986 resultados para generator coordinate Hartree-Fock method


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This thesis developed a new method for measuring extremely low amounts of organic and biological molecules, using Surface enhanced Raman Spectroscopy. This method has many potential applications, e.g. medical diagnosis, public health, food provenance, antidoping, forensics and homeland security. The method development used caffeine as the small molecule example, and erythropoietin (EPO) as the large molecule. This method is much more sensitive and specific than currently used methods; rapid, simple and cost effective. The method can be used to detect target molecules in beverages and biological fluids without the usual preparation steps.

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Fractional differential equations have been increasingly used as a powerful tool to model the non-locality and spatial heterogeneity inherent in many real-world problems. However, a constant challenge faced by researchers in this area is the high computational expense of obtaining numerical solutions of these fractional models, owing to the non-local nature of fractional derivatives. In this paper, we introduce a finite volume scheme with preconditioned Lanczos method as an attractive and high-efficiency approach for solving two-dimensional space-fractional reaction–diffusion equations. The computational heart of this approach is the efficient computation of a matrix-function-vector product f(A)bf(A)b, where A A is the matrix representation of the Laplacian obtained from the finite volume method and is non-symmetric. A key aspect of our proposed approach is that the popular Lanczos method for symmetric matrices is applied to this non-symmetric problem, after a suitable transformation. Furthermore, the convergence of the Lanczos method is greatly improved by incorporating a preconditioner. Our approach is show-cased by solving the fractional Fisher equation including a validation of the solution and an analysis of the behaviour of the model.

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This thesis investigates the influence of passenger group dynamics on passengers' behaviour in an international airport. A simulation model is built to analyse passengers' behaviour during airport departure processes and during an emergency event. Results from the model showed that passengers' group dynamics have significant influences on the performance and utilisation of airport services. The agent-based model also provides a convenient way to investigate the effectiveness of space design and service allocations, which may contribute to the enhancement of passenger airport experiences.

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We present a proof of concept for a novel nanosensor for the detection of ultra-trace amounts of bio-active molecules in complex matrices. The nanosensor is comprised of gold nanoparticles with an ultra-thin silica shell and antibody surface attachment, which allows for the immobilization and direct detection of bio-active molecules by surface enhanced Raman spectroscopy (SERS) without requiring a Raman label. The ultra-thin passive layer (~1.3 nm thickness) prevents competing molecules from binding non-selectively to the gold surface without compromising the signal enhancement. The antibodies attached on the surface of the nanoparticles selectively bind to the target molecule with high affinity. The interaction between the nanosensor and the target analyte result in conformational rearrangements of the antibody binding sites, leading to significant changes in the surface enhanced Raman spectra of the nanoparticles when compared to the spectra of the un-reacted nanoparticles. Nanosensors of this design targeting the bio-active compounds erythropoietin and caffeine were able to detect ultra-trace amounts the analyte to the lower quantification limits of 3.5×10−13 M and 1×10−9 M, respectively.

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This paper considers two problems that frequently arise in dynamic discrete choice problems but have not received much attention with regard to simulation methods. The first problem is how to simulate unbiased simulators of probabilities conditional on past history. The second is simulating a discrete transition probability model when the underlying dependent variable is really continuous. Both methods work well relative to reasonable alternatives in the application discussed. However, in both cases, for this application, simpler methods also provide reasonably good results.

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As research has become an important indicator of TEFL academics’ overall performance in Chinese higher education institutions, it is critical that TEFL academics are able to meet the expectation of conducting research. This mixed-method study (an initial survey followed by a qualitative collective case study)investigated research productivity of Chinese TEFL academics and associated influences, with the ultimate objective of constructing a framework to help build their research capacity in the future. The findings from this study revealed that the 182 Chinese TEFL academics’ research productivity during 2004-2008 was relatively low. Four influences were identified that impacted on thier research productivity: TEFL disciplinary influences, institutional and departmental research environments, individual characteristics desirable for research, and TEFL academics’ perceptions about research. Drawing upon the above findings, a Framework towards Enhancing Chinese TEFL Academics’ Research Productivity (FECTARP) was constructed. The FECTAR presented a framework for Chinese institutions and TEFL departments to enhance their TEFL academics' research capacity.

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In this paper the renormalization group (RG) method of Chen, Goldenfeld, and Oono [Phys. Rev. Lett., 73 (1994), pp.1311-1315; Phys. Rev. E, 54 (1996), pp.376-394] is presented in a pedagogical way to increase its visibility in applied mathematics and to argue favorably for its incorporation into the corresponding graduate curriculum.The method is illustrated by some linear and nonlinear singular perturbation problems. Key word. © 2012 Society for Industrial and Applied Mathematics.

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This paper introduces a straightforward method to asymptotically solve a variety of initial and boundary value problems for singularly perturbed ordinary differential equations whose solution structure can be anticipated. The approach is simpler than conventional methods, including those based on asymptotic matching or on eliminating secular terms. © 2010 by the Massachusetts Institute of Technology.

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Pseudorandom Generators (PRGs) based on the RSA inversion (one-wayness) problem have been extensively studied in the literature over the last 25 years. These generators have the attractive feature of provable pseudorandomness security assuming the hardness of the RSA inversion problem. However, despite extensive study, the most efficient provably secure RSA-based generators output asymptotically only at most O(logn) bits per multiply modulo an RSA modulus of bitlength n, and hence are too slow to be used in many practical applications. To bring theory closer to practice, we present a simple modification to the proof of security by Fischlin and Schnorr of an RSA-based PRG, which shows that one can obtain an RSA-based PRG which outputs Ω(n) bits per multiply and has provable pseudorandomness security assuming the hardness of a well-studied variant of the RSA inversion problem, where a constant fraction of the plaintext bits are given. Our result gives a positive answer to an open question posed by Gennaro (J. of Cryptology, 2005) regarding finding a PRG beating the rate O(logn) bits per multiply at the cost of a reasonable assumption on RSA inversion.

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Although urbanization can promote social and economic development, it can also cause various problems. As the key decision makers of urbanization, local governments should be able to evaluate urbanization performance, summarize experiences, and find problems caused by urbanization. This paper introduces a hybrid Entropy–McKinsey Matrix method for evaluating sustainable urbanization. The McKinsey Matrix is commonly referred to as the GE Matrix. The values of a development index (DI) and coordination index (CI) are calculated by employing the Entropy method and are used as a basis for constructing a GE Matrix. The matrix can assist in assessing sustainable urbanization performance by locating the urbanization state point. A case study of the city of Jinan in China demonstrates the process of using the evaluation method. The case study reveals that the method is an effective tool in helping policy makers understand the performance of urban sustainability and therefore formulate suitable strategies for guiding urbanization toward better sustainability.

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The generation of a correlation matrix for set of genomic sequences is a common requirement in many bioinformatics problems such as phylogenetic analysis. Each sequence may be millions of bases long and there may be thousands of such sequences which we wish to compare, so not all sequences may fit into main memory at the same time. Each sequence needs to be compared with every other sequence, so we will generally need to page some sequences in and out more than once. In order to minimize execution time we need to minimize this I/O. This paper develops an approach for faster and scalable computing of large-size correlation matrices through the maximal exploitation of available memory and reducing the number of I/O operations. The approach is scalable in the sense that the same algorithms can be executed on different computing platforms with different amounts of memory and can be applied to different bioinformatics problems with different correlation matrix sizes. The significant performance improvement of the approach over previous work is demonstrated through benchmark examples.

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During the last few years, there has been an increased attention paid on the developments of DC microgrids (DCMGs) and their applications. For economical and more flexible wind power generation, doubly fed induction generator (DFIG) is regarded as a most commonly used generator in wind farms. This paper presents a configuration and operation method for a DCMG connected with DFIGs, in which the controller of the DFIG is designed for maximum power point tracking (MPPT). The generation of harmonics and their effects on the generator in this configuration are analyzed and a harmonic compensation method is proposed. Furthermore, the simulation results are presented to show that the DFIG can be operated effectively in DCMGs and harmonic currents can be reduced.

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Battery-supercapacitor hybrid energy storage systems are becoming popular in the renewable energy sector due to their improved power and energy performances. These hybrid systems require separate dc-dc converters, or at least one dc-dc converter for the supercapacitor bank, to connect them to the dc-link of the grid interfacing inverter. These additional dc-dc converters increase power losses, complexity and cost. Therefore, possibility of their direct connection is investigated in this paper. The inverter system used in this study is formed by cascading two 3-level inverters, named as the “main inverter” and the “auxiliary inverter”, through a coupling transformer. In the test system the main inverter is connected with the rectified output of a wind generator while the auxiliary inverter is directly attached to a battery and a supercapacitor bank. The major issues with this approach are the dynamic changes in dc-link voltages and inevitable imbalances in the auxiliary inverter voltages, which results in unevenly distributed space vectors. A modified SVM technique is proposed to solve this issue. A PWM based time sharing method is proposed for power sharing between the battery and the supercapacitor. Simulation results are presented to verify the efficacy of the proposed modulation and control techniques.

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Background Obtaining single parasite clones is required for many techniques in malaria research. Cloning by limiting dilution using microscopy-based assessment for parasite growth is an arduous and labor-intensive process. An alternative method for the detection of parasite growth in limiting dilution assays is using a commercial ELISA histidine-rich protein II (HRP2) detection kit. Methods Detection of parasite growth was undertaken using HRP2 ELISA and compared to thick film microscopy. An HRP2 protein standard was used to determine the detection threshold of the HRP2 ELISA assay, and a HRP2 release model was used to extrapolate the amount of parasite growth required for a positive result. Results The HRP2 ELISA was more sensitive than microscopy for detecting parasite growth. The minimum level of HRP2 protein detection of the ELISA was 0.11ng/ml. Modeling of HRP2 release determined that 2,116 parasites are required to complete a full erythrocytic cycle to produce sufficient HRP2 to be detected by the ELISA. Under standard culture conditions this number of parasites is likely to be reached between 8 to 14 days of culture. Conclusions This method provides an accurate and simple way for the detection of parasite growth in limiting dilution assays, reducing time and resources required in traditional methods. Furthermore the method uses spent culture media instead of the parasite-infected red blood cells, enabling culture to continue.

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An offshore wind turbine usually has the grid step-up transformer integrated in the nacelle. This increases mechanical loading of the tower. In that context, a transformer-less, high voltage, highly-reliable and compact converter system for nacelle installation would be an attractive solution for large offshore wind turbines. This paper, therefore, presents a transformer-less grid integration topology for PMSG based large wind turbine generator systems using modular matrix converters. Each matrix converter module is fed from three generator coils of the PMSG which are phase shifted by 120°. Outputs of matrix converter modules are connected in series to increase the output voltage and thus eliminate the need of a coupling step-up transformer. Moreover, dc-link capacitors found in conventional back-to-back converter topologies are eliminated in the proposed system. Proper multilevel output voltage generation and power sharing between converter modules are achieved through an advanced switching strategy. Simulation results are presented to validate the proposed modular matrix converter system, modulation method and control techniques.