Morphology and charge transport in conjugated polymers

To assist rational compound design of organic semiconductors, two problems need to be addressed. First, the material morphology has to be known at an atomistic level. Second, with the morphology at hand, an appropriate charge transport model needs to be developed in order to link charge carrier mobility to structure.rnrnThe former can be addressed by generating atomistic morphologies using molecular dynamics simulations. However, the accessible range of time- and length-scales is limited. To overcome these limitations, systematic coarse-graining methods can be used. In the first part of the thesis, the Versatile Object-oriented Toolkit for Coarse-graining Applications is introduced, which provides a platform for the implementation of coarse-graining methods. Tools to perform Boltzmann inversion, iterative Boltzmann inversion, inverse Monte Carlo, and force-matching are available and have been tested on a set of model systems (water, methanol, propane and a single hexane chain). Advantages and problems of each specific method are discussed.rnrnIn partially disordered systems, the second issue is closely connected to constructing appropriate diabatic states between which charge transfer occurs. In the second part of the thesis, the description initially used for small conjugated molecules is extended to conjugated polymers. Here, charge transport is modeled by introducing conjugated segments on which charge carriers are localized. Inter-chain transport is then treated within a high temperature non-adiabatic Marcus theory while an adiabatic rate expression is used for intra-chain transport. The charge dynamics is simulated using the kinetic Monte Carlo method.rnrnThe entire framework is finally employed to establish a relation between the morphology and the charge mobility of the neutral and doped states of polypyrrole, a conjugated polymer. It is shown that for short oligomers, charge carrier mobility is insensitive to the orientational molecular ordering and is determined by the threshold transfer integral which connects percolating clusters of molecules that form interconnected networks. The value of this transfer integral can be related to the radial distribution function. Hence, charge mobility is mainly determined by the local molecular packing and is independent of the global morphology, at least in such a non-crystalline state of a polymer.

Type Systems for Distributed Programs: Components and Sessions

Modern software systems, in particular distributed ones, are everywhere around us and are at the basis of our everyday activities. Hence, guaranteeing their cor- rectness, consistency and safety is of paramount importance. Their complexity makes the verification of such properties a very challenging task. It is natural to expect that these systems are reliable and above all usable. i) In order to be reliable, compositional models of software systems need to account for consistent dynamic reconfiguration, i.e., changing at runtime the communication patterns of a program. ii) In order to be useful, compositional models of software systems need to account for interaction, which can be seen as communication patterns among components which collaborate together to achieve a common task. The aim of the Ph.D. was to develop powerful techniques based on formal methods for the verification of correctness, consistency and safety properties related to dynamic reconfiguration and communication in complex distributed systems. In particular, static analysis techniques based on types and type systems appeared to be an adequate methodology, considering their success in guaranteeing not only basic safety properties, but also more sophisticated ones like, deadlock or livelock freedom in a concurrent setting. The main contributions of this dissertation are twofold. i) On the components side: we design types and a type system for a concurrent object-oriented calculus to statically ensure consistency of dynamic reconfigurations related to modifications of communication patterns in a program during execution time. ii) On the communication side: we study advanced safety properties related to communication in complex distributed systems like deadlock-freedom, livelock- freedom and progress. Most importantly, we exploit an encoding of types and terms of a typical distributed language, session π-calculus, into the standard typed π- calculus, in order to understand their expressive power.

Pinocchio: Bringing Reflection to Life with First-Class Interpreters

To support development tools like debuggers, runtime systems need to provide a meta-programming interface to alter their semantics and access internal data. Reflective capabilities are typically fixed by the Virtual Machine (VM). Unanticipated reflective features must either be simulated by complex program transformations, or they require the development of a specially tailored VM. We propose a novel approach to behavioral reflection that eliminates the barrier between applications and the VM by manipulating an explicit tower of first-class interpreters. Pinocchio is a proof-of-concept implementation of our approach which enables radical changes to the interpretation of programs by explicitly instantiating subclasses of the base interpreter. We illustrate the design of Pinocchio through non-trivial examples that extend runtime semantics to support debugging, parallel debugging, and back-in-time object-flow debugging. Although performance is not yet addressed, we also discuss numerous opportunities for optimization, which we believe will lead to a practical approach to behavioral reflection.

Service-Centric Networking

Content-centric networking is a novel paradigm for the Future Internet that treats content as a first class citizen. This paper argues that content-centric networking should be generalized towards a service-centric networking scheme. We propose a service-centric networking design based on an object-oriented approach, in which content and services are considered objects. We show implementation architectures for example services and how these can benefit from service-oriented networking.

Bioconductor: Open software development for computational biology and bioinformatics

The Bioconductor project is an initiative for the collaborative creation of extensible software for computational biology and bioinformatics. We detail some of the design decisions, software paradigms and operational strategies that have allowed a small number of researchers to provide a wide variety of innovative, extensible, software solutions in a relatively short time. The use of an object oriented programming paradigm, the adoption and development of a software package system, designing by contract, distributed development and collaboration with other projects are elements of this project's success. Individually, each of these concepts are useful and important but when combined they have provided a strong basis for rapid development and deployment of innovative and flexible research software for scientific computation. A primary objective of this initiative is achievement of total remote reproducibility of novel algorithmic research results.

A comparison of pixel and object-based land cover classification. A case study of the Asmara region, Eritrea

In this paper we compare the performance of two image classification paradigms (object- and pixel-based) for creating a land cover map of Asmara, the capital of Eritrea and its surrounding areas using a Landsat ETM+ imagery acquired in January 2000. The image classification methods used were maximum likelihood for the pixel-based approach and Bhattacharyya distance for the object-oriented approach available in, respectively, ArcGIS and SPRING software packages. Advantages and limitations of both approaches are presented and discussed. Classifications outputs were assessed using overall accuracy and Kappa indices. Pixel- and object-based classification methods result in an overall accuracy of 78% and 85%, respectively. The Kappa coefficient for pixel- and object-based approaches was 0.74 and 0.82, respectively. Although pixel-based approach is the most commonly used method, assessment and visual interpretation of the results clearly reveal that the object-oriented approach has advantages for this specific case-study.

Taking an Object-Centric View on Dynamic Information with Object Flow Analysis

A large body of research analyzes the runtime execution of a system to extract abstract behavioral views. Those approaches primarily analyze control flow by tracing method execution events or they analyze object graphs of heap snapshots. However, they do not capture how objects are passed through the system at runtime. We refer to the exchange of objects as the object flow, and we claim that object flow is necessary to analyze if we are to understand the runtime of an object-oriented application. We propose and detail Object Flow Analysis, a novel dynamic analysis technique that takes this new information into account. To evaluate its usefulness, we present a visual approach that allows a developer to study classes and components in terms of how they exchange objects at runtime. We illustrate our approach on three case studies.

Composing New Abstractions From Object Fragments

As object-oriented languages are extended with novel modularization mechanisms, better underlying models are required to implement these high-level features. This paper describes CELL, a language model that builds on delegation-based chains of object fragments. Composition of groups of cells is used: 1) to represent objects, 2) to realize various forms of method lookup, and 3) to keep track of method references. A running prototype of CELL is provided and used to realize the basic kernel of a Smalltalk system. The paper shows, using several examples, how higher-level features such as traits can be supported by the lower-level model.

The Moldable Inspector: a framework for domain-specific object inspection

Answering run-time questions in object-oriented systems involves reasoning about and exploring connections between multiple objects. Developer questions exercise various aspects of an object and require multiple kinds of interactions depending on the relationships between objects, the application domain and the differing developer needs. Nevertheless, traditional object inspectors, the essential tools often used to reason about objects, favor a generic view that focuses on the low-level details of the state of individual objects. This leads to an inefficient effort, increasing the time spent in the inspector. To improve the inspection process, we propose the Moldable Inspector, a novel approach for an extensible object inspector. The Moldable Inspector allows developers to look at objects using multiple interchangeable presentations and supports a workflow in which multiple levels of connecting objects can be seen together. Both these aspects can be tailored to the domain of the objects and the question at hand. We further exemplify how the proposed solution improves the inspection process, introduce a prototype implementation and discuss new directions for extending the Moldable Inspector.

An efficient, parametric fixpoint algorithm for analysis of java bytecode

Abstract interpretation has been widely used for the analysis of object-oriented languages and, in particular, Java source and bytecode. However, while most existing work deals with the problem of flnding expressive abstract domains that track accurately the characteristics of a particular concrete property, the underlying flxpoint algorithms have received comparatively less attention. In fact, many existing (abstract interpretation based—) flxpoint algorithms rely on relatively inefHcient techniques for solving inter-procedural caligraphs or are speciflc and tied to particular analyses. We also argüe that the design of an efficient fixpoint algorithm is pivotal to supporting the analysis of large programs. In this paper we introduce a novel algorithm for analysis of Java bytecode which includes a number of optimizations in order to reduce the number of iterations. The algorithm is parametric -in the sense that it is independent of the abstract domain used and it can be applied to different domains as "plug-ins"-, multivariant, and flow-sensitive. Also, is based on a program transformation, prior to the analysis, that results in a highly uniform representation of all the features in the language and therefore simplifies analysis. Detailed descriptions of decompilation solutions are given and discussed with an example. We also provide some performance data from a preliminary implementation of the analysis.

An efficient, parametric fixpoint algorithm for incremental analysis of java bytecode

Abstract interpretation has been widely used for the analysis of object-oriented languages and, more precisely, Java source and bytecode. However, while most of the existing work deals with the problem of finding expressive abstract domains that track accurately the characteristics of a particular concrete property, the underlying fixpoint algorithms have received comparatively less attention. In fact, many existing (abstract interpretation based) fixpoint algorithms rely on relatively inefficient techniques to solve inter-procedural call graphs or are specific and tied to particular analyses. We argue that the design of an efficient fixpoint algorithm is pivotal to support the analysis of large programs. In this paper we introduce a novel algorithm for analysis of Java bytecode which includes a number of optimizations in order to reduce the number of iterations. Also, the algorithm is parametric in the sense that it is independent of the abstract domain used and it can be applied to different domains as "plug-ins". It is also incremental in the sense that, if desired, analysis data can be saved so that only a reduced amount of reanalysis is needed after a small program change, which can be instrumental for large programs. The algorithm is also multivariant and flowsensitive. Finally, another interesting characteristic of the algorithm is that it is based on a program transformation, prior to the analysis, that results in a highly uniform representation of all the features in the language and therefore simplifies analysis. Detailed descriptions of decompilation solutions are provided and discussed with an example.

A survey of agent-oriented methodologies

This article introduces the current agent-oriented methodologies. It discusses what approaches have been followed (mainly extending existing object oriented and knowledge engineering methodologies), the suitability of these approaches for agent modelling, and some conclusions drawn from the survey.

Software as a service: Undo

This paper proposes a highly automated mechanism to build an undo facility into a new or existing system easily. Our proposal is based on the observation that for a large set of operators it is not necessary to store in-memory object states or executed system commands to undo an action; the storage of input data is instead enough. This strategy simplifies greatly the design of the undo process and encapsulates most of the functionalities required in a framework structure similar to the many object-oriented programming frameworks.

UER technique: conceptualisation for agent oriented development

The problem of conceptualisation is the first step towards the identication of the functional requirements of a system. This article proposes two extensions of well-known object oriented techniques: UER (User-Environment-Responsibility) technique and enhanced CRC (Class-ResponsibilityCollaboration) cards. UER technique consists of (a) looking for the users of systems and describing the ways the system is used; (b) looking for the objects of the environment and describing the possible interactions; and (c) looking for the general requirements or goals of the system, the actions that it should carry out without explicit interaction. The enhanced CRC cards together with the internal use cases technique is used for dening collaborations between agents. These techniques can be easily integrated in UML (Unied Modelling Language) [2], dening the new notation symbols as stereotypes.