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Academic literature on the topic 'Synchrotron Diffraction Studies'
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Dissertations / Theses on the topic "Synchrotron Diffraction Studies"
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Morris, Christopher. "Synchrotron powder diffraction studies of metal-organic frameworks." Thesis, University of Nottingham, 2017. http://eprints.nottingham.ac.uk/41941/.
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This thesis describes a variety of high resolution synchrotron powder diffraction studies of guest-loaded metal-organic frameworks (MOFs). These studies have been used to provide insight into the binding mechanisms of the guest molecules. Chapter 1 contains an introduction to MOFs, highlighting some potential applications that were investigated in this work. A description of the powder diffraction analysis techniques is also included. Chapter 2 describes the design and implementation of a remote control gas dosing system for use on the powder diffraction beamline (I11) at Diamond Light Source. To assess the precision of this system, and to gain an insight into the high CO2/N2 selectivity of the V(III) MOF, MFM-300(V), an in situ powder diffraction experiment was performed, firstly using pure CO2 and then with an equimolar mixture of CO2/N2. Two CO2 sites were found in all cases, with CO2-A forming a dipole-dipole interaction with the framework’s hydroxyl group, and CO2-B interacting with CO2-A via further dipole-dipole interaction. In the presence of N2, particularly at low loadings, the positions of the CO2 molecules vary quite significantly due to the presence of disordered N2 within the pore. Further to this investigation, the long term SO2 adsorption stability of the Al(III) MOF, MFM-300(Al), was studied by powder diffraction. The SO2-loaded MOF was found to remain stable over a period of 37 weeks. In Chapter 3, an investigation into the C8 hydrocarbon vapour adsorption and liquid phase separation properties of MFM-300(M) (M=Al, V, In) is described, with supporting structural information obtained from high resolution powder diffraction. In the vapour phase, MFM-300(Al) was the only MOF of the three studied to show any discrimination between the 4 isomers, whereas in the liquid phase, it showed no significant separation. Conversely, MFM-300(In) showed the highest degree of separation of m-xylene from ethylbenzene and o-, and p-xylene, however this was accompanied by poor separation of ethylbenzene and o-xylene. MFM-300(V) showed a lesser degree of separation of m-xylene from ethylbenzene and o-, and pxylene, but with a much better separation of ethylbenzene and o-xylene. The structural studies revealed π-π stacking interactions between the C8 hydrocarbons and the phenyl ring of the framework, and in the case of MFM-300(In)(p-xylene), tetragonal I4122 → orthorhombic I212121 phase change was observed. To further investigate the apparent flexible nature of MFM-300(In), high pressure powder diffraction was used, and a similar phase change was observed at 0.584 GPa. Chapter 4 describes the synthesis and characterisation of a Zr(IV) MOF, MFM-450. The CO2 and N2 adsorption properties of this MOF were investigated, and it was found to adsorb 2.32 mmol/g CO2 at 273 K, followed by 1.97 mmol/g CO2 at 283 K, and 1.48 mmol/g CO2 at 298 K. The N2 adsorption at these temperatures was negligible, resulting in high selectivities. To investigate the nature of CO2 binding in MFM-450, in situ powder diffraction was used. Two CO2 adsorption sites were found. The site in cage A was found to interact with the phenyl ring of the framework via π-π interactions, and the site in cage B interacts with the carboxylate group of the phenyl ring via a dipole-dipole interaction.
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Rule, Robert J. "Studies related to crystal growth using synchrotron radiation diffraction." Thesis, University of Liverpool, 1990. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.291738.
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Nguti, N. D. "Laue and anomalous diffraction studies in synchrotron radiation protein crystallography." Thesis, Keele University, 1995. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.295803.
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Maginn, Stephen James. "Applications of synchrotron radiation Laue diffraction in molecular structure studies." Thesis, University of Liverpool, 1989. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.253418.
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Treacy, Jon. "Synchrotron studies of TiO2 single crystal surfaces." Thesis, University of Manchester, 2014. https://www.research.manchester.ac.uk/portal/en/theses/synchrotron-studies-of-tio2-single-crystal-surfaces(4c8a0ee8-b2b8-460c-a174-b4478256d4e7).html.
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Titanium dioxide (TiO2) is an abundant, inexpensive and non-toxic material that is most commonly used as a white pigment in paints. Since the discovery by Fujishima and Honda in 1972 that water splits into hydrogen and oxygen gas at the surface of TiO2 on exposure to sunlight, there has been a massive research effort into understanding and improving the photoactivity of TiO2. One aspect of this is the characterisation of so-called ‘model’ surfaces, i.e. very large single crystal faces with low levels of contamination at ultra high vacuum (UHV) pressures, allowing the study of a single structure with a minimum of unknown variables effecting experimental results. Two techniques that are used to probe surface structure, amongst many, are Surface X-ray Diffraction (SXRD) and Photoelectron Spectroscopy (PES). SXRD allows quantitative determination of surface structure with high precision, and PES reveals surface chemical composition. In the context of this thesis both of these techniques were exploited at synchrotron radiation sources, which produce light of high brightness. In addition, the development of routines for extraction of SXRD data from 2D detectors to allow SXRD analysis is described. SXRD is employed to probe the structure of anatase-TiO2(101) both in UHV and following immersion in water vapour. The optimum UHV structure is largely in agreement with that previously predicted computationally, although there are some discrepancies in terms of atomic displacements. Water immersion leads to a H2O/OH terminated surface. The surface structure of a rutile-TiO2(110)(1x1) surface, that had been prepared under non-UHV conditions, using a wet chemical preparation technique, is also determined with SXRD. The studied surface, which was highly hydrophilic, has a similar substrate termination to UHV-prepared rutile-TiO2(110)(1x1) but with adsorbed surface H2O/OH species. Finally, PES is used to gain insight into the O1s signature of surface bridging oxygens on rutile-TiO2(110), as well as those (if any) of oxygen adatoms. Concerning bridging oxygens, it is demonstrated that there is no discernable shift in the O1s core level for these atoms away from the bulk oxide peak. Regarding oxygen adatoms, no conclusive evidence of a distinct emission signal in the O1s core level or valence band spectra can be discerned, due to interference from carbon contamination.
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Bell, A. M. T. "Structural studies using synchrotron X-ray powder diffraction and other techniques." Thesis, University of Cambridge, 1999. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.596545.
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Chapter 1 gives an introduction to X-ray and neutron powder diffraction and the use of these techniques for crystal structure determination and refinement. The Rietveld structure refinement method is described and examples of different methods of structure determination from powder diffraction data are given. The techniques of EXAFS and Mössbauer spectroscopy, which were used to provide additional structural information, are also introduced. Chapter 2 describes the different radiation sources and experimental techniques used in this work. Chapter 3 describes a structural study of magnetite, Fe<SUB>3</SUB>O<SUB>4</SUB>, below the Verwey phase transition (120 K). The P2/c structure of Fe<SUB>3</SUB>O<SUB>4</SUB> at 60 K has been refined with lattice parameters of a = 5.9412(3) Å, b = 5.9290(3) Å, c = 16.789(1) Å and β = 90.196(4). A variable temperature study of the Fe<SUB>3</SUB>O<SUB>4</SUB> lattice parameters between 2-280 K shows this transition is first-order. An EXAFS study between 8-270 K shows that there is no significant change in the average Fe-O distance in Fe<SUB>3</SUB>O<SUB>4</SUB> around the transition. Chapter 4 describes a structural study on a material related to magnetite, Fe<SUB>2</SUB>OBO<SUB>3</SUB>. Two phase transitions have been found for this material. The first of these is due to magnetic ordering and takes place at 155 K. The second is due to charge ordering and takes place at 315 K, this is a structural (P2<SUB>1</SUB>/c ↔ Pnma) transition. Chapter 5 describes a resonant scattering experiment done on CsI. Resonant scattering parameters have been refined from synchrotron X-ray powder diffraction data collected at room temperature and at 4 K close to the Cs and I K-edges. The refined f parameters are -6.2(2) e/atom (Cs, λ = 0.3453 Å), -9.0(I) e/atom (I, λ = 0.374105 Å) and -6.2(2) e/atom (I, 4 K, λ = 0.37367 Å). Chapter 6 describes the <I>ab initio </I>structure determination of 4-(2'3'4'-trifluorophenyl)-1235 dithiadiazolyl (C<SUB>7</SUB>S<SUB>2</SUB>N<SUB>2</SUB>F<SUB>3</SUB>H<SUB>2</SUB>; P<SUB>2</SUB>/n, a = 11.543(4) Å, b = 20.666(8) Å, c = 7.045(2) Å and β = 100.35(4) using synchrotron X-ray powder diffraction data. A global optimisation method was used to provide a starting model for Rietveld refinement.
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Day, Sarah Joanne. "Studies of cosmic dust analogues using synchrotron X-ray powder diffraction." Thesis, Keele University, 2014. http://eprints.keele.ac.uk/1215/.
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The structural evolution of cosmic dust analogues has been investigated using in situ synchrotron X-ray powder diffraction (SXPD) at the Diamond Light Source. Amorphous Mg/Ca silicates are produced as analogues of cosmic dust using a modified sol-gel method. They are studied under non-ambient temperature and pressure conditions using in situ powder diffraction, complemented by FTIR and Raman spectroscopy. The solid-state mineralisation of amorphous grains is observed by thermal annealing and the results of this allow the environmental conditions leading to the formation of crystalline dust grains in astrophysical environments to be constrained. The solid-gas carbonation of amorphous Ca-rich silicates is studied using in situ SXPD and analysed using full-profile fitting techniques, while the effect of ex situ carbonation on the short range ordering of amorphous grains is investigated using high energy SXPD and Pair Distribution Function (PDF) analysis. The formation of a metastable calcium carbonate phase (vaterite) is observed and the importance of this in relation to astrophysical environments is discussed. In situ Raman and SXPD data of CO2 clathrate hydrates are presented and the importance of the Raman data obtained here with relevance to future remote sensing missions to Solar System bodies is discussed. This work indicates the importance of laboratory work to the field of astrophysics and provides novel experimental approaches to aid our understanding of astrophysical processes.
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Hopkins, John Dawson. "Structural studies of mixed metal oxides by neutron diffraction and synchrotron radiation." Thesis, Keele University, 1994. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.321701.
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Yang, Ning. "Synchrotron Diffraction Studies of Spontaneous Magnetostriction in Rare Earth Transition Metal Compounds." Washington, D.C. : Oak Ridge, Tenn. : United States. Dept. of Energy. Office of Science ; distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy, 2004. http://www.osti.gov/servlets/purl/835381-gxv1Km/webviewable/.
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Saunders, Lucy Katherine. "Synchrotron X-ray diffraction studies of proton transfer in hydrogen bonded molecular complexes." Thesis, University of Bath, 2016. https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.698966.
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The technique of single crystal synchrotron X-ray diffraction is applied in the study of solid state proton transfer processes in hydrogen bonded molecular complexes. Proton transfer processes are of interest where they are responsible for a number of physical and chemical properties within solid state functional materials; their study gives insight into the occurrence of such properties and where they may be targeted and tuned in future materials. The synchrotron X-ray diffraction technique has been trialled with respect to the potential it offers for high throughput capability for studying proton transfer processes as a function of an external stimulus or across a number of molecular systems. Chapter 1 contains a review of the literature of the hydrogen bond, including its role in crystal engineering and proton transfer effects. In Chapter 2, the theory behind the analytical techniques used in the study of hydrogen bonded molecular complexes, in which crystallographic methods are fundamental, are described. In Chapter 3 the research project aims and objectives are presented; these objectives are targeted at the use of single crystal synchrotron X-ray diffraction in the study and rationalisation of solid state proton transfer processes. In Chapter 4, the experimental methods implemented in this research project to achieve these research goals are reported. Chapter 5 is the first of the result chapters and applies the synchrotron single crystal X-ray diffraction technique in the study of variable temperature proton disorder in centrosymmetric hydrogen bonded carboxylic acid dimers. Chapter 6 focuses on the design of proton transfer systems implementing a number of crystal engineering strategies in the design of short strong hydrogen bonds (SSHBs) for potential proton migration studies. Chapter 7 applies a combination of diffraction methods (synchrotron and laboratory X-ray diffraction) and refinement strategies in the study of temperature dependent proton migration across SSHBs, allowing the potential of these methods in the study of proton migration to be assessed. Chapter 8 is the final application of the synchrotron technique in studies of proton transfer behaviour investigating static proton transfer behaviour in molecular complexes of the proton sponge 1,8-bis(dimethylamino)naphthalene with organic acids. The urea-acid inclusion materials presented in Chapter 9 additionally allow the investigation of the hydrogen bond as a crystal engineering tool in the design of hydrogen bonded solvent-inclusion networks. In the last chapter, Chapter 10, conclusions from the findings in Chapters 5 to 9 are pulled together and patterns explored. Drawing on these overall findings, some suggestions for future work are also made.