NP难问题的算法和实验性研究

NP难是计算机科学中的一个重要概念和核心问题，自从它的提出到现在， 人们已经得到了很多重要的理论结果。直观上讲，一个问题一旦被证明是NP难 的就意味着我们很难找到该问题的一个多项式时间的有效算法。但从实用的角 度讲，对于应用中遇到的问题，单单是证明它很难（是NP难的）是不够的，如何 在合理的时间内求解实际问题也是必须解决的现实问题。本文主要侧重于NP难 问题的算法和实验性研究，研究对象主要是可满足性问题、图的顶点染色、图 的子图匹配等NP难问题，以及可满足性模理论的解空间计算和体积估算等扩展 问题。 围绕几个著名的问题，本文的主要工作如下： 针对图染色问题，日本研究人员提出了一种通过组合小图单元得到大的难 实例的方法。他们通过试错的方式手工找到了7个小图单元。我们提出了一种新 的构造算法来系统地生成这类小图单元，用我们的算法生成的难图染色实例， 主流的图染色工具需要指数时间才能求解；在一些专门求解色数比较小的图的 图染色工具上我们的算法生成的实例更难求解。针对皇后图染色问题，我们利 用模型查找工具SEM来对这类问题进行求解，在求解过程中提出了新的变量选 择策略，发现比简单地使用可满足性问题工具和图染色工具效果要好。 针对语义Web推理中的关键问题RDF蕴含关系的判定问题，我们利用从子 图同构问题到可满足性问题的编码方案，把它转化为命题逻辑公式的可满足性 判定问题，并采用了启发式的方法对编码过程进行必要的化简得到较少的布尔 公式，然后再利用高效的可满足性问题工具来求解。这种转化为可满足性问题 的方法，是跟RDF简单蕴含的模型论语义结合比较自然的一个方法。在小规模 实例上，这种方法的效果也很好。 针对布尔和数值混合约束的公式，即可满足性模理论（线性理论）公式的 体积计算这一新问题，我们首先给出一个直接计算体积的方法，然后提出一个 改进的算法，并研究了如何通过引入可满足性模理论中的技术来尝试对该算法 进一步地改进。我们实现了工具并做了实验。在一个实际的程序实例上，我们 还就“热门路径”问题做了实例研究和探讨。 体积计算是一个有广泛应用背景的经典难题（#P难的），但以前的方法要 么只能处理线性约束，要么只具有理论价值（不够实用）；针对含非线性约束的 体积计算问题我们提出了实用的算法，并设计了相应的工具，在低维实例有很 好的逼近效果。

基于本体的发布/订阅系统的数据模型和匹配算法

现有的发布／订阅系统不能根据事件的语义来进行事件与订阅的匹配，且不能支持具有复杂结构（如图状结构）的事件．将语义Web技术引入发布／订阅系统中，提出一种基于本体的发布／订阅系统．该系统采用本体来表示事件的概念模型，采用RDF图来表示事件，采用图模式来表示订阅条件．它能较好地解决现有的发布／订阅系统的上述问题．实验结果表明，该系统具有较高的订阅匹配效率．

喷流-移动床垃圾衍生燃料热解燃烧特性研究

垃圾的处置已成为全球性环境问题。与填埋法相比，焚烧、热解和气化等热处理法具有减容、减量和能源化利用等优点。如何控制垃圾焚烧过程中HCI、二恶英和未燃尽碳氢化合物等污染物的排放也引起越来越多国家的关注。采用先热解（或气化）再气相燃烧的方法以及对垃圾预处理保持垃圾组成相对稳定的RDF技术是减少二次污染的有效手段。喷动技术能够用相对较小气量流化较粗大颗粒，是进行RDF热解的较佳选择。但RDF具有密度小、流动性差等特点，考虑减少空气量和改善RDF流动性，在喷动床中水平引入辅助气，称为"喷流一移动床"。本论文首先在室温下对喷流一移动床的流体力学特性进行了研究。结果表明，水平辅助气的引入可以降低中心最小喷动气速，调控喷泉高度，提高环流区颗粒的流动速度，增大颗粒的循环流量。在此基础上，根据先部分燃烧部分热解后气相燃烧以及自热型的原则，设计了下部为喷流一移动床热解室上部为气相燃烧室的两段式RDF热解燃烧反应器，并利用实验室内制备的RDF对该反应器的运行特性进行了评价。论文对喷动空气量和辅助空气量对热解室温度分布、气体分布，二次空气对燃烧室温度分布以及CO和NOx的释放特性的影响进行了研究，然后对有机氯（PVC）和无机氯（NaCI）产生Hcl特性、Ca（OH）2对HCI的脱除特性及机理进行了研究。实验结果表明，RDF可以成功地进行自热型的先热解后气相燃烧，通过改变空气／燃料比可以控制热解室温度，水平辅助气的引入可以使热解室轴向温度分布更加均匀，热解室中可以得到O2含量低于2v％热解气体，热解气体在燃烧室中能完全燃烧。二次空气能够控制燃烧室温度以及Co和NOx的排放。PVC中氯能产生较大数量的HCI外,NaCl同样也可生成HCl；温度对PVC生成HCI量的影响很小，而对NaCI却起主要影响作用。漓温不利于钙化物与HCI反应的进仃，同时CaC12在高温时与石英砂(SiO2)、水蒸汽反应产生HCl，因此Ca（OH）2的脱氯效率会降低。

用分子动力学模拟水合物储氢

用分子动力学（MD）模拟方法系统研究了结构Ⅰ型（SⅠ）和结构H型（SH）氢气水合物中氢气的占据情况并确定了氢气水合物的稳定结构：SⅠ水合物氢气分子数小胞中为2，大胞中为3；SH水合物氢气分子数小胞中为2，中胞中为2，大胞中为11．分析了稳定情况下水合物各胞腔内氢气分子之间的径向分布函数（RDF），得出了氢气分子在各胞腔内的稳定位置．由稳定位置得到了稳定结构下氢气水合物的储氢质量分数：SⅠ为5．085％，SH为6．467％．与实验对比得出结论：SH水合物稳定结构下的储氢能力最强．

用计算机模拟与X-射线衍方法研究几种卤化物熔盐的结构

传统的熔盐结构理论多以“伪晶格模型”为基础,虽能解释熔盐结构的某些规律，但“伪晶格模型”与熔盐的真实结构相差甚远。迄今为止较为止较为严格的熔盐溶液理论是径向分布函数理论。本工作以径向分布函数理论为基础，利用Monte Carlo计算机模拟与X-射线衍射方法计算和测定了几种卤化物熔盐的径向分布函数（RDF），并在此基础上对若干熔盐微观结构和某些热力学性质的问题进行了讨论。1、LaCl_3-KCl与La-LaCl_3-KCl熔体结构的Monte Carlo计算机模拟研究；2、高温液态X-射线衍射实验方法的建立；3、用高温液态X-射线衍射方法研究几种卤化物熔盐的结构。研究结果表明，熔盐的结构对摩尔体积的变化很敏感，由温度的降低而引起的熔盐摩尔体积的收缩会导致熔盐中相同离子对间的距离缩短。由于熔盐是由阴、阳离子组成的离子熔体，其离子间的主要作用是Coulomb作用，因此熔盐中阳离子的尺寸及其所带电荷的多少是熔盐结构变化的主要影响因素。

Brownian dynamics simulation of the crystallization dynamics of charged colloidal particles

Crystal formation process of charged colloidal particles is investigated using Brownian dynamics (BD) simulations. The particles are assumed to interact with the pair-additive repulsive Yukawa potential. The time evolution of crystallization process and the crystal structure during the simulation are characterized by means of the radial distribution functions (RDF) and mean square displacement (MSD). The simulations show that when the interaction is featured with long-range, particles can spontaneously assemble into body-centered-cubic (BCC) arrays at relatively low particle number density. When the interaction is short-ranged, with increasing the number density particles become trapped into a stagnant disordered configuration before the crystallization could be actualized. The simulations further show that as long as the trapped configurations are bypassed, the face-centered-cubic (FCC) structures can be achieved and are actually more stable than BCC structures. (C) 2010 Elsevier Inc. All rights reserved.

笼形水簇和溶解甲烷之间平均力势能的约束型分子动力学计算及其在天然气水合物成核研究中的意义

That the dodecahedral water cluster (DWC) can adsorb dissolved methane molecules, an important phenomenon related to the hydrate nucleation study, has been observed through molecular dynamics simulations, but it has not been explained satisfactorily [Guang-Jun Guo; Yi-Gang Zhang; Hua Liu. J. Phys. Chem. C, 2007, 111, 2595]. In order to explain this phenomenon by using the potential of mean force (PMF) between the DWC and the dissolved methane, we perform several series of constrained molecular dynamics simulations in the methane-water system. The distance between the center of DWC and the methane molecule is constrained from 5 Å to 18 Å by adding 0.2 Å every time. For each fixed distance, we perform 20 independent simulations to improve the statistical precision. We first get the constraint force between the DWC and the dissolved methane in each simulation and then calculate the PMF by integrating these forces. Subsequently, the radial distribution function (RDF) is obtained from the PMF through an equation of statistical mechanics. The results show that the RDF has a sharp peak at about 6.2 Å, successfully explaining why the DWC adsorbs dissolved methane molecules. The preferential binding coefficient is a positive value (=2.05±0.5), indicates that the DWC tends to adsorb dissolved methane rather than water molecules in methane aqueous solutions. The curve of PMF for the DWC encaging a methane almost coincides that for the empty DWC, meaning that it is the DWC rather than the encaged methane who could adsorb dissolved methane molecules. By comparing the curves of PMF for different directions of the DWC relative to the dissolved methane, we find that it is the cage face rather than the cage edge or vertex that plays an essential role when the DWC adsorbing dissolved methane. This research sheds light on the driving force for the methane adsorption, and it is helpful in understanding the nucleation process of methane hydrate.

Estratégias da agricultura familiar em Silvânia-GO: uma análise baseada em variáveis do fluxo de caixa (2000).

Com o objetivo de estudar as estrategias da agricultura familiar no Municipio de Silvania-GO foram testadas 22 variaveis relacionadas com o fluxo de caixa de 25 propriedades de uma rede de fazendas de referencia (RDF).As informacoes coletadas durante os anos 1992\\1993, 1993\\1994 e 1994\\1995 forneceram elementos para a caracterizacao do perfil dos sistemas de producao existentes naquele municipio. O estudo utilizou a analise fatorial de correspondencia, a classificacao hierarquica e a analise discriminante. A analise das variaveis que compoem o fluxo de caixa das propriedades da RDF permitiu identificar cinco estrategias adotadas pelos produtores. Duas dessas estrategias dizem respeito a forma de captacao de recursos para investimento na propriedade. A primeira delas ocorre pela venda de ativos financeiros, e a segunda ocorre pela tomada de emprestimos e financiamentos. As outras tres dizem respeito ao funcionamento dos sistemas de producao e sao definidas pela maior enfase na diversificacao, na pecuaria ou na transformacao de produtos.

First principles simulation of amorphous silicon bulk, interfaces, and nanowires for photovoltaics

Amorphous silicon has become the material of choice for many technologies, with major applications in large area electronics: displays, image sensing and thin film photovoltaic cells. This technology development has occurred because amorphous silicon is a thin film semiconductor that can be deposited on large, low cost substrates using low temperature. In this thesis, classical molecular dynamics and first principles DFT calculations have been performed to generate structural models of amorphous and hydrogenated amorphous silicon and interfaces of amorphous and crystalline silicon, with the ultimate aim of understanding the photovoltaic properties of core-shell crystalline amorphous Si nanowire structures. We have shown, unexpectedly, from the simulations, that our understanding of hydrogenated bulk a-Si needs to be revisited, with our robust finding that when fully saturated with hydrogen, bulk a-Si exhibits a constant optical energy gap, irrespective of the hydrogen concentration in the sample. Unsaturated a-Si:H, with a lower than optimum hydrogen content, shows a smaller optical gap, that increases with hydrogen content until saturation is reached. The mobility gaps obtained from an analysis of the electronic states show similar behavior. We also obtained that the optical and mobility gaps show a volcano curve as the H content is varied from 7% (undersaturation) to 18% (mild oversaturation). In the case of mild over saturation, the mid-gap states arise exclusively from an increase in the density of strained Si-Si bonds. Analysis of our structures shows the extra H atoms in this case form a bridge between neighboring silicon atoms which increases the corresponding Si-Si distance and promotes bond length disorder in the sample. That has the potential to enhance the Staebler-Wronski effect. Planar interface models of amorphous-crystalline silicon have been generated in Si (100), (110) and (111) surfaces. The interface models are characterized by structure, RDF, electronic density of states and optical absorption spectrum. We find that the least stable (100) surface will result in the formation of the thickest amorphous silicon layer, while the most stable (110) surface forms the smallest amorphous region. We calculated for the first time band offsets of a-Si:H/c-Si heterojunctions from first principles and examined the influence of different surface orientations and amorphous layer thickness on the offsets and implications for device performance. The band offsets depend on the amorphous layer thickness and increase with thickness. By controlling the amorphous layer thickness we can potentially optimise the solar cell parameters. Finally, we have successfully generated different amorphous layer thickness of the a-Si/c-Si and a-Si:H/c-Si 5 nm nanowires from heat and quench. We perform structural analysis of the a-Si-/c-Si nanowires. The RDF, Si-Si bond length distributions, and the coordination number distributions of amorphous regions of the nanowires reproduce similar behaviour compared to bulk amorphous silicon. In the final part of this thesis we examine different surface terminating chemical groups, -H, - OH and –NH2 in (001) GeNW. Our work shows that the diameter of Ge nanowires and the nature of surface terminating groups both play a significant role in both the magnitude and the nature of the nanowire band gaps, allowing tuning of the band gap by up to 1.1 eV. We also show for the first time how the nanowire diameter and surface termination shifts the absorption edge in the Ge nanowires to longer wavelengths. Thus, the combination of nanowire diameter and surface chemistry can be effectively utilised to tune the band gaps and thus light absorption properties of small diameter Ge nanowires.

BioHackathon series in 2011 and 2012: penetration of ontology and linked data in life science domains.

The application of semantic technologies to the integration of biological data and the interoperability of bioinformatics analysis and visualization tools has been the common theme of a series of annual BioHackathons hosted in Japan for the past five years. Here we provide a review of the activities and outcomes from the BioHackathons held in 2011 in Kyoto and 2012 in Toyama. In order to efficiently implement semantic technologies in the life sciences, participants formed various sub-groups and worked on the following topics: Resource Description Framework (RDF) models for specific domains, text mining of the literature, ontology development, essential metadata for biological databases, platforms to enable efficient Semantic Web technology development and interoperability, and the development of applications for Semantic Web data. In this review, we briefly introduce the themes covered by these sub-groups. The observations made, conclusions drawn, and software development projects that emerged from these activities are discussed.

Semantic web and e-learning

With emergence of "Semantic Web" there has been much discussion about the impact of technologies such as XML and RDF on the way we use the Web for developing e-learning applications and perhaps more importantly on how we can personalise these applications. Personalisation of e-learning is viewed by many authors (see amongst others Eklund & Brusilovsky, 1998; Kurzel, Slay, & Hagenus, 2003; Martinez, 2000; Sampson, Karagiannidis, & Kinshuk, 2002; Voigt & Swatman, 2003) as the key challenge for the learning technologists. According to Kurzel (2004) the tailoring of e-learning applications can have an impact on content and how it's accesses; the media forms used; method of instruction employed and the learning styles supported. This paper will report on a research project currently underway at the eCentre in University of Greenwich which is exploring different approaches and methodologies to create an e-learning platform with personalisation built-in. This personalisation is proposed to be set from different levels of within the system starting from being guided by the information that the user inputs into the system down to the lower level of being set using information inferred by the system's processing engine.

La Web Semántica y los archivos de televisión: estado de la cuestión

Se analizan y describen las principales líneas de trabajo de la Web Semántica en el ámbito de los archivos de televisión. Para ello, se analiza y contextualiza la web semántica desde una perspectiva general para posteriormente analizar las principales iniciativas que trabajan con lo audiovisual: Proyecto MuNCH, Proyecto S5T, Semantic Television y VideoActive.

Normdaten im Semantic Web - Konzept für eine Ontologie der Personennamendatei (PND)

Das Ziel dieser Arbeit ist es, ein Konzept für eine Darstellung der Personennamendatei(PND) in den Sprachen Resource Description Framework (RDF), Resource DescriptionFramework Schema Language (RDFS) und Web Ontology Language (OWL) zu entwickeln. Der Prämisse des Semantic Web folgend, Daten sowohl in menschenverständlicher als auch in maschinell verarbeitbarer Form darzustellen und abzulegen, wird eine Struktur für Personendaten geschaffen. Dabei wird von der bestehenden Daten- und Struktursituation im Pica-Format ausgegangen. Die Erweiterbarkeit und Anpassbarkeit des Modells im Hinblick auf zukünftige, im Moment gegebenenfalls noch nicht absehbare Anwendungen und Strukurveränderungen, muss aber darüber hinaus gewährleistet sein. Die Modellierung orientiert sich an bestehenden Standards wie Dublin Core, Friend Of A Friend (FOAF), Functional Requirements for Bibliographic Records (FRBR), Functional Requirements for Authority Data (FRAD) und Resource Description and Access (RDA).