Relevant bibliographies by topics / Molecular materials / Dissertations / Theses
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Dissertations / Theses on the topic 'Molecular materials'

Author: Grafiati
Published: 4 June 2021
Last updated: 9 November 2024

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1

Souto, Salom Manuel. "Multifunctional Materials based on TTFPTM dyads: towards new Molecular Switches, Conductors and Rectifiers." Doctoral thesis, Universitat Autònoma de Barcelona, 2016. http://hdl.handle.net/10803/393986.

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Esta Tesis está centrada en el diseño, síntesis y caracterización de nuevos materiales moleculares multifuncionales basados en sistemas Dador-Aceptor (D-A) formados por la unidad dadora de electrones tetratiafulvaleno (TTF) enlazada a la unidad aceptora de electrones el radical policlorotrifenilmetilo (PTM) mediante diferentes puentes -conjugados. Estos compuestos pueden exhibir propiedades físicas muy interesantes como biestabilidad o propiedades ópticas no lineales en solución, conductividad en estado sólido o rectificación cuando son anclados en superficies. Por tanto, estos sistemas podrí
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2

Villabona, Pedemonte Marc. "Photofunctional processes and materials based on molecular switches." Doctoral thesis, Universitat Autònoma de Barcelona, 2021. http://hdl.handle.net/10803/673837.

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Els interruptors moleculars han estat un camp de recerca important en els últims anys degut a la seva capacitat per interconvertir-se entre múltiples estats al estar exposats a un estímul (escriptura) i al fet de modificar les seves propietats després del canvi (lectura). Els interruptors moleculars que interaccionen amb llum per canviar d’estat o bé que modifiquen les seves propietats òptiques són d’especial interès ja que la llum permet un alt control espai temporal de forma no invasiva i la seva detecció té una alta sensibilitat. Per aquest motiu, durant aquesta tesis s’han desenvolupat múl
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3

Qian, Wenjie. "Preparation and processing of molecular materials with optoelectronic properties." Doctoral thesis, Universitat Autònoma de Barcelona, 2018. http://hdl.handle.net/10803/664220.

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Materiales orgánicos basados en moléculas pequeñas con propiedades optoelectrónicas son particularmente atractivos en los campos de celdas solares orgánicas y en el campo de la electrónica molecular. Porfirinas y curcuminoides (CCMoids) son moléculas que suscitan interés, siendo buenas candidatas en los campos mencionados, debido a que presentan estructuras químicas modificables y excelentes propiedades electrónicas. En esta tesis, se han estudiado la preparación y diseño de moléculas pertenecientes a las dos familias aquí indicadas, la capacidad de autoensamblaje de dichas moléculas conjuntam
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4

Saraf, Sanjeev R. "Molecular characterization of energetic materials." Texas A&M University, 2003. http://hdl.handle.net/1969.1/331.

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Assessing hazards due to energetic or reactive chemicals is a challenging and complicated task and has received considerable attention from industry and regulatory bodies. Thermal analysis techniques, such as Differential Scanning Calorimeter (DSC), are commonly employed to evaluate reactivity hazards. A simple classification based on energy of reaction (-H), a thermodynamic parameter, and onset temperature (To), a kinetic parameter, is proposed with the aim of recognizing more hazardous compositions. The utility of other DSC parameters in predicting explosive properties is discussed. Calori
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5

Miller, Paul Francis. "Luminescence studies of molecular materials." Thesis, Imperial College London, 2000. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.342250.

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6

Aricó, Fabio. "New architectures for molecular materials." Thesis, University of Reading, 2002. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.252257.

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7

Allan, Margaret Lucy. "Magnetic interactions in molecular materials." Thesis, University of Cambridge, 1991. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.387026.

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8

Staniland, Sarah S. "Sulphur-rich molecular magnetic materials." Thesis, University of Edinburgh, 2005. http://hdl.handle.net/1842/12990.

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The work within this thesis is concerned with several different magnetic systems all involving materials that are rich in sulphur and are thus predicted to have strong magnetic coupling through these sulphur atoms. Firstly, a range of molecular salt materials of [dithiazolyl]<sub>x</sub>[M(dithiolene)<sub>2</sub>] were synthesised and their magnetic behaviour analysed. Dithiolene complex salts of [BDTA]<sup>+</sup> [2]-[6] were found to have a mainly mixed anion-cation stacked structural motif and show a number of interesting magnetic properties, such as an almost perfect one dimensional antif
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9

Branton, Philip Michael. "Molecular design of inorganic materials." Thesis, University of Surrey, 1998. http://epubs.surrey.ac.uk/844618/.

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Work on modelling compounds possessing die tetraaza[14]annulene (TAA) fragment is described. Modelling studies have been conducted to investigate both structural and electronic properties, of both single molecules and extended arrays of these compounds. The structural aspects have been investigated using molecular mechanics and crystallographic database investigations. Molecules based on the tetraaza[14] annulene structure have been found to adopt one of four conformations. The geometries of these conformations are planar, saddle-shaped, slightly twisted, and dome-shaped. The complexed metal c
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10

Warrell, Rachel Marie. "Synthetic and Conformational Studies in Molecular Encapsulation with a Twisted Molecular Basket Complexing Organophosphorus Molecules and Fentanyl Analogues." The Ohio State University, 2017. http://rave.ohiolink.edu/etdc/view?acc_num=osu1502899516087168.

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11

Vela, Llausí Sergi. "Computational Modeling of Molecular Magnetic Materials." Doctoral thesis, Universitat de Barcelona, 2014. http://hdl.handle.net/10803/285357.

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Molecular materials have raised much interest in the last decades in the quest for new multifunctional devices. Among the multiple properties that those materials may present, one of the most typical is magnetism, which arises from the presence of unpaired electrons in the molecules that constitute the three-dimensional crystal. Magnetism has a macroscopic observable, the magnetic susceptibility (Ji), which is usually rationalized in terms of a set of JAB magnetic interactions between pairs of molecules. However, any experimental technique allows for such direct correspondence and, thus, the e
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12

Kleisath, Elizabeth. "Thiatriazines: Building Blocks Towards Molecular Materials." Thesis, Université d'Ottawa / University of Ottawa, 2016. http://hdl.handle.net/10393/35571.

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Post-functionalization of 3,5-bis(2-pyridyl)-4-hydro-1,2,4,6-thiatriazine (Py2TTAH) and its synthetic precursors have been explored through alkylation, arylation, and coordination. While alkylation was initially pursued at the central nitrogen atom of Py2TTAH, functionalization instead occurred on the sulfur atom. Consequently, the proclivity of the sulfur towards alkylation and arylation was studied. Neutral 3,5-bis(2-pyridyl)-S-methyl-1,2,4,6-thiatriazine (S-Me-Py2TTA) and 3,5-bis(2-pyridyl)-S-ethyl-1,2,4,6-thiatriazine were achieved via either anionic or cationic intermediates, and all isol
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13

McFadden, Peter Daniel, and Peter Daniel McFadden. "Molecular Engineering of Specialty Thermoset Materials." Diss., The University of Arizona, 2017. http://hdl.handle.net/10150/626330.

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This work seeks to lay the foundation for improved art conservation epoxies by addressing two of the problems which currently limit their use. The first problem with current conservation epoxies is the difficulty of removal post-cure. This can be solved by synthesizing epoxies with thermally re-workable Diels-Alder weak links. The second problem relates to difficulty in identifying epoxy joints in reconstructed artifacts and can be solved by incorporating fluorescent monomers within the epoxy network. The challenge in both of these projects is to ensure that the modified epoxies are still suit
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14

Wang, Yanhua. "Theoretical Design of Molecular Photonic Materials." Doctoral thesis, Stockholm: Bioteknologi, Kungliga Tekniska högskolan, 2007. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-4333.

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15

Song, Xiuneng. "Theoretical Characterization of Functional Molecular Materials." Doctoral thesis, KTH, Teoretisk kemi och biologi, 2012. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-94540.

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Nowadays, material, energy and information technologies are three pillar industries. The materials that have close relation with our life have also been the foundation for the development of energy and information technologies. As the new member of the material family, functional molecular materials have become increasingly important for many applications, for which the design and characterization by the theoretical modeling have played the vital role. In this thesis, three different categories of functional molecular materials, the endohedral fullerenes, the fullerene derivatives and the self
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16

Samuels, Alexander James. "Molecular doping of graphene based materials." Thesis, University of Surrey, 2013. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.600033.

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Carbon is one of the most versatile materials available to man, for hundreds of years the 3D forms of carbon (diamond and graphite) have been exploited for their electrical and physical properties, however only in recent decades have the OD (fullerenes), 1D (nanotubes) and 2D (graphene) forms of carbon been available to study and use for new technologies. The experimental realisation of single layer (SLG) and few layer (FLG) graphene has led to an explosion of interest in the properties and capabilities of this material. Although single layer graphene had been considered theoretically a number
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17

Davies, Hazel M. "Synthesis and characterisation of molecular materials." Thesis, University of Bath, 2008. https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.501495.

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Chapter 1 contains a brief background into subjects such as Robin-Day classes, binary code, logic gates and electrochemistry in order to aid understanding of the rest of the chapter. The unique paradigm of Molecular Quantum Cellular Automata (MQCA) is presented along with the advantages it offers to traditional silicon based electronics. A summary of the existing modelled and synthesised MQCA systems is included along with an explanation of the characteristics required for materials to be suitable for MQCA. The subject of chapter 2 is cyclopentadiene cobalt cyclobutadiene complexes for the app
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18

Wang, Zheng. "Molecular sieve films and zoned materials." Licentiate thesis, Luleå tekniska universitet, 2003. http://urn.kb.se/resolve?urn=urn:nbn:se:ltu:diva-26089.

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Molecular sieve films and colloidal particles may have great potential for further utilization in novel technological sophisticated applications such as structured catalysts, sensors and membranes. The work presented in this thesis concerns the synthesis molecular sieve films and the crystallization of zoned MFI materials for novel catalyst and sensor applications. The seeding method developed at the division has been modified for the preparation of MFI and FAU type films on a variety of steel substrates ranging from ordinary carbon steel to highly corrosion resistant stainless steel. The film
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19

Yani, Yin. "Molecular dynamics simulation of nanocomposite materials." [Ames, Iowa : Iowa State University], 2009.

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20

Soprani, Lorenzo <1994&gt. "Molecular modelling of organic functional materials." Doctoral thesis, Alma Mater Studiorum - Università di Bologna, 2022. http://amsdottorato.unibo.it/10361/1/PhD_Thesis_Soprani.pdf.

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The investigation of the mechanisms lying behind the (photo-)chemical processes is fundamental to address and improve the design of new organic functional materials. In many cases, dynamics simulations represent the only tool to capture the system properties emerging from complex interactions between many molecules. Despite the outstanding progresses in calculation power, the only way to carry out such computational studies is to introduce several approximations with respect to a fully quantum mechanical (QM) description. This thesis presents an approach that combines QM calculations with a
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21

Li, Na. "Aluminum intercalation behaviours of Molecular Materials." Electronic Thesis or Diss., Sorbonne université, 2024. https://accesdistant.sorbonne-universite.fr/login?url=https://theses-intra.sorbonne-universite.fr/2024SORUS222.pdf.

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Le premier chapitre introduit le concept et les caractéristiques fondamentales des matériaux moléculaires. Il met en évidence leurs vastes applications et les avantages qu'ils offrent dans les dispositifs électrochimiques, ainsi qu'un aperçu de leur développement dans ce domaine. Ensuite, les matériaux moléculaires sont classés de trois manières distinctes selon différents critères. Les sous-catégories de chaque classification sont systématiquement expliquées, mettant en lumière différents aspects des matériaux moléculaires selon la méthode de classification.À partir des batteries à ions multi
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22

Alaparthi, Madhubabu. "Molecular Recognition Involving Anthraquinone Derivatives and Molecular Clips." Thesis, University of South Dakota, 2017. http://pqdtopen.proquest.com/#viewpdf?dispub=10285748.

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<p> In the past, we have demonstrated that 1,8-anthraquinone-18-crown-5 (1) and its heterocyclic derivatives act as luminescent hosts for a variety of cations of environmental and clinical concern. We report here a series of heteroatom-substituted macrocycles containing an anthraquinone moiety as a fluorescent signaling unit and a cyclic polyheteroether chain as the receptor. Sulfur, selenium, and tellurium derivatives of 1,8-anthraquinone-18-crown-5 (<b>1</b>) were synthesized by reacting sodium sulfide (Na<sub>2</sub>S), sodium selenide (Na<sub>2</sub>Se) and sodium telluride (Na<sub>2</sub>
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23

Patti, Alessandro. "Molecular Modeling of Self-Assembling Hybrid Materials." Doctoral thesis, Universitat Rovira i Virgili, 2007. http://hdl.handle.net/10803/8551.

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Los surfactantes son moléculas anfifílicas, con una cabeza solvofílica y una cola solvofóbica. Cuando la concentración de surfactante en solución es suficientemente alta, las moléculas se agregan entre ellas para proteger las partes solvofóbicas del contacto con el medio. Tales agregados pueden tener forma y tamaño muy diferentes, dependiendo del surfactante y de las condiciones del sistema. La auto-organización de los surfactantes (self-assembly), debida a un compromiso energético y entrópico de su estructura molecular, es la clave que permite observar cristales líquidos muy ordenados. En pre
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24

Zhang, Qiong. "Molecular Dynamics Simulations of Biomimetic Carbohydrate Materials." Doctoral thesis, KTH, Teoretisk kemi och biologi, 2011. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-33439.

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The present thesis honors contemporary molecular dynamics simulation methodologies which provide powerful means to predict data, interpret observations and widen our understanding of the dynamics, structures and interactions of carbohydrate systems. With this as starting point my thesis work embarked on several cutting edge problems summarized as follows. In my first work the thermal response in crystal cellulose Iβ was studied with special emphasis on the temperature dependence of the crystal unit cell parameters and the organization of the hydrogen bonding network. The favorable comparison w
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25

Clarke, Adrian M. "Approaches to molecular imprinting using inorganic materials." Thesis, University of York, 1998. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.298375.

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26

Shepherd, Justin Thomas. "Characterisation of molecular materials for electronic devices." Thesis, University of Abertay Dundee, 1998. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.242116.

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27

Murphy, Vincent John. "Synthesis and characterisation of organometallic molecular materials." Thesis, University of Oxford, 1993. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.357440.

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28

Yutronkie, Nathan. "Designing Molecular Materials Through Thiazyl-Based Radicals." Thesis, Université d'Ottawa / University of Ottawa, 2020. http://hdl.handle.net/10393/41202.

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Neutral molecular radicals have received increasing attention as building blocks for functional molecular materials owing to their intrinsic conductive and magnetic properties. However, for these systems to be technologically viable, the molecular framework must be capable of stabilizing the unpaired electron, but also enable a degree of control and modulation of the desired properties. To achieve these goals, the design of the radical template requires consideration of the intrinsic effects on the electronic structure and those from a supramolecular perspective. In that regard, thiazyl radica
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29

Kaszub, Wawrzyniec. "Photo-induced phase transitions in molecular materials." Rennes 1, 2012. http://www.theses.fr/2012REN1S030.

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The main purpose of this Ph. D. Thesis is to study the photo-induced transformations by a laser pulse in molecular materials. The results have been obtained thanks the use of pump-probe optical techniques. This required innovative experimental developments, including first attempts with a single shot technique. In the spincrosover family of molecular materials, in which light may induce the switching from a non magnetic to a magnetic state, for the first time we followed the transformation dynamics over ten decades in time scale, from 100 femtoseconds to a millisecond. It reveals that the proc
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30

Yu, Shu W. "Ionic and molecular diffusion in cementitious materials." Thesis, Aston University, 1990. http://publications.aston.ac.uk/14273/.

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The work described in this thesis is an attempt to provide improved understanding of the effects of several factors affecting diffusion in hydrated cement pastes and to aid the prediction of ionic diffusion processes in cement-based materials. Effect of pore structure on diffusion was examined by means of comparative diffusion studies of quaternary ammonium ions with different ionic radii. Diffusivities of these ions in hydrated pastes of ordinary portland cement with or without addition of fly ash were determined by a quasi-steady state technique. The restriction of the pore geometry on diffu
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31

Önal, Emel. "Molecular magnetic materials based on porphyrin macrocyles." Thesis, Lyon 1, 2014. http://www.theses.fr/2014LYO10103/document.

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La construction de nouvelles architectures d'aimant moléculaire basé sur l'approche métal-radical repose sur la conception de nouvelles molécules radicalaires. Dans cette optique, notre stratégie s'est concentrée sur la synthèse de porphyrins incorporant des composés radicaux libres. En effet, les porphyrines sont des composés π conjugués qui devraient favoriser la délocalisation de spin et la transmission des interactions magnétiques sur l'entier macrocycle et de plus sur l'ensemble du composé obtenu. A cause de leur excellente stabilité dans une grande diversité d'environnements chimiques et
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32

Kulisic, Niksa. "Heteroacenes as potential materials for molecular electronics." Doctoral thesis, Università degli studi di Trieste, 2010. http://hdl.handle.net/10077/3609.

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2008/2009<br>In this thesis, different strategies for obtaining azaacenes suitable for solution-based processing techniques have been investigated and developed. The first synthetic approach involved the condensation of commercially available compounds which include the diamines 2,3-diaminobenzene, 2,3-diaminonaphtalene and 2,3-diaminophenazine and the bromoanilic acid and embelin. This synthetic route yielded a series of dihydroazaacenes with 5 and 7 fused aromatic rings. The low overall solubility of this azaacenes did not permit an extensive characterization of the compounds.
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33

Kuczynski, Andrzej Piotr. "Zwitterionic materials for photonic applications." Thesis, Cranfield University, 1992. http://dspace.lib.cranfield.ac.uk/handle/1826/10405.

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A series of zwitterionic materials of general formula R-D*-CH=C(CN)- CÖH4-C(CN)2', where D* is a pyridirium or quinolinium acceptor and R is a hydrophobic alkyl chain or an aryl group, were deposited using the Langmuir- Blodgett (LB) technique and their photochromic and nonlinear optical properties characterised. The materials are highly solvatochromic, exhibiting a broad photochromic charge transfer band in the visible region which bleaches when irradiated. LB films of the zwitterions, Z-ß-(1-hexadecyl-4-pyridinium)-a-cyano-4- styryldicyanomethanide (CMH33-P3CNQ) and the quinolinium analogue,
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Al-Ahmadi, Abdullah. "Structural analysis of humic materials." Thesis, Aston University, 1986. http://publications.aston.ac.uk/14509/.

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35

Patel, Harish M. "Biomimetic templating in materials chemistry." Thesis, University of Bath, 1998. https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.390225.

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36

Palaiokostas-Avramidis, Michail. "Molecular dynamics simulations of small molecule permeation through lipid membranes." Thesis, Queen Mary, University of London, 2017. http://qmro.qmul.ac.uk/xmlui/handle/123456789/31859.

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Passive permeation through biological membranes is an important mechanism for transporting molecules and regulating the cellular content. Studying and understanding passive permeation is also extremely relevant to many industrial applications, including drug design and nanotechnology. In vivo membranes typically consist of mixtures of lamellar and nonlamellar lipids. Lamellar lipids are characterised by their tendency to form lamellar bilayer phases, which are predominant in biology. Nonlamellar lipids, when isolated, instead form non-bilayer structures such as inverse hexagonal phases. While
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37

Appleyard, Susan. "Organic materials for electroluminescent devices." Thesis, University of Nottingham, 1998. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.243407.

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38

Li, Ru-Zhen. "Molecular dynamic simulations of biointerfaces." Thesis, Queen Mary, University of London, 2009. http://qmro.qmul.ac.uk/xmlui/handle/123456789/557.

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Biointerfaces bridge across inorganic and biological substances within a watercontaining environment. It is related to health care, environmental engineering and bioenergy generation. However, there is a lack of fundamental understanding of bonding and stability of biointerfaces, due to limited capabilities of experimental techniques. The research project employs molecular dynamics (MD) as the basic methodology to study selected biointerfaces, involving five carbon surfaces (amorphous carbon surface, basal graphite surface, basal graphite surface doped with hydrogen and hydroxyl groups, basal
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39

Magaña, Rodríguez José Rodrigo. "Molecular Self-Assembly for the preparation of novel nanostructured materials." Doctoral thesis, Universitat de Barcelona, 2017. http://hdl.handle.net/10803/400826.

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In this thesis, the phase behavior in water of a technical grade diglycerol-based surfactant (C41V) and a group of dyes (Quinaldine Red, Pyronin Y, N-Alkylthiacarbocyanines, Oxacarbocyanines, Pinacyanol and Alcian Blue) was studied. Several experimental techniques such as polarized optical microscopy, small and wide X-ray scattering, dynamic light scattering, UV-Vis and NMR spectroscopy, were used to characterize the different phases and get insight into the molecular self- assembly behavior. The phase diagram of the water/C41V system is characterized by a wide region at temperatures lower
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Mileeva, Zhanna. "Production and characterisation of molecular hydrogen storage materials." Thesis, University of Salford, 2011. http://usir.salford.ac.uk/26818/.

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The subject of the present work is the characterization of potential materials for molecular hydrogen storage with a stress on the use of Small Angle Neutron Scattering (SANS). This research is dedicated mainly to a study of the porous structure of activated carbon. Employment of the contrast matching technique together with SANS led to an understanding of the process of pore filling resulting from an increase of partial pressure of contrast matching liquid (deuterated toluene). The Author has designed a special Al alloy sample cell for the variable vapour pressure SANS experiments. The access
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Miao, Ling. "Molecular simulations of Pd based hydrogen sensing materials." [Tampa, Fla] : University of South Florida, 2006. http://purl.fcla.edu/usf/dc/et/SFE0001773.

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42

Gao, Bin. "First Principles Studies of Carbon Based Molecular Materials." Doctoral thesis, Stockholm : Bioteknologi, Biotechnology, Kungliga Tekniska högskolan, 2008. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-4724.

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43

Simpson, W. Mark. "Solid state NMR studies of molecular crystalline materials." Thesis, University of Oxford, 1997. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.362006.

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44

Lintuvuori, Juho Sakari. "Towards improved simulations of self-organising molecular materials." Thesis, Durham University, 2009. http://etheses.dur.ac.uk/56/.

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Computer simulations can be used in parallel with experimental techniques to gain valuable insights into physical systems, test theoretical models or predict new be- haviour of molecular materials. Long time and large length scales, in combination with problems of phase space sampling, present a grand challenge for simulations of self-organising molecular materials. In the work presented in this thesis, the aim has been to develop and apply new or recent simulation models and methods to address these issues, with the aim of producing improved simulations of molecular materials. A new anisotrop
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Cropper, Catherine. "Understanding the molecular level structure of intercalated materials." Thesis, University of Liverpool, 2011. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.569772.

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Supported ionic liquid phase catalysis is a thriving area of research with many applications. Currently, investigations in this area have focussed on the applications of these systems and there are relatively few reports on the understanding of the interactions of the ionic liquid with the porous support. The aim of this research is observe and analyse these interactions for a number of model systems. The supported ionic liquid phases (SILPs) discussed herein are made up of an ionic liquid physisorbed onto a mesoporous silica host. The ionic liquids used were chosen because of their ease of ha
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46

Wang, Yan. "Exploring Biopolymer-Clay Nanocomposite Materials by Molecular Modelling." Doctoral thesis, KTH, Teoretisk kemi och biologi, 2015. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-166299.

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In this thesis, bio-nanocomposites made from two alternative biopolymers and montmorillonite (Mnt) clay have been investigated by molecular modelling. These biopolymers are xyloglucan (XG) and chitosan (CHS), both of which are abundant, renewable, and cost-effective. After being reinforced by Mnt clay nanoparticles, the polymer nanocomposites gains in multifunctionality and in the possibility to register unique combinations of properties, like mechanical, biodegradable, electrical, thermal and gas barrier properties. I apply molecular dynamics (MD) simulations to study the interfacial mechanis
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Qureshi, Faisal. "The nonlinear optical properties of conjugated molecular materials." Thesis, University of Sheffield, 1997. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.264642.

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48

Turner, Rebecca. "Triphenylene as a scaffold for new molecular materials." Thesis, University of East Anglia, 2015. https://ueaeprints.uea.ac.uk/53437/.

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The work described in this thesis centres around our desire to use triphenylene as the scaffold for building new molecular materials. This has been approached in three different ways; firstly a twin linked by pyrrole units, secondly by twinning with triazoles, and finally via the formylation of triphenylene. A tetra-hexyloxysubstituted dipyrrolyltriphenylene twin had previously been synthesised in the group, however characterisation was difficult and therefore a twin with improved solubility was designed. The synthesis of tetra-decyloxysubstituted dipyrrolyltriphenylene was completed successfu
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49

Hilbig, Travis. "Scratch Modeling of Polymeric Materials with Molecular Dynamics." Thesis, University of North Texas, 2012. https://digital.library.unt.edu/ark:/67531/metadc149608/.

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It is impossible to determine the amount of money that is spent every replacing products damaged from wear, but it is safe to assume that it is in the millions of dollars. With metallic materials, liquid lubricants are often used to prevent wear from materials rubbing against one another. However, with polymeric materials, liquid lubricants cause swelling, creating an increase in friction and therefore increasing the wear. Therefore, a different method or methods to mitigate wear in polymers should be developed. For better understanding of the phenomenon of wear, scratch resistance testing can
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50

Chaka, Anne Marie. "Predicting the crystal structure of organic molecular materials." Case Western Reserve University School of Graduate Studies / OhioLINK, 1993. http://rave.ohiolink.edu/etdc/view?acc_num=case1056642240.

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