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.

A sound and complete reified temporal logic

There are mainly two known approaches to the representation of temporal information in Computer Science: modal logic approaches (including tense logics and hybrid temporal logics) and predicate logic approaches (including temporal argument methods and reified temporal logics). On one hand, while tense logics, hybrid temporal logics and temporal argument methods enjoy formal theoretical foundations, their expressiveness has been criticised as not power enough for representing general temporal knowledge; on the other hand, although current reified temporal logics provide greater expressive power, most of them lack of complete and sound axiomatic theories. In this paper, we propose a new reified temporal logic with a clear syntax and semantics in terms of a sound and complete axiomatic formalism which retains all the expressive power of the approach of temporal reification.

The completeness and soundness of temporal theories

Generally speaking, the term temporal logic refers to any system of rules and symbolism for representing and reasoning about propositions qualified in terms of time. In computer science, particularly in the domain of Artificial Intelligence, there are mainly two known approaches to the representation of temporal information: modal logic approaches including tense logic and hybrid temporal logic, and predicate logic approaches including temporal arguement method and reified temporal logic. On one hand, while tense logic, hybrid temporal logic and temporal argument method enjoy formal theoretical foundations, their expressiveness has been criticised as not power enough for representing general temporal knowledge; on the other hand, although reified temporal logic provides greater expressive power, most of the current systems following the temporal reification lack of complete and sound axiomatic theories. With there observations in mind, a new reified temporal logic with clear syntax and semantics in terms of a sound and complete axiomatic formalism is introduced in this paper, which retains all the expressive power of temporal reification.

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.

Victims and Transitional Justice: Voice, Agency and Blame

This article explores the construction of victimhood in transitional societies. Drawn from fieldwork in a dozen jurisdictions as well as elements of criminological, feminist, sociological, philosophical and postcolonial literature, the article focuses in particular on how victimhood is interpreted and acted upon in transitional contexts. It explores the ways in which victims’ voice and agency are realised, impeded or in some cases co-opted in transitional justice. It also examines the role of blame in the construction of victimhood. In particular, it focuses upon the ways in which the importance of blame may render victimhood contingent upon ‘blamelessness’, encourage hierarchies between deserving and undeserving victims and require the reification of blameworthy perpetrators. The article concludes by suggesting that the increased voice and agency associated with the deployment of rights discourses by victims comes at a price – a willingness to acknowledge the rights and humanity of the ‘other’ and to be subject to the same respectful critical inquiry as other social and political actors in a post-conflict society.

Victims, Violence and Voice: Transitional Justice, Oral History and Dealing with the Past

Transitional justice is concerned with the legal and social processes established to deal with the legacy of violence in post-conflict and post-authoritarian contexts. These processes are essentially “creatures of law” – they are established by statute, their work is molded and shaped by lawyers, and their outcomes are benchmarked against what is or is not acceptable in domestic and international law. Concerns have mounted in recent years about the dominance of legalism within the field and the instrumentalization of those most directly affected by past violence. A commonly prescribed – but as yet largely empirically untested – corrective is that transitional justice theory and practice must become more open to interdisciplinary insights and perspectives. The interview – in different guises, contexts and settings – is at the heart of most transitional justice processes. As a historian now working in a School of Law I reflect in this article on the theoretical and practical intersections between law, history, and the interview. Drawing on more than 200 interviews concerning the Northern Ireland conflict and six other international case studies I concentrate in particular on interview-based initiatives that purport to be “victim-centered”. Having identified three interrelated risks - the manipulation of victim voice by vested interests, the affording of authority to particular voices, and the reification or “freezing” of identity - and having related these to the constraints of legal mechanisms and a wider failure to manage victims’ expectations, I argue that a greater familiarity with oral history theory and praxis can usefully illuminate the tensions between legal and historical approaches to engaging voice, and ultimately offer guidance to the shared challenge of victim-centered transitional justice.

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).

Repressive desublimation and the great refusal in Bret Easton Ellis's fiction

In 1968, Herbert Marcuse believed that a Great Refusal was possible, one that would deny the exploitative power of corporate capitalism. Marcuse's vision was never realised. This essay argues that society today is in an advanced state of that which the Frankfurt School termed repressive desublimation and questions whether a liberationary praxis is still possible. It claims that Bret Easton Ellis's fiction choreographs an internalising of the forms of critique that marked 1968 and about which Marcuse writes. It is Ellis's act of double voicing that allows him to develop a duplicitous recalcitrant voice within the state of assimilation and it is double voicing which emerges as the key technique in Ellis's work that effects an ongoing critique in commodity society. Looking at Slavoj iek's recent revisionism of the notion of repressive desublimation, which connects Marxism and psychoanalysis, the essay considers how Ellis's novels, American Psycho, Glamorama and Lunar Park, function to address and reconfigure the relationship between the status of the Marxist fetishised object and the psychoanalytic phobic object in the present-day era of late capitalism. This essay seeks to illuminate how Ellis's fiction, through an involution of Marcuse's political theories, enacts a contemporary refusal from within the state of reification.