Energetic materials encompass a wide range of chemical compounds all associated with a significant risk of fire and explosion. They include explosives, fireworks, pyrotechnics, powders, propellants and other unsteady chemicals. These materials store a high level of chemical energy and are able to release it rapidly without external contribution of oxygen or any other oxidizer. The behaviour of these materials in case of explosive detonations is relatively wellknown from empirical and practical points of view. However, fundamental scientific questions remain unanswered related to the mechanisms of heat release. The current understanding of these mechanisms lacks appropriate thermochemical characterisation. The aim of the study is the analysis of thermal and chemical characteristics of energetic materials under conditions that exclude detonations. Detonation is excluded in order to better isolate the thermal and chemical mechanisms involved in the burning process. The experimental work has been conducted using the FM Global Fire Propagation Apparatus (FPA) [ASTM E2058‐03]. One of the benefits of using this experimental apparatus rather than the Cone Calorimeter is that it allows controlling the feed of heat and oxidizer to the reaction zone. The material chosen to conduct experiments on is a ternary smoke powder based on a mixture of starch and lactose as fuel components and potassium nitrate as oxidizer. This product is currently used by fire brigades to assess smoke venting systems efficiency of buildings. The kinetics associated with the combustion of the material was assessed slow enough to allow measuring instruments to capture the thermal and chemical evolution during combustion reaction. Thermal analysis has first been carried out by means of DSC, TGA, DTA, MS and FTIR data in order to understand the decomposition of the material and its energetic evolution when undergoing heating. However, if the latter methods help defining the decomposing path of the material, they do not provide an integral view of its combustion behaviour, in particular, the emissions of toxics which are kinetic path dependent. Subsequently, combustion tests have been carried out using the FPA. Its ability to capture the evolution of gases emissions formed during the reaction has been proved. The influence of two configuration parameters on the combustion behaviour and on the gaseous emissions of the material has been investigated. The proportion fuel/oxidizer has been varied as well as the composition of the reacting atmosphere. Results shows that the quantity of oxidizer in the material affects the kinetics of the reactions taking place in the condense phase. Increasing the concentration of potassium nitrate in the mixture enhanced the reaction rate of the smouldering combustion. Higher quantity of volatiles is released which favoured the initiation of a diffusion flame regime in the gaseous phase, above the sample. While the kinetics of the condense phase is governed by the oxidizer concentration, experiments show that the flaming regime is influenced by the concentration of oxygen (O2) in the reacting atmosphere. A transition from diffusion to premixed flame is found when the concentration of O2 surrounding the sample is reduced below 18%. An analytical model has been used to explain the existence of a transition for a critical O2 concentration. Finally, thermal and combustion analyses have allowed to characterise the behaviour of the material under critical conditions, in terms of decomposition taking place in the condense phase but also potential toxic emissions that can be released. Toxicity, kinetics, temperature evolution do not provide a complete view of the combustion phenomenon. Beside these elements that characterise the behaviour of a material for given conditions as well as also the degree of fire hazard encountered, the energetic issue holds as an essential feature that cannot be neglected. The heat release rate (HRR) is a critical parameter that defines a fire. It does not constitute an intrinsic material property but it describes the energetic response of the couple formed by the material and its environment. Oxygen Consumption calorimetry (OC) and Carbon Dioxide Generation calorimetry (CDG) are widespread methods to calculate the HRR resulting from a combustion reaction. Apparatuses such as the FPA or the cone calorimeter have already proved their potential to qualify the burning behaviour of common fuels in addition to polymers when their data are combined with an adapted calorimetric procedure. The same approach has been applied to energetic materials. However, prior to using these techniques, it is fundamental to have identified their restrictions. These techniques provide approximate estimations of the HRR. Results are affected by the propagation of uncertainties. Several sources of uncertainties can be found. One can cite: 1. Uncertainties associated with the sample material; 2. Uncertainties associated with the test conditions; 3. Uncertainties associated with the measurements; 4. Uncertainties associated with calculation assumptions. If uncertainties cannot always be estimated, the three first sources cited have received attention in the past from the scientific community, alike the last one. The restrictions associated with the assumptions developed for using the OC and CDG principles have to be clarified. The limits of validity of the hypotheses have to be clearly defined. In particular, the present dissertation questions the relevance of the energy constants that have been specified for OC and CDG as well as their related uncertainties. One of the purposes of the research deals with the ability to estimate accurate error bars for the calculation of the HRR. Once uncertainties related to the calorimetric methods are assessed, a method adapted from the basic OC and CDG principles is introduced that allows estimating the HRR of energetic materials. The approach is based on considering the chemical decomposition of the burning compound and defining a fictitious molecule for which energy coefficients can be calculated. Nevertheless, it requires the material to be known. Finally, the question of the advantage brought by these techniques over others, in terms of accuracy, is discussed within the framework of unconventional products, such as energetic materials or compounds whose composition is ignored. The results from this work will contribute to the development of fireanalysis methodologies and validate their use with energetic materials.

The use of remote techniques to capture the geometrical characteristics of rock masses has seen increased use and development in recent years. Apart from the obvious improved Health and Safety aspects, remote techniques allow rapid collection of digital data that can be subsequently analysed to provide input parameters for a variety of geomechanical applications. Remote data capture is a new technique used to collect geotechnical data and little independent work has been done concerning the comparative limitations and benefits of photogrammetry and laser scanning. Photogrammetry and laser scanning produce three dimensional digital representations of a studied rock face which can then be mapped for geotechnical data using specialist software. Research conducted at Camborne School of Mines, University of Exeter has focussed on developing robust and flexible methodologies for remote data capture techniques, namely photogrammetry and laser scanning. Geotechnical characterisation for photogrammetry was tested using the CSIRO Sirovision software and laser scanning was used with SplitFX from Split Engineering. A comparative method of assessing the error between orientation measurements was developed based on calculating the pole vector difference between remotely captured and traditionally hand-mapped data. This allowed for testing of the benefits of the remote data capture systems and limitations whilst comparing them with conventional hand-mapping. The thesis also describes the results of detailed comparisons between hand-mapping, photogrammetric and laser scanned data collection for discontinuity orientation, roughness, discontinuity trace lengths and potential end-use applications. During fieldwork in Cornwall, Brighton Cliffs and northern France it was found that remote data capture techniques struggled to collect orientation data from intensely fractured rock masses where features are primarily represented as discontinuity traces. It was found that both photogrammetry and laser scanning produce orientation data comparable to traditionally mapped data, with an average pole vector difference less than 12° from data mapped from the Tremough Campus road cutting to the University of Exeter’s Cornwall Campus. Set analysis on 151 comparable data points yielded a maximum set pole vector difference of 9.8°, where the closest difference was 2.24°. Testing the accuracy of discontinuity trace orientations captured by photogrammetry using the pole vector difference methods indicate that planar derived orientations are more accurate, with an average difference of 16.67° compared to 37.72°. This thesis contains the reviews and analyses of photogrammetry and laser scanning for use in characterising natural and manmade rock slopes. Improved field and post-processing methodologies have been developed to aid the safe, efficient and suitable geotechnical characterisation of rock fracture networks. The continual development and use of remote mapping techniques, whilst supplementing their unique qualities with traditional mapping, have the capability to revolutionise rock mass mapping. Particular development needed is the implementation of ISRM guidelines to standardise photogrammetric and laser scanning fieldwork and post-processing data analysis.

With the emergence of the Internet of Things (IoT), wireless body area networks (WBANs) are becoming increasingly pervasive in everyday life. Most WBANs are currently working at the IEEE 802.15.4 Zigbee standard. However there are growing interests to investigate the performance of BANs operating at higher frequencies (e.g. millimetre-wave band), due to the advantages offered compared to those operating at lower microwave frequencies. This thesis aims to realise printed conductive traces on flexible substrates, targeted for high frequency wearable electronics applications. Specifically, investigations were performed in the areas pertaining to the surface modification of substrates and the electrical performance of printed interconnects. Firstly, a novel methodology was proposed to characterise the dielectric properties of a non-woven fabric (Tyvek) up to 20 GHz. This approach utilised electromagnetic (EM) simulation to improve the analytical equations based on transmission line structures, in order to improve the accuracy of the conductor loss values in the gigahertz range. To reduce the substrate roughness, an UV-curable insulator was used to form a planarisation layer on a non-porous substrate via inkjet printing. The results obtained demonstrated the importance of matching the surface energy of the substrate to the ink to minimise the ink de-wetting phenomenon, which was possible within the parameters of heating the platen. Furthermore, the substrate surface roughness was observed to affect the printed line width significantly, and a surface roughness factor was introduced in the equation of Smith et al. to predict the printed line width on a substrate with non-negligible surface roughness (Ra ≤ 1 μm). Silver ink de-wetting was observed when overprinting silver onto the UV-cured insulator, and studies were performed to investigate the conditions for achieving electrically conductive traces using commercial ink formulations, where the curing equipment may be non-optimal. In particular, different techniques were used to characterise the samples at different stages in order to evaluate the surface properties and printability, and to ascertain if measurable resistances could be predicted. Following the results obtained, it was demonstrated that measurable resistance could be obtained for samples cured under an ambient atmosphere, which was verified on Tyvek samples. Lastly, a methodology was proposed to model for the non-ideal characteristics of printed transmission lines to predict the high frequency electrical performance of those structures. The methodology was validated on transmission line structures of different lengths up to 30 GHz, where a good correlation was obtained between simulation and measurement results. Furthermore, the results obtained demonstrate the significance of the paste levelling effect on the extracted DC conductivity values, and the need for accurate DC conductivity values in the modelling of printed interconnects.

Die vorliegende Arbeit wurde im Rahmen des DFG Graduiertenkollegs 1703 „Ressourceneffizienz in Unternehmensnetzwerken – Methoden zur betrieblichen und überbetrieblichen Planung für die Nutzung erneuerbarer Rohstoffe“ durchgeführt. Es wurde der Einfluss verschiedener Prozessparameter auf die Morphologie der Holzkomponente von Holz-Kunststoff-Kompositen (Wood Plastic Composites – WPC) untersucht. Die Ergebnisse wurden bereits anderswo publiziert bzw. zur Publikation eingereicht (insgesamt vier Publikationen) und werden innerhalb individueller Kapitel der vorliegenden Arbeit wiedergegeben. WPC vereinen die Eigenschaften von Holz als Füllstoff mit den Eigenschaften von Polymeren als Matrixmaterial. Aktuelle Literatur und Forschungsarbeiten wurden gesichtet, um Möglichkeiten zu identifizieren, wie WPC zu einer effizienten Ressourcennutzung beitragen kann. Die Ergebnisse zeigen, dass eine Vielzahl von Abfall- und Nebenprodukten aus Holz- und Agrarwirtschaft zur Herstellung von WPC verwendet werden kann, z.B. Sägespäne, Reststoffe aus der Plattenproduktion und Schlämme aus der Faserstoffproduktion. Darüber hinaus können auch Kunststoff-Rezyklate und Biokunststoffe als Rohstoff dienen. Für die Eigenschaften von WPC spielt die Morphologie der Holzkomponente – Fasern oder Partikel – eine entscheidende Rolle. Während der Verarbeitung von WPC treten hohe Temperaturen und Scherkräfte auf, welche zur Zerkleinerung der Holzkomponente führen. Um die Zerkleinerung während der Verarbeitung analysieren zu können, wurde die Eignung der Partikel¬charakterisierung mittels dynamischer Bildanalyse zur Größenbestimmung von WPC-Füllstoffen geprüft. Dafür wurden Holzpartikel aus der Polymermatrix gelöst und ihre Morphologie vor und nach der Verarbeitung verglichen. Es zeigte sich, dass eine Auswertung bezüglich der längenbasierten Größenverteilung am besten geeignet ist, um Prozess-Effekte zu analysieren, da Partikel an beiden Enden der Größenverteilung gut abgebildet werden. Die Effekte von Prozessparametern wie Holzanteil, Beschickungsmethode, Vorwärmen des Holzes, Polymerviskosität, Rotor-/Schneckendrehzahl, Förderrate und Schneckenkonfiguration auf die Holzzerkleinerung wurden untersucht. Dazu wurden Fichtenholz-Partikel (Picea abies) entweder unter Verwendung eines Innenmischers oder eines Doppelschnecken-Extruders mit Polypropylen (PP) compoundiert. Zur Bestimmung des Einflusses der Polymerviskosität wurden verschiedene Sorten PP und schwachverzweigtes Polyethylen (HDPE) verwendet, welche sich in ihrem Schmelzflussindex (melt flow rate – MFR) unterscheiden. Nach dem Compoundieren betrug die Partikelgröße nur noch < 3 % der ursprünglichen Größe. Bei den PP-Kompositen nahm die Partikelzerkleinerung sowohl im Innenmischer als auch im Extruder mit zunehmendem Holzanteil zu. Auch eine zunehmende Anzahl an Knetelementen im Schneckenprofil führte zu einer stärkeren Partikelzerstörung. Bei den HDPE-Kompositen war der Einfluss des Holzanteils nur gering. Wurden die Holzpartikel und das Polymer dem Prozess gleichzeitig zugeführt, war die Partikelzerstörung intensiver als wenn die Partikel dem bereits geschmolzenen Polymer zugegeben wurden. Auch ein Vorwärmen der Partikel führte zu einer stärkeren Zerkleinerung. Die Zerkleinerung konnte unter Verwendung eines Matrixpolymers mit hohem MFR reduziert werden. Zum einen variierte der Einfluss der Förderrate mit der Schneckendrehzahl, zum anderen variierte der Einfluss von Förderrate und Schneckendrehzahl auch mit dem Holzanteil. Da die Bedingungen des Compoundierprozesses im Labormaßstab üblicherweise nicht mit Bedingungen im Industriemaßstab vergleichbar sind, wurden die Prozessparameter an einem Labor-Extruder so gewählt, dass sie industrielle Bedingungen imitieren. Die Einkürzung von Kiefernholzfasern (Pinus radiata) wurde mit der Einkürzung von Glasfasern verglichen, da diese ein Standardmaterial in der industriellen Kompositfertigung darstellen. Mittels sogenannter „Dead-stop“-Versuche und Probennahme entlang der Extruderschnecken wurde der Einfluss von Schneckenkonfiguration, Schneckendrehzahl und Förderrate analysiert. Prozesseinstellungen, die einen geringeren Anteil an spezifischer mechanischer Energie ins Material eintrugen, sowie eine schonende Schneckenkonfiguration verzögerten die Fasereinkürzung entlang der Extruderschnecken. Für eingangs längere Glasfasern war dieser Effekt ausgeprägter als für eingangs kürzere Holzfasern. Die Faserlänge im Endprodukt zeigte jedoch keine Unterschiede bezüglich der Prozesseinstellungen. Glasfasern zeigten deutlichere Unterschiede in der Faserlänge aufgrund der Schneckenkonfiguration als Holzfasern. Diese spiegelten sich auch in den mechanischen Eigenschaften wieder: ein aggressiveres Schneckenprofil resultierte in geringeren Festigkeiten bei den Glasfaser-Kompositen, jedoch nicht bei den Holzfaser-Kompositen.

Freeze-drying of protein pharmaceuticals is a procedure frequently used to obtain stability of the active pharmaceutical ingredientduring distribution and storage. It can be performed in pre-filled syringes, with a lubricous coating of silicone on the inside, to enable the piston moving. The coating changes the environment potentially affecting the features of the freeze-dried cake since the wetting behavior and adhesion to the inner wall is affected.This project aimed to investigate the effect of the siliconization of the cakes. Three different formulations were freeze-dried in nonsiliconized (NS) and siliconized vials using different siliconization protocols. Analysis was done using differential scanning calorimetry (DSC), thermal gravimetric analysis (TGA),scanning electron microscopy (SEM), X-ray photoelectron spectroscopy (XPS) and an embedding method, intended to give information about the cake’s shrinkage, cracking and pore-structure. The water content in the bottom of the cakes was consistently higher than in the top, a difference decreasing over time. Increased surface hydrophobicity lead to increased shrinkage of the cake’s volume and a decrease in fogging. The bottom of the protein cake in the vial siliconized with a commercial silicone emulsion consisted of pores with regularly equal pore size and thick pore walls, a structure not seen in any other cake. All cakes in the silicone emulsion siliconized vials had lower water content than the cakes in the vials using the other siliconization method. The XPS-analysis showed that the cakes in the emulsion siliconized vials contained silicon, indicating an excess of silicone when siliconizing and/or an unstable coating. / NextBioForm

<p>In recent decades there has been great interest to produce novel bio-based composites to reduce carbon footprint without sacrificing the necessities that society demands. To achieve a more sustainable future, research in cellulose biopolymers has risen to the forefront. Impressive mechanical, thermal and optical properties along with its abundant biomass has made nanocellulose (NC) the subject of intense research in the area of electronics, drug delivery, sensors, selective filters, and structural materials, to name a few. The practical utility of any cellulose-based materials requires a more complete understanding of how the fundamental structure affects final performance. This thesis examines several avenues to obtain novel materials by considering processing parameters and preparation methods for working with raw nanocellulose materials, and mechanochemical approaches for surface grafting to obtain modified CNs with improved dispersion in organic media. Lastly, the synergy between the two studies and its impact on advanced materials and nanocomposites is discussed.</p> <p>The low cost and wide availability of cellulose nanofibers (CNF), a refined form of cellulose microfibrils, make these an ideal starting material for our studies. However, the aggregated states of freeze-dried CNFs hinder its use as an additive for reinforcing polymer blends or functional films. The use of <i>tert</i>-butyl alcohol (TBA) as a stabilizer in pharmaceutical drugs has been well studied for its effectiveness in facilitating redissolution and extending product shelf life. Lyophilization of aqueous CNF slurries treated with various amounts of TBA produced a more porous material that could be redispersed with superior colloidal stability relative to untreated freeze-dried CNFs. Furthermore, CNFs lyophilized from aqueous TBA mixtures could be subjected to mild mechanochemical reactions (horizontal ball milling) to produce esterified nanofibers with high degrees of substitution (DS) and good dispersibility profiles in organic solvents. This solventless technique allowed for a variety of carboxylic acids to be grafted onto CNF surfaces. Finally, investigations of new materials with technological utility have been explored using networks of CNFs modified with oleic acid. These can be cast into superhydrophobic (SHP) films having a hierarchical structure characteristic of a self-similar material, with a wettability comparable to that of the lotus leaf. The SHP surface can also be regenerated after surface fouling or physical damage. </p>

This essay is a narratological character study of Loren. D Estleman’s novel SHERLOCK HOLMES VS DRACULA ​or the Adventure of the Sanguinary Count.​ The focus of this essay is how Sherlock and Dracula are characterised through Genette’s and Bal’s notions of focalization and description and how, through the additional incorporation of the concept of subtext, it unveils a dichotomy between the two literary figures. By further putting that relationship into historical context, it uncovers a symbolism which reflects imperial influence from the perceived decline of Britain as an empire, where Sherlock comes to symbolise England itself and Dracula an invading ‘other’. This suggests the existence of a covert reason for bringing these two famous (or infamous) characters together in a contemporary rendezvous novel.

Le Nitrure de Gallium est devenu un matériau incontournable pour le développement de dispositifs semi-conducteurs aux performances très supérieures aux composants silicium. L'immense potentiel du dispositif HEMT AlGaN / GaN provient du gaz d'électrons à haute densité et à forte mobilité formé au niveau de son hétéro-structure. Cependant, le fonctionnement sous champ électrique, température et conditions de stress élevés rend le dispositif vulnérable aux problèmes de fiabilité qui limitent son efficacité et sa durée de vie. Les pièges présents dans la structure, qui limitent la densité porteurs du canal et pénalisent la réponse du dispositif, constituent le facteur majeur déterminant plusieurs effets électriques parasites et la fiabilité du dispositif. L’industrie du GaN est confrontée à la nécessité de disposer de dispositifs de haute fiabilité si bien qu’il est nécessaire de faire des progrès dans l’analyse de l’impact des pièges pour en déduire des solutions technologiques permettant leur inhibition.La motivation de ce travail est d’identifier les signatures électriques associées à l’activité de différents pièges ainsi que leurs conséquences sur les performances et la fiabilité des HEMT GaN grâce à une étude dédiée des dispositifs de la technologie GH-25 conçue pour des applications RF de puissance fonctionnant jusqu’à 20 GHz. L’étude utilise des simulations physiques TCAD. Une analyse détaillée des effets indépendants et interdépendants est réalisée afin d'identifier l'impact relatif des pièges pour des études de cas où les caractéristiques électriques présentent des écarts importants par rapport à la réponse idéale du dispositif.La méthodologie utilisée pour développer un modèle TCAD représentatif et dérivé de la physique interne est décrite en accordant une attention particulière au courant de fuite de grille qui reflète l'influence de processus physiques fondamentaux ainsi que les effets parasites couramment rencontrés dans les dispositifs GaN. Les simulations ciblées établissent un lien entre l'observation d'un problème de fiabilité et son origine sous-jacente dans les phénomènes de piégeage.L’établissement d’associations entre la localisation spatiale des pièges et les dégradations qu’ils pourraient provoquer est un objectif important de cette thèse.Plusieurs stratégies de simulation sont présentées, permettant d’explorer le comportement des pièges en régime permanent et en régime transitoire et donnant une perception détaillée de la manière dont les paramètres des pièges affectent les caractéristiques opérationnelles. Des approches pour distinguer les interactions de pièges différents sont également décrites. L’étude centrale de cette thèse est un phénomène de courant de fuite parasite complexe, identifié dans le procédé GH 25comme conséquence du vieillissement accéléré. Connu sous le nom de «belly-shape», il représente un exemple intéressant de la façon dont les stratégies développées peuvent être appliquées pour discerner la causalité, l'impact et l'évolution des pièges responsables du phénomène. Afin d'approfondir l'analyse des modes de piégeage, nous avons procédé à des tests de vieillissement accéléré et des caractérisations électro-optiques afin de modifier la dynamique générale du mécanisme de piégeage et d'observer la modulation du mécanisme du piégeage sur la réponse du dispositif. / Gallium Nitride has emerged as a terrific contender to lead the future of the semiconductor industry beyond the performance limits of silicon.The immense potential of the AlGaN/GaN HEMT device is derived from the high density, high mobility electron gas formed at its hetero-structure. However, frequent subjection to high electric field, temperature and stress conditions makes the device vulnerable to reliability issues that restrict its efficiency and life time. A dominant contributor to several parasitic and reliability issues are traps present within the semiconductor structure which restrict the channel density and aggravate the device static and dynamic response. As the GaN industry addresses an increasing demand for superior devices, reliability analysis is of critical importance. There is a necessity to enable advancements in trap inhibition which would allow the realization of stronger, efficient devices.The motivation of this work is to recognize distinct ways in which various traps affect the performance and reliability metrics of GaN 0.25 µm HEMTs through a study of devices of the GH-25 process optimized for high power applications up to 20 GHz. The investigation employs physical TCAD simulations to provide insight and perspective to electrical and optical characterizations. Detailed analysis into independent and interrelated effects is performed to identify the relative impact of traps in circumstances presenting notable deviations from the ideal device response.The methodology to develop a representative TCAD model derived closely from internal physics is described with special focus on the sensitive gate leakage characteristic which reflects the influence of fundamental physical processes as well as parasitic effects commonly encountered in GaN HEMTs. Targeted simulations provide a pivotal link between the observation of a reliability issue and its underlying origin in trapping phenomena. Establishing associations between the spatial location of traps and the degradations they could trigger is an important objective of this thesis.Several simulation strategies that explore trapping behavior in various steady state and transient environments are discussed which allow detailed perception into the manner and extent to which trap attributes affect operational considerations. Approaches to distinguish disparate trap interactions are also described. The central case study in this thesis is an abstruse parasitic leakage phenomenon, identified in the GH 25 process as a consequence of aging stress. Referred to as the “belly shape”, it presents an interesting example of how the developed strategies can be applied to discern the causality, impact and evolution of the responsible traps. In order to take a deeper look into trapping modes, further aging and LASER characterizations are performed to alter the general occupational dynamics and observe the modulation of trap control over device response.

M.A.--University of the Witwatersrand, Faculty of Humanities, Film and Television / Scholarly discourses on documentary film have focused on the debate between documentary’s claims of ‘objectivity’ and ‘truthfulness’ versus the reality of its subjective ontology. At the turn of the 21st century, there seems to be appreciation of the constructiveness of documentary film. This development is taking place at the backdrop of emergence of more subjective documentary films produced by a new crop of filmmakers who do not shy away from exposing their subjective production thoughts and processes, contrary to earlier documentary filmmakers. This renewed interest is interesting and points to something that calls for an investigation in order to understand fundamental reasons behind it. In this report, I investigate the relationship between this development and the concept of ‘Creative Imagination’ normally associated with fiction film. Particularly, the paper investigates why ‘Creative Imagination’ may be understood to deploy aspects of realism style which manipulates time, space, character, and characterisation, in the production and analysis of documentary films. Through a production of a documentary film The Zulu Mask, this report hypothesises that documentary just like fiction film utilises the logic of creative imagination of the mind and aspects of realism style’ to mimic the real. Documentary and fiction, I argue are thus the products of the same thought process and desire.

xv Abstract The aim of this thesis is to investigate the accurate stabilization energy and binding free energy in various non-covalent complexes spanned from small organic molecules to biomolecules. Non-covalent interactions such as H-bonds, π...π stacking and halogen bonds are mainly responsible for understanding of most biological processes, such as small molecule interactions with surface, protein-ligand binding in the cell machinery, etc. In the thesis, different non-covalent complexes such as graphene…electron donor- acceptor complexes, DNA base pair interaction with silica surface, etc, were investigated. The reference stabilization energies were calculated at ab initio level, e.g., CCSD(T)/CBS method wherever possible. On the other hand, more approximated scaled MP2 method (MP2.5/CBS/6-31G*(0.25)) is taken as reference instead of CCSD(T)/CBS due to the size of the complexes. Further, the DFT and MM energies were also tested towards the reference one. The knowledge of non- covalent interaction is required for rationalizing of any association processes in nature which requires accurate description of the free energy change. The state-of- the-art molecular dynamics simulation in full atomic scale and biased metadynamics free energy method is used for binding free energy calculations. The well tempered...