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

MKT 6009 Marketing Internship (0 semester credit hours) Student gains experience and improves skills through appropriate developmental work assignments in a real business environment. Student must identify and submit specific business learning objectives at the beginning of the semester. The student must demonstrate exposure to the managerial perspective via involvement or observation. At semester end, student prepares an oral or poster presentation, or a written paper reflecting on the work experience. Student performance is evaluated by the work supervisor. Pass/Fail only. Prerequisites: (MAS 6102 or MBA major) and department consent required. (0-0) S MKT 6244 Digital Marketing Strategy (2 semester credit hours) Executive Education Course. The course explores three distinct areas within marketing and sales namely, digital marketing, traditional sales prospecting, and executive sales organization and strategy. The continuing convergence of the digital marketing and sales funnels has created a strategic continuum from digital lead generation to digital sales. The course identifies the current composition of this digital continuum while providing opportunities to evaluate sales and marketing digital strategies. Prerequisites: MKT 6301 and instructor consent required. (2-0) Y MKT 6301 (SYSM 6318) Marketing Management (3 semester credit hours) Overview of marketing management methods, principles and concepts including product, pricing, promotion and distribution decisions as well as segmentation, targeting and positioning. (3-0) S MKT 6309 Marketing Data Analysis and Research (3 semester credit hours) Methods employed in market research and data analysis to understand consumer behavior, customer journeys, and markets so as to enable better decision-making. Topics include understanding different sources of data, survey design, experiments, and sampling plans. The course will cover the techniques used for market sizing estimation and forecasting. In addition, the course will cover the foundational concepts and techniques used in data visualization and \"story-telling\" for clients and management. Corequisites: MKT 6301 and OPRE 6301. (3-0) Y MKT 6310 Consumer Behavior (3 semester credit hours) An exposition of the theoretical perspectives of consumer behavior along with practical marketing implication. Study of psychological, sociological and behavioral findings and frameworks with reference to consumer decision-making. Topics will include the consumer decision-making model, individual determinants of consumer behavior and environmental influences on consumer behavior and their impact on marketing. Prerequisite: MKT 6301. (3-0) Y MKT 6321 Interactive and Digital Marketing (3 semester credit hours) Introduction to the theory and practice of interactive and digital marketing. Topics covered include: online-market research, consumer behavior, conversion metrics, and segmentation considerations; ecommerce, search and display advertising, audiences, search engine marketing, email, mobile, video, social networks, and the Internet of Things. (3-0) T MKT 6322 Internet Business Models (3 semester credit hours) Topics to be covered are: consumer behavior on the Internet, advertising on the Internet, competitive strategies, market research using the Internet, brand management, managing distribution and supply chains, pricing strategies, electronic payment systems, and developing virtual organizations. Further, students learn auction theory, web content design, and clickstream analysis. Prerequisite: MKT 6301. (3-0) Y MKT 6323 Database Marketing (3 semester credit hours) Techniques to analyze, interpret, and utilize marketing databases of customers to identify a firm's best customers, understanding their needs, and targeting communications and promotions to retain such customers. Topics

Marketing for management.

Worldwide commercial interest in carbon nanotubes (CNTs) is reflected in a production capacity that presently exceeds several thousand tons per year. Currently, bulk CNT powders are incorporated in diverse commercial products ranging from rechargeable batteries, automotive parts, and sporting goods to boat hulls and water filters. Advances in CNT synthesis, purification, and chemical modification are enabling integration of CNTs in thin-film electronics and large-area coatings. Although not yet providing compelling mechanical strength or electrical or thermal conductivities for many applications, CNT yarns and sheets already have promising performance for applications including supercapacitors, actuators, and lightweight electromagnetic shields.

/pdf/carbon-nanotubes-present-and-future-commercial-applications-1nhq3xy4hh.pdf

Carbon Nanotubes: Present and Future Commercial Applications

Department of Materials Science, University of Patras, 26504 Rio Patras, Greece, Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, 48 Vass. Constantinou Avenue, 116 35 Athens, Greece, Institut de Biologie Moleculaire et Cellulaire, UPR9021 CNRS, Immunologie et Chimie Therapeutiques, 67084 Strasbourg, France, and Dipartimento di Scienze Farmaceutiche, Universita di Trieste, Piazzale Europa 1, 34127 Trieste, Italy

Chemistry of Carbon Nanotubes

Wereportmeasurementsofgellingrigidrodnetworkscomposedofasemidilute dispersionof surfactant-stabilizedcarbonnanotubes.Microrheologyisemployedtofollowtherheologicalevolutionofthe suspensionfrom asemidilute solutionofunbondedtubestoabondedgel network withfiniteyield stress. The rheological data at various time intervals during gelation is readily collapsed onto a single time-cure superposition master curve. A theoretical model based on the crossing probability of rods confined to finite volumes is developed to account for network elasticity. Model predictions compare well with computer simulation and experiments as a function of nanotube volume fraction 1 and cure time.

/pdf/rheology-of-carbon-nanotube-networks-during-gelation-4zmenb9x3c.pdf

Rheology of Carbon Nanotube Networks During Gelation

This paper elucidates the effect of silicon carbide nanoparticles (SiCNP) and graphene nanoplatelets (GNPs), on their own and together, on the densification behavior and fracture toughness of alumina (Al2O3) ceramic matrix. This was investigated by using the high-frequency induction heat sintering (HFIHS) process. While the addition of each nanostructure caused varying degrees of grain refinement and enhancement of mechanical properties, the incorporation of as little as 0.5 wt.% GNPs along with 5.0 wt.% SiCNP promoted uniform dispersion of the latter due to the lateral surface area of the graphene nanosheets with their two-dimensional morphology. There was an associated reduction in grain size from 1500 to 300 nm upon the addition of both types of nanoscale reinforcements. Extensive electron microscopy of the as-produced nanocomposites indicated the presence of SiCNP within, as well as at, the grain boundary areas whereas the 2D GNPs anchored between neighboring grains. Fractography of the samples revealed a transition from a mixed intergranular/transgranular mode for SiCNP or GNP-reinforced nanocomposites to transgranular fracture mode for the hybrid nanocomposites with improvements in fracture toughness and microhardness by 160 and 27%, respectively, largely due to the synergic role of the nanostructured reinforcements and their distinctly different toughening mechanisms. A new toughening model is proposed for the hybrid nanocomposites by taking into consideration crack deflection and pull-out effects due to SiCNP and the atomic level slip-stick driven GNPs inter-layer slithering. It was found that the addition of GNPs facilitates SiCNP dispersion that subsequently develops dense, fine-grained microstructures after a short-cycle, pressure-assisted consolidation process.

http://iopscience.iop.org/article/10.1088/0957-4484/27/42/425704/pdf

Toughness enhancement in graphene nanoplatelet/SiC reinforced Al2O3 ceramic hybrid nanocomposites.

Single-wall carbon nanotubes (SWCNTs) are increasingly being investigated for use in biomedical applications for intracellular imaging and ablation, as well as vehicles for drug and gene delivery. One major obstacle to the development of safe, controlled, and effective SWCNT-based biomedical materials is limited quantification of dosage- and time-dependent uptake kinetics, cellular effects, and recovery profiles. Here, we quantified NIH-3T3 cellular uptake of and recovery from individualized SWCNTs dispersed using a biocompatible dispersing agent, bovine serum albumin (BSA). Uptake and recovery were determined by monitoring the mass of SWCNTs-BSA per cell, as a function of SWCNTs-BSA over the concentration range of 1 to 100 μg mL(-1) and time range of seconds to days. To determine SWCNTs-BSA biocompatibility as a function of uptake and recovery, cytotoxicity, proliferation potential, and cell phenotype were monitored for each condition. Interestingly, the rate of cellular uptake of SWCNTs-BSA was rapid, reaching steady state within ∼1 min, in agreement with modeling. We also observed a threshold SWCNT exposure level (>1 μg mL(-1)) above which internalization is saturated and uptake scales linearly with exposure amount. Cells were able to recover from SWCNTs-BSA over ∼30 h, regardless of dosage level or exposure time. We suggest that these differential rates of uptake and recovery, quantified in our work, may enable cell-based SWCNT delivery systems.

Cells take up and recover from protein-stabilized single-wall carbon nanotubes with two distinct rates.

The thermal, electrical, and thermoelectric properties of aerogels of single-walled carbon nanotubes are characterized. Their ultralow density enables the transport properties of the junctions to be distinguished from those of the nanotubes themselves. Junction thermal and electrical conductances are found to be orders of magnitude larger than those found in typical dense SWCNT networks. In particular, the average junction thermal conductance is close to the theoretical maximum for a van der Waals bonded SWCNT junction.

/pdf/thermal-and-electrical-transport-in-ultralow-density-single-17ngjoqauo.pdf

Mohammad Islam

Papers

Rheology of Carbon Nanotube Networks During Gelation

Toughness enhancement in graphene nanoplatelet/SiC reinforced Al2O3 ceramic hybrid nanocomposites.

Cells take up and recover from protein-stabilized single-wall carbon nanotubes with two distinct rates.

Thermal and Electrical Transport in Ultralow Density Single‐Walled Carbon Nanotube Networks

Arrays of CZTS sensitized ZnO/ZnS and ZnO/ZnSe core/shell nanorods for liquid junction nanowire solar cells