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The behaviour of heated structures is strongly governed by thermal induced deformation and degradation of material properties. This thesis presents an augmentation of the software framework OpenSees to enable thermomechanical analysis of structures. The developments contributed to OpenSees are tested by series of benchmark cases and experimental results. OpenSees is an object-oriented, open source software framework developed at UC Berekeley for providing an advanced computational tool to simulate non-linear response of structural frames to earthquakes. OpenSees was chosen to be extended to enable the modelling of structures in fire. The development of this capability involved creating new thermal load classes to define the temperature distribution in structural members and modifying existing material classes to include temperature dependent properties according to Eurocodes. New functions were also added into the existing corotational beam/column element (2D and 3D) to apply temperature related loads. A new geometrically nonlinear shell element was created (based on the existing linear MITC4 shell element in OpenSees) using total Lagrangian formulation. Appropriate thermal load, material and section classes were also developed for enabling thermomechanical analysis using the nonlinear shell element. A number of benchmark tests were carried out to verify the performance of the new developments implemented in OpenSees. The benchmark tests involved subjecting beams and plates to a range of through depth temperature gradients with OpenSees results compared against closed form solutions. Further verification was also carried out by comparing OpenSees results with ABAQUS results. The extended OpenSees framework was also used to model experiments such as two plane steel frames at elevated temperatures, the Cardington Restrained Beam Test and the Cardington Corner Test and an earthquake damaged reinforced concrete (RC) frame subjected to a subsequent fire. The existing DruckerPrager material class in OpenSees was used to the model concrete in the composite floor in the Cardington tests and in the RC frame. The pinching material available in OpenSees was used to model the beams and columns in the RC frame to consider the cyclic degradation of strength and stiffness during the increasing cyclic displacements imposed on the RC frame before the fire. In all cases the results from OpenSees show good agreement with test data.

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Synthesis and physical characterizations of a novel class of zwitterionic organic chromophores were carried out. A series of tetracyanoquinodimethane (TCNQ) derivatives was prepared from reactions with primary and secondary amines. By modifications of the structure it was hoped to optimize their nonlinear properties. The newly synthesized organic chromophores were highly polar, zwitterionic and transparent at wavelengths above 600nm, which is a requirement for waveguide devices at 650nm. The molecular dipole moments were determined experimentally and theoretically. The experimental dipole moments and the theoretical dipole moments were found to be in agreement. The nonlinear optical properties of the new compounds were studied using the Kurtz powder technique. Large second harmonic generation was observed from 7-(2,6, dimethylmorpholino)-7-(4-methylpiperidine)- 8,8-dicyanoquinomethane (25 times urea) as a result of the noncentrosymmetric crystal lattice (P2(_1)2(_1)2(_1)). A large twist between the donor moieties and the benzene ring was found from the crystallographic data, and compared with a theoretical model using an ab initio calculation. Strong fluorescence was observed in the solid states and glass forming solvents at low temperatures. An increase of the quantum yields as a function of viscosity was observed due to the constraining effect of the environment. Variations in the quantum yields from chromophore doped polymeric matrices such as PMMA at room temperature and at low temperature are attributed to the different "free volume" of the polymeric matrices. Possible mechanisms for the emission process in either viscous or non-viscous media are proposed. Photodegradation in solution was observed for illumination by a white light source. In parallel studies photodegradation in PMMA films was observed both in air and under vacuum. A possible photodegradation mechanism via free radicals, compatible with these experimental observations is suggested.

This thesis is sub-divided into two parts. Part (i) is entitled 'Structure / Property Relationships in Non-linear Optical Materials' (chapters 1-8) whilst part (ii) is entitled 'Structural Studies of imido, (bis)imido and aryloxide group VA and VIA transition metal complexes' (chapters 9-10).Chapters 1, 2 and 3 provide an introduction to non-linear optics, X-ray and neutron experimental techniques used in this thesis and charge density studies respectively. Chapters 4 to 8 describe the investigations of the part (i) topic. These include bond length alternation studies on a series of tetracyanoquinodimethane derivatives and a charge density study of one of these compounds in chapter 4. Several other charge density studies are reported in chapters 5 and 6 which concentrate on methyl- nitropyridine and nitroaniline derivatives and the compound, 3-( 1,1 -dicyanoethenyl)-l-phenyl-4,5- dihydro-1 H-pyrazole (DCNP) respectively. Chapter 5 also deals with the effect of intermolecular interactions on the non-linear optical phenomenon whilst in chapter 6, a detailed analysis of the thermal motion present in DCNP is also given. Investigations on intermolecular interactions are also reported in chapters 7 and 8 which studies the compounds, N-methylurea and zinc(tris)thiourea sulphate respectively. In the former case, the neutron derived structure of N-methylurea is reported at two temperatures and it is revealed that disorder is present at the higher temperature. In the latter case, neutron results from an instrument presently in the testing stages of its development are reported and contrasted with those obtained using a well established instrument. Chapters 9 and 10 describe the investigations of the part (ii) topic. These concentrate on the structural features of two series of organometallic compounds which have potential use as polymerization catalysts. Relationships between structure and reactivity are reported.

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