typical of quantum confinement in films of mercury telluride quantum dots.

Confined yet free to go

Analytical modeling results are reported for a tandem luminescent solar concentrator system utilizing Si nanocrystal luminophores in the bottom junction and a variety of candidate top junction luminophores. A multicrystalline Si photovoltaic cell is used for the Si nanocrystal junction and a thin-film GaAs cell is used for the top. Three of the five top luminophores tested enhance the power conversion efficiency while maintaining the aesthetic quality of the system, confirming that Si nanocrystals can be used in tandem luminescent solar concentrators and emphasizing the importance of strategic luminophore selection.

Evaluating Tandem Luminscent Solar Concentrator Performance Based on Luminophore Selection

Summary form only given. Plasma tool models are gaining increasing importance in the design of new plasma processing discharges. A major requirement for a plasma model to be suitable for engineering design studies is the computational efficiency of the model. In this paper we focus on one aspect of the problem, namely the efficient modeling of the electron component of low pressure plasmas. The typically non-Maxwellian character of the electron distribution function (EDF) and the kinetic character of the different heating mechanisms requires a kinetic treatment which adds an additional "energy" dimension to the number of spatial dimensions considered in other modules of the model.

An efficient kinetic approach to the modeling of the electron distribution function in low-pressure high-density plasma tools

Structure of Atmospheric Pressure Non-equilibrium Plasmas and Application to Advanced Materials Processing Tomohiro NOZAKI*1, Ken OKAZAKI*1, Joachim HEBERLEIN*2 and Uwe KORTSHAGEN*2 *1Department of Mechanical and Control Engineering , Tokyo Institute of Technology 2-12-1 O-okayama Meguro, 1528552 Tokyo Japan *2University of Minnesota , Department of Mechanical Engineering 111 Church St Minneapolis, MN 55455 USA

Structure of Atmospheric Pressure Non-equilibrium Plasmas and Application to Advanced Materials Processing

We report on two gas phase nanoparticle integration processes to assemble nanomaterials onto desired areas on a substrate. We expect these processes to work with any material that can be charged. The processes offer self-aligned integration and could be applied to any nanomaterial device requiring site specific assembly. The Coulomb force process directs the assembly of nanoparticles onto charged surface areas with sub-100 nm resolution. The charging is accomplished using flexible nanostructured electrodes. Gas phase assembly systems are used to direct and monitor the assembly of nanoparticles onto the charge patterns with a lateral resolution of 50 nm. The second concept makes use of fringing fields. The fringing fields directed the assembly of nanoparticles into openings. The fringing fields can be confined to sub 50 nm sized areas and exceed 1 MV/m, acting as nanolenses. Gas phase assembly systems have been used to deposit silicon, germanium, metallic, and organic nanoparticles.

/pdf/gas-phase-nanoparticle-integration-2te6y0nkyj.pdf

Uwe Kortshagen

Papers

Confined yet free to go

Evaluating Tandem Luminscent Solar Concentrator Performance Based on Luminophore Selection

An efficient kinetic approach to the modeling of the electron distribution function in low-pressure high-density plasma tools

Structure of Atmospheric Pressure Non-equilibrium Plasmas and Application to Advanced Materials Processing

Gas Phase Nanoparticle Integration