Design of tailored strategies for preservation and re-use of information about heritage

[EN] This paper is an outcome of the following dissertation:

Fracture of materials undergoing solid-solid phase transformation

A large number of technologically important materials undergo solid-solid phase transformations. Examples range from ferroelectrics (transducers and memory devices), zirconia (Thermal Barrier Coatings) to nickel superalloys and (lithium) iron phosphate (Li-ion batteries). These transformations involve a change in the crystal structure either through diffusion of species or local rearrangement of atoms. This change of crystal structure leads to a macroscopic change of shape or volume or both and results in internal stresses during the transformation. In certain situations this stress field gives rise to cracks (tin, iron phosphate etc.) which continue to propagate as the transformation front traverses the material. In other materials the transformation modifies the stress field around cracks and effects crack growth behavior (zirconia, ferroelectrics). These observations serve as our motivation to study cracks in solids undergoing phase transformations. Understanding these effects will help in improving the mechanical reliability of the devices employing these materials.

In this thesis we present work on two problems concerning the interplay between cracks and phase transformations. First, we consider the directional growth of a set of parallel edge cracks due to a solid-solid transformation. We conclude from our analysis that phase transformations can lead to formation of parallel edge cracks when the transformation strain satisfies certain conditions and the resulting cracks grow all the way till their tips cross over the phase boundary. Moreover the cracks continue to grow as the phase boundary traverses into the interior of the body at a uniform spacing without any instabilities. There exists an optimal value for the spacing between the cracks. We ascertain these conclusion by performing numerical simulations using finite elements.

Second, we model the effect of the semiconducting nature and dopants on cracks in ferroelectric perovskite materials, particularly barium titanate. Traditional approaches to model fracture in these materials have treated them as insulators. In reality, they are wide bandgap semiconductors with oxygen vacancies and trace impurities acting as dopants. We incorporate the space charge arising due the semiconducting effect and dopant ionization in a phase field model for the ferroelectric. We derive the governing equations by invoking the dissipation inequality over a ferroelectric domain containing a crack. This approach also yields the driving force acting on the crack. Our phase field simulations of polarization domain evolution around a crack show the accumulation of electronic charge on the crack surface making it more permeable than was previously believed so, as seen in recent experiments. We also discuss the effect the space charge has on domain formation and the crack driving force.

Design of a Recreational Fishing Survey and Mark-Recapture Study for the Blue Crab, Callinectes sapidus, in Chesapeake Bay

The development of bay wide estimates of recreational harvest has been identified as a high priority by the Chesapeake Bay Scientific Advisory Committee (CBSAC) and by the Chesapeake Bay Program as reflected in the Chesapeake Bay Blue Crab Fishery Management Plan (Chesapeake Bay Program 1996). In addition, the BiState Blue Crab Commission (BBCAC), formed in 1996 by mandate from the legislatures of Maryland and Virginia to advise on crab management, has also recognized the importance of estimating the levels and trends in catches in the recreational fishery. Recently, the BBCAC has adopted limit and target biological reference points. These analyses have been predicated on assumptions regarding the relative magnitude of the recreational and commercial catch. The reference points depend on determination of the total number of crabs removed from the population. In essence, the number removed by the various fishery sectors, represents a minimum estimate of the population size. If a major fishery sector is not represented, the total population will be accordingly underestimated. If the relative contribution of the unrepresented sector is constant over time and harvests the same components of the population as the other sectors, it may be argued that the population estimate derived from the other sectors is biased but still adequately represents trends in population size over time. If either of the two constraints mentioned above is not met, the validity of relative trends over time is suspect. With the recent increases in the human population in the Chesapeake Bay watershed, there is reason to be concerned that the recreational catch may not have been a constant proportion of the total harvest over time. It is important to assess the catch characteristics and the magnitude of the recreational fishery to evaluate this potential bias. (PDF contains 70 pages)

Advances in organic catalysis: the design of a novel asymmetric, organocatalytic intramolecular Diels Alder reaction

No abstract.

Analysis-aware design of embedded systems software

In the past many different methodologies have been devised to support software development and different sets of methodologies have been developed to support the analysis of software artefacts. We have identified this mismatch as one of the causes of the poor reliability of embedded systems software. The issue with software development styles is that they are ``analysis-agnostic.'' They do not try to structure the code in a way that lends itself to analysis. The analysis is usually applied post-mortem after the software was developed and it requires a large amount of effort. The issue with software analysis methodologies is that they do not exploit available information about the system being analyzed.

In this thesis we address the above issues by developing a new methodology, called "analysis-aware" design, that links software development styles with the capabilities of analysis tools. This methodology forms the basis of a framework for interactive software development. The framework consists of an executable specification language and a set of analysis tools based on static analysis, testing, and model checking. The language enforces an analysis-friendly code structure and offers primitives that allow users to implement their own testers and model checkers directly in the language. We introduce a new approach to static analysis that takes advantage of the capabilities of a rule-based engine. We have applied the analysis-aware methodology to the development of a smart home application.

Design of adjustable superresolving filters based on birefringent crystals

A two-mode adjustable superresolving filter based on a birefringent filter is proposed. This kind of filter has superresolution in two modes of adjustment. One is rotation of the binary pupil filter on the optical axis of the system and the other is the tilt of the filter away from the pupil plane on axis parallel or perpendicular to the optical axis of the crystal. The filters act as complex amplitude filters in the former mode, and as pure phase filters in the latter. By analyzing two superresolving parameters, we obtain the optimal design parameters that ensure a large field of view, a large superresolving range, and a high setting accuracy. This kind of filter can provide more flexibility in practical applications. (c) 2006 Optical Society of America.

Computational design of self-assembling proteins and protein-DNA nanowires

Computational protein design (CPD) is a burgeoning field that uses a physical-chemical or knowledge-based scoring function to create protein variants with new or improved properties. This exciting approach has recently been used to generate proteins with entirely new functions, ones that are not observed in naturally occurring proteins. For example, several enzymes were designed to catalyze reactions that are not in the repertoire of any known natural enzyme. In these designs, novel catalytic activity was built de novo (from scratch) into a previously inert protein scaffold. In addition to de novo enzyme design, the computational design of protein-protein interactions can also be used to create novel functionality, such as neutralization of influenza. Our goal here was to design a protein that can self-assemble with DNA into nanowires. We used computational tools to homodimerize a transcription factor that binds a specific sequence of double-stranded DNA. We arranged the protein-protein and protein-DNA binding sites so that the self-assembly could occur in a linear fashion to generate nanowires. Upon mixing our designed protein homodimer with the double-stranded DNA, the molecules immediately self-assembled into nanowires. This nanowire topology was confirmed using atomic force microscopy. Co-crystal structure showed that the nanowire is assembled via the desired interactions. To the best of our knowledge, this is the first example of a protein-DNA self-assembly that does not rely on covalent interactions. We anticipate that this new material will stimulate further interest in the development of advanced biomaterials.