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.

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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

Sol–gel synthesis of intrinsic and aluminum-doped zinc oxide thin films as transparent conducting oxides for thin film solar cells

Quantum mechanical effects such as an increased bandgap of semiconductors with reduction of size are viewed as having strong potential for future applications. In the present work, zinc oxide (ZnO) nanoparticles (NPs) were synthesized via the co-precipitate method. Very narrow particle size distribution of the ZnO nanoparticles was achieved through careful control of the synthesis conditions. The structural, morphological, and optical characterization was carried out using X-ray diffraction, atomic force microscopy, and UV–vis reflectance techniques, respectively. The results indicated that increasing the temperature from 60 to 65 °C caused a subsequent increase in particle size from ∼4 to 12 nm. An associated increase in bandgap with decrease in particle size was also noticed which is a strong indication of the quantum confinement effect.

Quantum confinement effect in ZnO nanoparticles synthesized by co-precipitate method

The excellent properties of transistors, wires and sensors made from single-walled carbon nanotubes (SWNTs) make them promising candidates for use in advanced nanoelectronic systems1. Gas-phase growth procedures such as the high-pressure decomposition of carbon monoxide (HiPCO) method2,3 yield large quantities of small-diameter semiconducting SWNTs, which are ideal for use in nanoelectronic circuits. As-grown HiPCO material, however, commonly contains a large fraction of carbonaceous impurities that degrade the properties of SWNT devices4. Here we demonstrate a purification, deposition and fabrication process that yields devices consisting of metallic and semiconducting nanotubes with electronic characteristics vastly superior to those of circuits made from raw HiPCO. Source–drain current measurements on the circuits as a function of temperature and backgate voltage are used to quantify the energy gap of semiconducting nanotubes in a field-effect transistor geometry. This work demonstrates significant progress towards the goal of producing complex integrated circuits from bulk-grown SWNT material.

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Electronic devices based on purified carbon nanotubes grown by high-pressure decomposition of carbon monoxide.

Pure polyamide 6 (PA6) and polyamide 6/carbon nanotube (PA6/CNT) composite samples with 0.5 weight percent loading of pristine or functionalized CNTs were made using a solution mixing technique. Modification of nanotube surface as a result of chemical functionalization was confirmed through the presence of lattice defects as examined under high-resolution transmission electron microscope and absorption bands characteristic of carboxylic, sulfonic and amine chemical groups. Microstructural examination of the cryogenically fractured surfaces revealed qualitative information regarding CNT dispersion within PA6 matrix and interfacial strength. X-ray diffraction studies indicated formation of thermodynamically more stable α-phase crystals. Thermogravimetric analysis revealed that CNT incorporation delayed onset of thermal degradation by as much as 70 °C in case of amine-functionalized CNTs, thus increasing thermal stability of the composites. Furthermore, addition of amine-functionalized CNTs caused an increase in crystallization and melting temperatures from the respective values of 177 and 213 °C (for neat PA6) to 211 and 230 °C (for composite), respectively.

/pdf/polyamide-6-multiwalled-carbon-nanotubes-nanocomposites-with-218eev96j3.pdf

Polyamide 6/Multiwalled Carbon Nanotubes Nanocomposites with Modified Morphology and Thermal Properties

Background and Aims:  The global epidemiology of hepatitis delta virus (HDV) infection is changing. This study was performed to determine the epidemiology and clinical impact of hepatitis delta in Pakistan.



Methods:  Countrywide data was collected from 1994 to 2001. A total of 8721 patients were tested for hepatitis delta antibody. A subset of 97 hepatitis delta antibody reactive inpatients with chronic liver disease were compared to 97 patients admitted with liver disease due to hepatitis B alone.



Results:  Of the 8721 patients tested, 1444 (16.6%) were reactive for hepatitis delta antibody. Most were males (87.4%, P < 0.001) and younger (mean age 31 years, P < 0.001) compared to HDV non-reactive patients. Prevalence of delta infection was highest in the rural (range 25–60%) compared to the urban population (range 6.5–11%). Analysis of the inpatient data showed that delta infected patients had significantly less severe clinical liver disease and a trend towards lesser development of hepatocellular carcinoma compared to delta negative patients.



Conclusions:  (i) HDV infection is present in 16.6% of hepatitis B infected patients in Pakistan, most commonly in younger males living in rural areas; and (ii) delta virus infected patients have less severe clinical liver disease compared to delta negative, hepatitis B patients.

Mohammad Islam

Papers

Sol–gel synthesis of intrinsic and aluminum-doped zinc oxide thin films as transparent conducting oxides for thin film solar cells

Quantum confinement effect in ZnO nanoparticles synthesized by co-precipitate method

Electronic devices based on purified carbon nanotubes grown by high-pressure decomposition of carbon monoxide.

Polyamide 6/Multiwalled Carbon Nanotubes Nanocomposites with Modified Morphology and Thermal Properties

Epidemiology and clinical pattern of hepatitis delta virus infection in Pakistan.