Thesis (M. Phil.)--University of Hong Kong, 1984.

Thesis (M. Phil.)--University of Hong Kong, 1988.

Thesis (Ph. D.)--University of Missouri--Rolla, 2007. / "UTC R155." Title from PDF title screen. Includes bibliographical references (p. 130-135). Also available online.

Thesis (Ph. D.)--University of Washington, 2001. / Vita. Includes bibliographical references (p. 104-108).

In der vorliegenden Arbeit wird die Aufklärung der Konformation von Peptiden mit speziell modifizierten Aminosäuren beschrieben. Die Methoden der theoretischen Chemie (Quantenchemie, Molekülmechanik, Moleküldynamik) bilden dabei die Grundlage der Konformationsanalysen. Durch systematische Anwendung dieser Methoden werden im ersten Teil der Arbeit die konformativen Eigenschaften verschiedener [beta]-Aminosäuren und ihrer Oligomere ([beta]-Peptide) untersucht. Aus diesen Ergebnissen werden anschließend Regeln für das Sekundärstrukturdesign von ß-Peptiden abgeleitet. Der zweite Teil beschäftigt sich mit der theoretischen Konformationsanalyse von [alpha]- Hydrazinosäuren und ihrer Oligomere (Hydrazinopeptide). Aus den gewonnenen Erkenntnissen über die Ausbildung charakteristischer Sekundärstrukturelemente in diesen Verbindungen wird ebenfalls ein Regelwerk für das Design von Sekundärstrukturen aufgestellt. / The present work describes the conformational characteristics of pepttides with specifically modified amino acid constituents. For this purpose, the methods of theoretical chemistry (quantum chemistry, molecular mechanics, molecular dynamics) are utilisied for the conformational analyses. The conformation of various [beta]-amino acids and their oligomers ([beta]-peptides) are inverstigated in the first part of this work applying these methods. Rules for the design of definite secondary structures in [beta]-peptides are then derived from the obtained results. In the second part, systematic theoretical conformational analyses on [alpha]-hydrazino acids and their oligomers (hydrazino peptides) are described. The results are then used to compile a set of rules for the formation of characteriasitc secondary structures in this class of compounds.

Being a widely used structure, composite shells have been studied for a long time. The features of small thickness, heterogeneity, and anisotropy of composite shells have created many challenges for analyzing them. A number of theories have been developed for modeling composite shells, while they are either not practical for engineering use, or rely on assumptions that do not always hold. Consequently, a better theory is needed, especially for the application on challenging problems such as shells involving thermoelasticity, viscoelasticity, or viscoplasticity.<br><br>In this dissertation, a shell theory based on mechanics of structure genome (MSG), a unified theory for multiscale constitutive modeling, is developed. This theory is capable of handling fully anisotropy and complex heterogeneity, and because the derivation follows principle of minimum information loss (PMIL) and using the variational asymptotic method (VAM), high accuracy can be achieved. Both a linear version and a nonlinear version using Euler method combined with Newton-Raphson method are presented. This MSG-based shell theory is used for analyzing the curing process of composites, deployable structures made with thin-ply high strain composite (TP-HSC), and material nonlinear shell behaviors.<br><br>When using the MSG-based shell theory to simulate the curing process of composites, the formulation is written in an analytical form, with the effect of temperature change and degree of cure (DOC) included. In addition to an equivalent classical shell theory, a higher order model with the correction from initial geometry and transverse shear deformation is presented in the form of the Reissner-Mindlin model. Examples show that MSG-based shell theory can accurately capture the deformation caused by temperature change and cure shrinkage, while errors exist when recovering three-dimensional (3D) strain field. Besides, the influence of varying transverse shear stiffness needs to be further studied.<br><br>In order to analyze TP-HSC deployable structures, linear viscoelasticity behavior of composite shells is modeled. Then, column bending test (CBT), an experiment for testing the bending stiffness of thin panels under large bending deformation, is simulated with both quasi-elastic (QE) and direct integration (DI) implementation of viscoelastic shell properties. Comparisons of the test and analysis results show that the model is capable of predicting most of the measured trends. Residual curvature measured in the tests, but not predicted by the present model, suggests that viscoplasticity should be considered. A demonstrative study also shows the potential of material model calibration using the virtual CBT developed in this work. A deployable boom structure is also analyzed. The complete process of flattening, coiling, stowage, deployment and recovery is simulated with the viscoelastic shell model. Results show that major residual deformation happens in the hoop direction.<br><br>A nonlinear version of the MSG-based general purpose constitutive modeling code SwiftComp is developed. The nonlinear solving algorithm based on the combined Euler-Newton method is implemented into SwiftComp. For the convenience of implementing a nonlinear material model, the capability of using user material is also added. A viscoelastic material model and a continuum damage model is tested and shows excellent match when compared with Abaqus results with solid elements and UMAT. Further validation of the nonlinear SwiftComp is done with a nonlinear viscoelastic-viscoplastic model. The high computational cost is emphasized with a preliminary study with surrogate model.

<div>Polymer matrices present in composite materials are prone to have time-dependent behavior very sensitive to changes in temperature. The modeling of thermoviscoelasticity is fundamental for capturing the performance of anisotropic viscoelastic materials subjected to both mechanical and thermal loads, or for manufacturing simulation of composites. In addition, improved plate/shell and beam models are required to efficiently design and simulate large anisotropic composite structures. Numerical models have been extensively used to capture the linear viscoelasticity in composites, which can be generalized in integral or differential forms. The hereditary integral constitutive form has been adopted by many researchers to be implemented into finite element codes, but its formulation is complex and time consuming as it is function of the time history. The differential formulation provides faster computation times, but its applicability has been limited to capture the behavior of three-dimensional thermoviscoelastic orthotropic materials.</div><div><br></div><div>This work extends mechanics of structure genome (MSG) to construct linear thermoviscoelastic solid, plate/shell and beam models for multiscale constitutive modeling of three-dimensional heterogeneous materials made of time and temperature dependent constituents. The formulation derives the transient strain energy based on integral formulation for thermorheologically simple materials subject to finite temperature changes. The reduced time parameter is introduced to relate the time-temperature dependency of the anisotropic material by means of master curves at reference conditions. The thermal expansion creep is treated as inherent material behavior. Exact three-dimensional thermoviscoelastic homogenization solutions are also formulated for laminates modeled as an equivalent, homogeneous, anisotropic solid. The new model is implemented in SwiftComp, a general-purpose multiscale constitutive modeling code based on MSG, to handle real heterogeneous materials with arbitrary microstructures, mesostructures or cross-sectional shapes.</div><div><br></div><div>Three-dimensional representative volume element (RVE) analyses and direct numerical simulations using a commercial finite element software are conducted to verify the accuracy of the MSG-based constitutive modeling. Additionally, MSG-based plate/shell results are validated against thin-ply high-strain composites experimental data showing good agreement. Numerical cases with uniform and nonuniform cross-sectional temperature distributions are studied. The results showed that unlike MSG, the RVE method exhibits limitations to properly capture the long-term behavior of effective coefficients of thermal expansion (CTEs) when time-dependent constituent CTEs are considered. The analyses of the homogenized properties also revealed that despite the heterogeneous nature of the composite material, from a multiscale analysis perspective, the temperature dependencies of the effective stiffness and thermal stress properties are governed by the same shift factor as the polymer matrix. This conclusion remains the same for MSG-based solid, plate/shell and beam models with uniform temperature distributions.</div>

The knowledge of the packing behaviour of small organic compounds in crystal lattices is of great importance for industries dealing with solid state materials. The properties of materials depend on how the molecules arrange themselves in a crystalline environment. Crystal structure prediction provides a theoretical approach through the application of computational strategies to seek possible crystal packing arrangements (or polymorphs) a compound may adopt. Based on the chemical diagrams, this thesis investigates polymorphism of several small organic compounds. Plausible crystal packings of those compounds are generated, and their lattice energies are minimised using molecular mechanics and/or quantum mechanics methods. Most of the work presented here is conducted using two software packages commercially available in this field, Polymorph Predictor of Materials Studio 4.0 and GRACE 1.0. In general, the computational techniques implemented in GRACE are very good at reproducing the geometries of the crystal structures corresponding to the experimental observations of the compounds, in addition to describing their solid state energetics correctly. Complementing the CSP results obtained using GRACE with isostructurality offers a route by which new potential polymorphs of the targeted compounds might be crystallised using the existing experimental data. Based on all calculations in this thesis, four new potential polymorphs for four different compounds, which have not yet been determined experimentally, are predicted to exist and may be obtained under the right crystallisation conditions. One polymorph is expected to crystallise under pressure. The remaining three polymorphs might be obtained by using a seeding technique or the utilisation of suitable tailor made additives.

Avec l’arrivée de l’Analyse IsoGéométrique (IGA), le calcul de coque est devenu possible en utilisant la géométrie exacte pour des maillages grossiers. Pour cela, les polynômes de Lagrange sont remplacés pour l’interpolation par des fonctions NURBS (technologie la plus courante en conception assistée par ordinateur). De plus, ces fonctions possèdent une continuité supérieure ce qui offre une meilleure précision qu’un calcul éléments finis à nombre de degrés de liberté égal. L’IGA a déjà été développée pour les formulations coques. Elle n’a été cependant que très peu étudiée pour les modèles massifs coque. Pourtant, cette deuxième approche est très utilisée par l’ingénieur car elle permet de calculer des structures minces à l’aide d’éléments continus 3D, c’est-à-dire en faisant intervenir uniquement des inconnues en déplacements. La difficulté en calcul de coque est de faire face au verrouillage qui conduit à une forte dégradation de la convergence de la solution. Le cadre NURBS ne permet pas lui-même de résoudre ce problème. La meilleure efficacité de l’approximation NURBS ne peut donc être atteinte sans le développement de techniques particulières pour supprimer le verrouillage. C’est le but de cette thèse dans le cadre des éléments massifs coque. Le premier travail a consisté, sur un problème de poutre courbe, à étendre les méthodes sans verrouillage habituelles au contexte NURBS. Deux nouvelles stratégies ont alors été développées pour les NURBS : la première est basée sur une technique d’intégration réduite tandis que la seconde fait appel à une projection B-bar. Le formalisme général des méthodes B-bar semblant plus adapté, c’est celui-ci que nous avons développé ensuite pour les éléments massifs coque. Plus précisément, nous avons mis en place une formulation mixte de laquelle nous avons pu dériver la projection B-bar équivalente. Cette démarche constitue d’un point de vue théorique le résultat principal du travail : une méthode systématique pour construire une projection B-bar consistante est de passer par une formulation mixte. D’un point de vue mise en œuvre, l’idée principale pour traiter le verrouillage des éléments massifs coque a été de modifier l’interpolation de la moyenne dans l’épaisseur de la coque des composantes du tenseur des contraintes. Un contrôle de hourglass a aussi été ajouté pour stabiliser l’élément dans certaines situations. L’élément obtenu est de bonne qualité pour une interpolation de bas degrés et des maillages grossiers : la version quadratique semble plus précise que des éléments standards NURBS de degré 4. La méthode proposée conduit à une matrice de rigidité globale de petite taille mais pleine. Ce problème est inhérent aux NURBS. Il a pu être limité ici en utilisant une procédure de type moindres carrés locaux pour approcher la projection B-bar. Finalement, l’élément mixte a été étendu avec succès en non linéaire géométrique ce qui témoigne du potentiel de la méthode pour mener des simulations complexes. / With the introduction of IsoGeometric Analysis (IGA), the calculation of shell has become possible using the exact geometry for coarse meshes. In order to that, Lagrange polynomials are replaced by NURBS functions, the most commonly used technology in Computer-Aided Design, to perform the analysis. In addition, NURBS functions have a higher order of continuity, which leads to higher per-degree-of-freedom accuracy of the shell solution than with classical Finite Elements Analysis (FEA). IGA has now been widely applied in shell formulations. Nevertheless, it has still rarely been studied in the context of solid-shell models. This second shell approach is, however, very useful for engineers, since it enables to calculate thin structures using 3D solid elements, i.e. involving only displacements as degrees of freedom. The difficulty in shell analysis is to deal with locking which highly deteriorates the convergence of the solution. The NURBS framework does not enable to solve the problem directly. Then, to really benefit from NURBS in shells, specific strategies need to be implemented to answer the locking issue. This is the goal of the thesis in the context of solid-shell elements. The first work has consisted, on a curved beam problem, in extending the locking-free methods usually encountered in FEA to the NURBS context. The study resulted in the development of two new strategies for NURBS: the first one is based on a selective reduced integration technique and the second one makes use of a B-bar projection. The global formalism offered by the B-bar method appearing more suitable for NURBS, it has then been investigated for solid-shell elements. More precisely, a mixed formulation has first been elaborated from which, it has been possible to derive the equivalent B-bar projection. From a theoretical point of view, this strategy constitutes the most important result of this work: a systematic method to construct a consistent B-bar projection is to write a mixed formulation. With regards to the implementation, the main idea to treat locking of the solid-shell elements has been to modify the average of the strain and stress components across the thickness of the shell. Hourglass control has also been added to stabilize the element in particular situations. The resulting element is of good quality for low order approximations and coarse meshes: the quadratic version seems to be more accurate than basic NURBS elements of order 4. The proposed method leads to a global stiffness matrix of small size but full. This problem is inherent to NURBS functions. It has been limited here by using a local least squares procedure to approach the B-bar projection. Finally, the mixed element has been successfully extended to geometric non-linearity which reflects the ability of the methodology to be used in complex simulations.

<div>Textile composites have been widely used due to the excellent mechanical performance and lower manufacturing costs, but the accurate prediction of the mechanical behaviors of textile composites is still very challenging due to the complexity of the microstructures and boundary conditions. Moreover, there is an unprecedented amount of design options of different textile composites. Therefore, a highly efficient yet accurate approach, which can predict the macroscopic structural performance considering different geometries and materials at subscales, is urgently needed for the structural design using textile composites.</div><div><br></div><div>Mechanics of structure genome (MSG) is used to perform multiscale modeling to predict various performances of textile composite materials and structures. A two-step approach is proposed based on the MSG solid model to compute the elastic properties of different two-dimensional (2D) and three-dimensional (3D) woven composites. The first step computes the effective properties of yarns at the microscale based on the fiber and matric properties. The effective properties of yarns and matrix are then used at the mesoscale to compute the properties of woven composites in the second step. The MSG plate and beam models are applied to thin and slender textile composites, which predict both the structural responses and local stress field. In addition, the MSG theory is extended to consider the pointwise temperature loads by modifying the variational statement of the Helmholtz free energy. Instead of using coefficients of thermal expansions (CTEs), the plate and beam thermal stress resultants derived from the MSG plate and beam models are used to capture the thermal-induced behaviors in thin and slender textile composite structures. Moreover, the MSG theory is developed to consider the viscoelastic behaviors of textile composites based on the quasi-elastic approach. Furthermore, a meso-micro scale coupled model is proposed to study the initial failure of textile composites based on the MSG models which avoids assuming a specific failure criterion for yarns. The MSG plate model uses plate stress resultants to describe the initial failure strength that can capture the stress gradient along the thickness in the thin-ply textile composites. The above developments of MSG theory are validated using high-fidelity 3D finite element analysis (FEA) or experimental data. The results show that MSG achieves the same accuracy of 3D FEA with a significantly improved efficiency.</div><div> </div><div>Taking advantage of the advanced machine learning model, a new yarn failure criterion is constructed based on a deep neural network (DNN) model. A series of microscale failure analysis based on the MSG solid model is performed to provide the training data for the DNN model. The DNN-based failure criterion as well as other traditional failure criteria are used in the mesoscale initial failure analysis of a plain woven composite. The results show that the DNN yarn failure criterion gives a better accuracy than the traditional failure criteria. In addition, the trained model can be used to perform other computational expensive simulations such as predicting the failure envelopes and the progressive failure analysis.</div><div> </div><div>Multiple software packages (i.e., texgen4sc and MSC.Patran/Nastran-SwiftComp GUI) are developed to incorporate the above developments of the MSG models. These software tools can be freely access and download through cdmHUB.org, which provide practical tools to facilitate the design and analysis of textile composite materials and structures.</div>