In Analysis and Numerik differential-algebraischer Gleichungen P. Kunkel and V. Mehrmann give a survey of relevant conditions for consistent systems, for existence and uniqueness of solutions, and touch numerical procedures for obtaining the solutions.

The scope of work in this dissertation has comprised several major investigations on applications and theoretical studies of ab initio quantum mechanics and density functional theory where those techniques were applied to the following: (i) investigation of the performance of density functionals for the computations of molecular properties of 3d transition metal containing systems; (ii) guidance for experimental groups for rational design of macrometallocyclic multinuclear complexes with superior π-acidity and π-basicity that are most suitable for p- and n-type semiconductors of metal-organic molecules and nanomaterials; (iii) investigation of the metallo-aromaticity of multi-nuclear metal complexes; (iv) investigation of the kinetics and thermodynamics of copper-mediated nitrene insertion into C-H and H-H bond; and (v) accurate computations of dissociation energies of hydrogen-bonded DNA duplex moieties utilizing the resolution of identity correlation consistent composite approach (RI-ccCA).

No description available.

We develop a coarse-grained model of lipids and proteins in which the lipids are modelled as diblock copolymers and the proteins as rigid cylinders. The generic protein model allows the possibility of amphipathic proteins with intrinsic curvature. Self-consistent field theory (SCFT) is used to determine the morphology of the lipid bilayer in the vicinity of the proteins. In particular, we focus on the case of a long transmembrane protein inserted perpendicular to the bilayer. For this system we use SCFT to determine the mechanical properties of the membrane and the thickness profile as a function of distance from the protein inclusion. The mechanical constants are also used in an elastic theory to predict the thickness profile. Good agreement between the full SCFT and elastic theory is obtained. We also use SCFT to determine systematic trends of the boundary conditions for the thickness profile at the protein interface. Such results could be used as boundary conditions for the description of bilayers using elastic theory. We show that this system undergoes a second order wetting transition as the interaction strength between the protein and membrane is varied. / Thesis / Master of Science (MSc)

In this thesis, we use the self-consistent field theory (SCFT) to study neutral and charged block copolymer melts and blends in thin films and bulk. We showcase the utility of the SCFT by applying it to a number of different model systems. In our first study, we examined the elastic properties of multi-component bilayer membranes composed of amphiphilic AB/ED diblock copolymers. We focused on the effects of chain architecture and interactions between the amphiphilic molecules on the line tension or edge energy of a membrane pore. We discovered a direct relationship between the effective volume of the amphiphilic molecules, which is dictated by their architecture, and the line tension. We found that the addition of cone-shaped molecules to the membrane results in a decrease in the line tension. The opposite effect is seen for inverse cone-shaped amphiphiles, where an increase in their concentration results in an increase of the line tension. Studies two and three fall under the theme of directed self assembly of block copolymer thin films. First we examined the effects of ion concentration on the strength of the external electric field required to reori- ent lamellar domains from the parallel to the perpendicular orientation. The change in the critical electric field is found to be dependent on whether the neutral or charged polymer species is favoured by the top and bottom surfaces. In the second study, we examined the mechanism of using the entropic effect to direct the self assembly of micro domains in star block copolymer thin films. We control the architecture of star block copolymers by varying the number of arms, ranging from a linear chain with 1-arm to 4-arm star block copolymers. Using both experiments and SCFT, we showed that the entropic effect is enhanced in star block copolymer blends with greater number of arms. Furthermore, we showed that the entropic effect can be used to direct the self assembly of micro domains perpendicular to the substrate. In our last study, we examined the unbinding transition of the α-BN phase in pentablock terpolymer/ homopolymer blends. We constructed a phase diagram of the system as a function of homopolymer con- centration. We discovered that the unbinding transition is preempted by the macrophase separation of the blends into block copolymer rich/ homopolymer rich domains. The results presented in this thesis help advance our understanding of various properties of polymeric systems, such as the elastic properties of multi-component membranes, directed self assembly in block copolymer thin films and the phase behaviour of block copolymers in bulk. / Thesis / Doctor of Philosophy (PhD)

In this project, the sensitivity of the phase behaviour of AB diblock copolymers to the addition a single C-monomer is investigated using self-consistent mean-field theory. The reference diblock copolymers are composed of the minority A block with N_A = 12 monomers and the majority B block with N_B monomers. The blocks are mutually repulsive and their interaction is characterised by χ_{ij} and acts over range σ_{ij}, where i and j represent the monomer species. When a C-monomer is added to the junction of the diblock copolymers, we observe a notable shift of the phase boundaries to the larger NB and smaller χ_{AB}. The shift to larger NB is due to an increased polymer stretching. When the C-monomers is nearly-neutral, the shift does not strongly depend on the interaction strength. Similarly, the shift is not visibly affected by changing σ_{AC} and σ_{BC}. However, when the the strength of the interaction is selective such that χ_{AC} = χ_{AB} + α and χ_{BC} = χ_{AB} − α, the shift size decreases with increasing α. Conversely, when the selective C-monomer is added to the majority end, the phase boundaries are shifted to the smaller N_B, with the smallest α giving the largest shift. The shifts can be generically understood to be cause by the interplay between the changes in the interfacial tension and polymer stretching due to the C-monomer. These results demonstrate sensitivity of phase behaviour of AB diblock copolymers to the addition of a C-monomer and may provide a useful link between experiment and theory. / Thesis / Master of Science (MSc)

A transaction-consistent global checkpoint of a database records a state of the database which reflects the effect of only completed transactions and not the re- sults of any partially executed transactions. This thesis establishes the necessary and sufficient conditions for a checkpoint of a data item (or the checkpoints of a set of data items) to be part of a transaction-consistent global checkpoint of the database. This result would be useful for constructing transaction-consistent global checkpoints incrementally from the checkpoints of each individual data item of a database. By applying this condition, we can start from any useful checkpoint of any data item and then incrementally add checkpoints of other data items until we get a transaction- consistent global checkpoint of the database. This result can also help in designing non-intrusive checkpointing protocols for database systems. Based on the intuition gained from the development of the necessary and sufficient conditions, we also de- veloped a non-intrusive low-overhead checkpointing protocol for distributed database systems. Checkpointing and rollback recovery are also established techniques for achiev- ing fault-tolerance in distributed systems. Communication-induced checkpointing algorithms allow processes involved in a distributed computation take checkpoints independently while at the same time force processes to take additional checkpoints to make each checkpoint to be part of a consistent global checkpoint. This thesis develops a low-overhead communication-induced checkpointing protocol and presents a performance evaluation of the protocol.

The deformation behaviour and twinning mechanisms of commercially pure titanium alloys were investigated using complementary diffraction techniques and crystal plasticity modelling. The main motivation for conducting this investigation was to improve understanding of the deformation of titanium to help achieve the long term aim of reducing manufacturing and design costs. The deformation behaviour was characterised with tension, compression and channel die compression tests for three important variables: orientation; temperature from 25 C to 600 C; and composition for two contrasting alloys, CP-G1 and CP-G4. The experimental data used to characterise the behaviour and determine the mechanisms causing it were: textures determined by X-ray diffraction; twin area fractions for individual modes determined using electron back-scatter diffraction; and lattice strains measured by neutron diffraction. A strong effect of the orientation–stress state conditions on the flow curves (flow stress anisotropy) was found. The propensity for prism hai slip was the dominant cause of the behaviour – samples that were more favourably oriented for prism hai slip had lower flow stresses. Twinning was the most significant secondary deformation mode in the CP-G1 alloy but only had a minor effect on flow stress anisotropy in most cases. In the CP-G4 alloy twinning generally did not play a significant role indicating that hc + ai slip modes were significant in this alloy. Differences in the flow stress anisotropy between the two alloys were found to occur largely in the elasto-plastic transition and initial period of hardening. Modelling results indicated that larger relative resolved shear stress values for secondary deformation modes in the higher purity alloy increased the initial anisotropy. Decreasing flow stresses with increasing temperature were largely caused by a decrease in the critical resolved shear stress (CRSS) values for slip, but also by a decrease in the Hall-Petch parameter for slip. The propagation of twinning was found to be orientation dependent through a Schmid law in a similar way to slip – it was activated at a CRSS and hardened so that an increasing resolved shear stress was required for it to continue operating. The CRSS values determined for the individual twin modes were – 65MPa, 180MPa, 83MPa for {1012}, {1122} and {1011} twinning, respectively. Further, twinning was found to be temperature insensitive except when the ability to nucleate twins posed a significant barrier (for {1011} twinning). Also, the CRSS for {1012} twinning was clearly shown to increase with decreasing alloy purity. A thorough method for determining crystal plasticity modelling parameters based on experimental data was formulated. Additionally, twinning was modelled in a physically realistic manner influenced by the present findings using the visco-plastic self-consistent (VPSC) model. In particular: the activity of twinning decreased in a natural way due to greater difficulty in its operation rather than through an enforced saturation; and hardening or softening due to changes in orientation and dynamic Hall-Petch hardening were important. The rigorous modelling procedure gave great confidence in the key experimental findings.

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Children’s social information processing (SIP) encompasses cognitive and behavioral sequence that underlies social responses. SIP in peer interactions is well studied. Less is known about SIP in mother-child interchanges. Youth who show one SIP pattern a hostile attribution of intent (HAI) bias—in peer interactions consistently exhibit externalizing symptoms. This relationship is less consistently observed for HAI biases toward mothers. I hypothesized that this inconsistent association reflects moderating factors; specifically, engaging in foundational parenting practices (monitoring/supervision, consistent discipline) would weaken the relationship between HAI biases toward mothers and externalizing behaviors. Logistic regression yielded limited support for hypotheses. Consistent discipline predicted externalizing behaviors in some contexts; however, moderator effects were not detected. Isolated parenting practices thus may not buffer against the risk of externalizing behaviors linked to HAI biases toward mothers. Future research might examine how different HAI biases (peer, mother, etc.) related to each other and outcome variables.