First principles interatomic potential for tungsten based on Gaussian process regression

An accurate description of atomic interactions, such as that provided by first principles quantum mechanics, is fundamental to realistic prediction of the properties that govern plasticity, fracture or crack propagation in metals. However, the computational complexity associated with modern schemes explicitly based on quantum mechanics limits their applications to systems of a few hundreds of atoms at most. This thesis investigates the application of the Gaussian Approximation Potential (GAP) scheme to atomistic modelling of tungsten - a bcc transition metal which exhibits a brittle-to-ductile transition and whose plasticity behaviour is controlled by the properties of $\frac{1}{2} \langle 111 \rangle$ screw dislocations. We apply Gaussian process regression to interpolate the quantum-mechanical (QM) potential energy surface from a set of points in atomic configuration space. Our training data is based on QM information that is computed directly using density functional theory (DFT). To perform the fitting, we represent atomic environments using a set of rotationally, permutationally and reflection invariant parameters which act as the independent variables in our equations of non-parametric, non-linear regression. We develop a protocol for generating GAP models capable of describing lattice defects in metals by building a series of interatomic potentials for tungsten. We then demonstrate that a GAP potential based on a Smooth Overlap of Atomic Positions (SOAP) covariance function provides a description of the $\frac{1}{2} \langle 111 \rangle$ screw dislocation that is in agreement with the DFT model. We use this potential to simulate the mobility of $\frac{1}{2} \langle 111 \rangle$ screw dislocations by computing the Peierls barrier and model dislocation-vacancy interactions to QM accuracy in a system containing more than 100,000 atoms.

基于JavaScript的浏览器端调用Web服务研究与实现

根据WebOffice系统中浏览器-服务器端通信需求,提出了一种调用Web服务的浏览器端代理方法.比较了此方法和传统的服务器端方法的优点和缺点,分析了此方法的适用场合.最后给出了实现的要点:WSDL的加载和解析、对象类型的序列化和反序列化、SOAP协议的封包和绑定.

IBC模型在Web安全体系中的应用研究

针对目前基于公钥证书的PKI体系所固有的网络开销大,证书往来过于频繁等缺点,提出并分析了基于身份加密体系(IBC体系)的认证架构和互动模型,说明了IBC模型相对于PKI体系结构的优缺点。针对XML签名和XML加密这两个Web-Security核心协议,比较了使用X.509公钥证书体系和IBC无证书方式在SOAP协议中的实现方式。证明了在保证信息安全的同时,使用IBC模型可以大幅降低网络传输内容,提高了SOA体系的效率和可扩展性。

基于XML/Web Services的月球探测数据管理与集成技术研究

随着网络技术、特别是Internet技术的发展，分布式系统的高睦能、高可靠性、高灵敏度、可扩展性和系统透明性使得基于分布式系统的应用越来越广泛。在分布式坏境下，信息系统的集成是必须认真考虑的问题。研究如何集成和统一访问分布的、异构的数据资源，实现各种数据的转换、交流与共享；以及如何建立一个开放、可扩展和异构兼容的新一代信息管理系统成为当今网络应用的重要研究方向。本文针对建立月球探测数据管理和集成系统的数据集成与操作集成两方面的内容，重点分析和研究了数据存储管理和系统集成技术，结合月球探测数据管理的应用集成需求与特点提出了基于XML技术的数据存储与管理和基于Web Service技术的系统集成方案。并利用XML／WebService技术基于Net平台开发了一个月球探测数据管理与集成系统实例。研究内容主要包括以下四个方面： （1）基于XML的数据模型与数据库存储。利用XML的自描述性、独立于平台和应用、半结构化，机器可处理、可扩展性以及便于网络传输和广泛支持的特性，实现了基于关系数据库的XML数据存储。对系统中的结构化和非结构化数据信息、都进行了XML标记定义，实现了信息存储和查询的小粒度，增强了数据的表示、查询、插入和删除等数据处理能力和效率。同时，利用XML作为月球探测数据交换和信息传输的格式，也为实现与异构系统数据的互操作提供了理想的角军决方案。（2）基于WebServices的分布式信息系统集成的体系结构。在对XML、SOAP、WSDL和UDDI关键技术和标准规范进行研究与探讨基础上，针对绕月探测数据管理的需求提出了基于XML／Web Service的三层分布式结构模型。分别是表示层、应用逻辑层、服务端数据层。实现了系统功能的可迁移性和可装配性、各层间传输过程中数据流的XML化、接口定义的动态性。与传统技术开发的耦合的分布式应用系统相比，系统在跨平台性、可配置性、可伸缩性、可维护性等方面都有了大幅度的提高。（3）基于，NET平台系统的开发与实现。深入分析和研究了Mic1’osoft．NET平台的核心技术与整体技术框架，在VisLla1Sttldio．NET开发环境中利用C＃、ASP．NET、ADO．NET基于关系型数据库Oracle9i开发实现了统一身份认证系统和月球探测数据管理与集成系统。统一身份认证系统是一个通用的统一用户身份认证管理系统，包括用户管理、身份验证、实体管理、日志监控和消息、管理等功能，达到了一次登录，所有系统共用的目的。月球探测数据管理与集成系统包括数据管理、信息发布、系统管理、综合查询和应用集成五大功能模块，相对于原来的紧祸合的应用系统而言，系统的开发效率、重用性、祸合度、灵活性和自适 应性都有了很大的提高。（4）基于XML／WebServices的动态系统集成。分析了传统分布式对象模型在异构环境集成的弊端，基于XML、SOAP和WSDL等技术规范基础上，实现了统一身份认证系统、月球探测数据管理与集成系统、小空间碎片数据库系统以及其它语言开发的应用系统的信息集成、实现了资源时空的有效整合。通过这些集成应用实例，充分体现和说明了Web Services技术在应用系统集成方面的优越性。本研究的成果，也将为地球化学研究领域涉及海量数据的处理、管理和系统集成提供示范实例，推动地球化学数据的融合和综合应用。

Activity patterns in design processes of IT standards

Contemporary IT standards are designed, not selected. Their design enacts a complex process that brings together a coalition of players. We examine the design of the SOAP standard to discover activity patterns in this design process. The paper reports these patterns as a precursor to developing a micro-level process theory for designing IT standards.

VERSATILITY IN THE MODERN PERFORMER: THREE DIVERSE OPERA ROLES

This dissertation project consisted of performances of three diverse operatic roles. The goal was to examine the challenges and benefits of performing diverse repertoire (baroque, classical, and romantic opera, in this case) and to observe how vocal and acting techniques might adjust to different styles and voice classifications. On December 3, 5, 11, and 13,2003, I performed a composite role in Fatal Song, directed by Leon Major, in the Robert & Arlene Kogod Theatre. This opera pastiche, premiered in 1996, contains spoken dialogue, and the music originates from famous eighteenth and nineteenth-century operas. I explored the challenges and benefits of playing three different, well-known opera characters within the same opera, performing four different languages within the same opera, and performing spoken dialogue in an opera. My roles in this pastiche of famous opera included Lucia from Lucia di Lammermoor by Gaetano Donizetti, Manon from Manon by Jules Massenet, and Pamina from Die ZauberJlote by W.A. Mozart. On January 28 and 29, 2005, I performed the role of Nice in Eurilla e Alcindo, a serenata by Antonio Vivaldi, in Homer Ulrich Recital Hall; musical direction by Joseph Gascho and stage direction by Kate Vetter Cain. I explored the challenges and benefits of preparing baroque ornamentation, singing without a conductor, performing an unknown work, staging a work that is not traditionally staged, singing with minimal sets and costumes, and singing with period instruments. On April 16,20, and 24,2005, I performed the role of Musetta in Giacomo Puccini's La BohBme, directed by Pat Diamond and conducted by Jeffrey Rink, in the Ina & Jack Kay Theatre. I examined the challenges and benefits of singing with a large orchestra of modem instruments, singing Puccini rubato and coordinating this with the conductor, and singing a role in one of the most well-known operas in today's repertoire. As a result of this investigation, I concluded that singing different styles, and singing outside one's voice classification, within reason, is beneficial. The knowledge, skill, confidence and insight I acquired by becoming more versatile benefited me as a performer and as a teacher.

THE ART OF TRANSCRIBING FOR HARPSICHORD

A relatively unexplored area of the harpsichord repertoire is the group of transcriptions made by J.S. Bach (1685-1750), Jean Henry d'Anglebert (1629-1691), and Jean-Baptiste Forqueray (1699-1782). These transcriptions are valuable and worth exploring and performing. Studying them provides unique insights into their composer‘s musical thinking. By comparing transcriptions with their original sources, the transcriber's decisions and priorities can be observed. The performance component of this dissertation comprises three recitals. The first features works of Johann Sebastian Bach: two transcriptions of violin concerti by Antonio Vivaldi (1678-1741), and two transcriptions of trio sonatas by Johann Adam Reinken (1643-1722). The most salient feature of Bach‘s transcriptions is his addition of musical material: ornamenting slow movements, adding diminutions and idiomatic keyboard figurations throughout, and recomposing and expanding fugal movements. The second recital features works of Jean Henry d'Anglebert and Jean-Baptiste Forqueray, two French composer/performers. From d'Anglebert‘s many transcriptions, I assembled two key-related suites: the first comprised of lute pieces by Ennemond Gaultier (c. 1575-1651), and the second comprised of movements from operas by Jean-Baptiste Lully (1632-1687). Forqueray's transcriptions are of suites for viola da gamba and continuo, composed by his father, Antoine Forqueray (1671-1745). Creative and varied ornamentation, along with the style brisé of arpeggiated chords, are the most important features of d‘Anglebert‘s transcriptions. Forqueray‘s transcriptions are highly virtuosic and often feature the tenor and bass range of the harpsichord. The third recital features my own transcriptions: the first suite for solo cello by J.S. Bach, excerpts from the opera La Descente d’Orphée aux Enfers by Marc-Antoine Charpentier (1643-1704), and two violin pieces by Nicola Matteis (fl. c. 1670-c. 1698). In these transcriptions, I demonstrate what I have learned from studying and performing the works in the first two recitals. These recitals were performed in the Leah Smith Hall at the University of Maryland on May 4, 2010; May 11, 2010; and October 7, 2010. They were recorded on compact discs and are archived within the Digital Repository at the University of Maryland (DRUM).

THE DIVERGENT PATHS OF OPERA IN THE CLASSICAL PERIOD AS SEEN THROUGH THE OPERATIC WORKS OF CHRISTOPH WILLIBALD GLUCK AND WOLFGANG AMADEUS MOZART

Although evidence of Gluck's influence on Mozart is sometimes discernible, by examining the two operas I have performed and a recital of arias by these two composers we can see clear contrasts in their approach to and expression of classical opera. The two operas discussed are Gluck's Armide and Mozart's Le Nozze di Figaro. Gluck and Mozart were both innovators but in very different ways. Gluck comes from a dramatic background (his principles have been compared to those of Wagner) and Mozart brings together dramatic excellence with the greatness of his musical genius, his gift of melody, and his ensemble writing, which is arguably unequaled in the repertory. A well-rounded performer strives to understand what the composer is really trying to say with his work, what the message to the audience is and what his particular way of conveying it is. The understanding of a composer's approach to drama and character interaction plays a huge role in character development. This applies no matter what role you are preparing whether it is baroque opera or late romantic. Discovering the ideals, style, and purpose of a composer contributes to an effective and rewarding performance experience, for those on stage, those in the pit, and those sitting in the seats.

BEYOND THE LIBRETTO: HOW THE COMPOSER GUIDES THE CREATION OF CHARACTER THREE CASE STUDIES

When performing in opera, a singer portrays a character. A libretto is used as the principal resource for the research. Music can also reveal insights into the composer’s ideas regarding characterization. This performance dissertation examines how musical devices such as genre, texture, meter, melody, instrumentation and form can be used to inform choices of characterization. Three roles from diverse operas were examined and performed. The first role, Estelle Oglethorpe in Later the Same Evening (2007) by John Musto (b 1954) was performed November 15, 16, 17, 18 2007. The second role, Dorabella in Così fan tutte (1789) by Wolfgang Amadeus Mozart (1756-1791) was performed April 20, 25, 27, 2008. The third role, Olga in Eugene Onegin (1878) by Pyotr Ilyich Tchaikovsky (1840-1893) was performed on April 19, 2009. All operas were presented by the University of Maryland Opera Studio at the Ina and Jack Kay Theater in the Clarice Smith Performing Arts Center, University of Maryland College Park. DVD recordings of all performances can be found in the University of Maryland library system.

Music for Three Stages: Performance Preparation for Opera, Operetta and Recital

Music for Three Stages: Performance Preparation for Opera, Operetta and Recital began as three stand-alone performances: two operas, Albert Herring and Die Fledermaus, as assigned by my opera program, and a recital of music by composers who wrote operas, art songs and non-operatic large-scale works, which I programmed. Upon starting the process of preparing for these three performances, I hypothesized that each would require unique preparation techniques. What I discovered, however, was that instead of each being unique and isolated in preparation, each performance, along with other performances that I had throughout the year, highly informed my approach to each piece. Through the preparation of program notes, included in this dissertation, as well as the musical preparation of each performance, I concluded that preparing for these performances was a long arc over the course of the year, with much give and take among the styles of music and an integrated style of preparation, instead of the individualized preparations that I expected.

Comments On The Pseudo-Microfossil Linotolypen

Hollow, black reticulate ‘microfossils’ of unknown affinity found in Ordovician to late Cretaceous sediments from North America, Europe and Australia were given the name Linotolypa by Eisenack in 1962. In 1978, he recognised that they were pseudo-microfossils consisting of asphalt, and noted that their structure resembled that of soap bubbles formed in agitated suspensions. These objects are well known as a component of the particles caught from the air by pollen and spore traps at the present day. They are correctly termed ‘cenospheres’ and are formed from coal and possibly pitch and fuel oil by incomplete combustion. If their presence were to be confirmed in Palaeozoic sediments, this would provide important new evidence for the occurrence of fire in the geological record and of the history of levels of O2 in the atmosphere.

WPS orchestration using the Taverna workbench: The eScience approach

eScience is an umbrella concept which covers internet technologies, such as web service orchestration that involves manipulation and processing of high volumes of data, using simple and efficient methodologies. This concept is normally associated with bioinformatics, but nothing prevents the use of an identical approach for geoinfomatics and OGC (Open Geospatial Consortium) web services like WPS (Web Processing Service). In this paper we present an extended WPS implementation based on the PyWPS framework using an automatically generated WSDL (Web Service Description Language) XML document that replicates the WPS input/output document structure used during an Execute request to a server. Services are accessed using a modified SOAP (Simple Object Access Protocol) interface provided by PyWPS, that uses service and input/outputs identifiers as element names. The WSDL XML document is dynamically generated by applying XSLT (Extensible Stylesheet Language Transformation) to the getCapabilities XML document that is generated by PyWPS. The availability of the SOAP interface and WSDL description allows WPS instances to be accessible to workflow development software like Taverna, enabling users to build complex workflows using web services represented by interconnecting graphics. Taverna will transform the visual representation of the workflow into a SCUFL (Simple Conceptual Unified Flow Language) based XML document that can be run internally or sent to a Taverna orchestration server. SCUFL uses a dataflow-centric orchestration model as opposed to the more commonly used orchestration language BPEL (Business Process Execution Language) which is process-centric.

Dimethylsulfide gas transfer coefficients from algal blooms in the Southern Ocean

Air–sea dimethylsulfide (DMS) fluxes and bulk air–sea gradients were measured over the Southern Ocean in February–March 2012 during the Surface Ocean Aerosol Production (SOAP) study. The cruise encountered three distinct phytoplankton bloom regions, consisting of two blooms with moderate DMS levels, and a high biomass, dinoflagellate-dominated bloom with high seawater DMS levels (> 15 nM). Gas transfer coefficients were considerably scattered at wind speeds above 5 m/s. Bin averaging the data resulted in a linear relationship between wind speed and mean gas transfer velocity consistent with that previously observed. However, the wind-speed-binned gas transfer data distribution at all wind speeds is positively skewed. The flux and seawater DMS distributions were also positively skewed, which suggests that eddy covariance-derived gas transfer velocities are consistently influenced by additional, log-normal noise. A flux footprint analysis was conducted during a transect into the prevailing wind and through elevated DMS levels in the dinoflagellate bloom. Accounting for the temporal/spatial separation between flux and seawater concentration significantly reduces the scatter in computed transfer velocity. The SOAP gas transfer velocity data show no obvious modification of the gas transfer–wind speed relationship by biological activity or waves. This study highlights the challenges associated with eddy covariance gas transfer measurements in biologically active and heterogeneous bloom environments.

The emotional structure of the advertising message in radio

Radio advertising is suffering from a remarkable crisis of creativity as it has yet not found its role in a radio model based on voice locution and information genres. This article suggests the need for implementing a peripheral or heuristic strategy to attract and hold listeners’ attention. Within this framework, the narration and scene representation are proposed as suitable persuasion techniques. The objective is to design a useful conceptual tool for an efficient creative conception of narration at the service of certain commercial strategy. First, the concept of narrative persuasion is grounded according to the possibilities of the sound code. Second, the keys of scene representation and commercial strategy (brand, product, advantage, benefit and target) within the sound message are presented. And third, these keys are articulated in a model. This model is pre-tested by means of analyzing eight different case-radio ads.