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ibliography 97298.15 k,” Journal of Chemical & Engineering Data,vol. 49, no. 6, pp. 1744–1747, 2004. (Cited on page 69.)[112] J. Li, “Basic molecular dynamics,” in Handbook of MaterialsModeling (S. Yip, ed.), pp. 565–588, SpringerNetherlands, 2005. (Cited on page 73.)[113] M. Born and R. Oppenheimer, “Zur quantentheorieder molekeln,” Annalen der Physik, vol. 389, no. 20,pp. 457–484, 1927. (Cited on page 73.)[114] L. Verlet, “Computer experiments on classical fluids.i. thermodynamical properties of lennard-jonesmolecules,” Phys. Rev., vol. 159, pp. 98–103, Jul 1967.(Cited on page 73.)[115] W. C. Swope, H. C. Andersen, P. H. Berens, andK. R. Wilson, “A computer simulation method forthe calculation of equilibrium constants for the formationof physical clusters of molecules: Applicationto small water clusters,” The Journal of ChemicalPhysics, vol. 76, no. 1, pp. 637–649, 1982. (Cited onpages 74 and 80.)[116] H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren,A. DiNola, and J. R. Haak, “Molecular dynamicswith coupling to an external bath,” The Journal ofChemical Physics, vol. 81, no. 8, pp. 3684–3690, 1984.(Cited on page 76.)[117] S. Nosé, “A unified formulation of the constant temperaturemolecular dynamics methods,” The Journalof Chemical Physics, vol. 81, no. 1, pp. 511–519, 1984.(Cited on pages 77 and 80.)[118] W. G. Hoover, “Canonical dynamics: Equilibriumphase-space distributions,” Phys. Rev. A, vol. 31,pp. 1695–1697, Mar 1985. (Cited on pages 77 and 80.)[119] B. R. Brooks, C. L. Brooks, A. D. Mackerell, L. Nilsson,R. J. Petrella, B. Roux, Y. Won, G. Archontis,C. Bartels, S. Boresch, A. Caflisch, L. Caves, Q. Cui,A. R. Dinner, M. Feig, S. Fischer, J. Gao, M. Hodoscek,W. Im, K. Kuczera, T. Lazaridis, J. Ma, V. Ovchinnikov,E. Paci, R. W. Pastor, C. B. Post, J. Z. Pu,
98 bibliographyM. Schaefer, B. Tidor, R. M. Venable, H. L. Woodcock,X. Wu, W. Yang, D. M. York, and M. Karplus,“Charmm: The biomolecular simulation program,”Journal of Computational Chemistry, vol. 30, no. 10,pp. 1545–1614, 2009. (Cited on page 77.)[120] N. Schmid, A. Eichenberger, A. Choutko, S. Riniker,M. Winger, A. Mark, and W. Gunsteren, “Definitionand testing of the gromos force-field versions54a7 and 54b7,” European Biophysics Journal, vol. 40,pp. 843–856, 2011. (Cited on page 77.)[121] J. E. Jones, “On the determination of molecular fields.ii. from the equation of state of a gas,” Proceedings ofthe Royal Society of London. Series A, vol. 106, no. 738,pp. 463–477, 1924. (Cited on page 79.)[122] U. Essmann, L. Perera, M. L. Berkowitz, T. Darden,H. Lee, and L. G. Pedersen, “A smooth particlemesh ewald method,” The Journal of ChemicalPhysics, vol. 103, no. 19, pp. 8577–8593, 1995. (Citedon pages 79 and 80.)[123] I. T. Todorov, W. Smith, K. Trachenko, and M. T.Dove, “Dl_poly_3: new dimensions in molecular dynamicssimulations via massive parallelism,” J. Mater.Chem., vol. 16, pp. 1911–1918, 2006. (Cited onpage 80.)[124] S. Plimpton, “Fast parallel algorithms for shortrangemolecular dynamics,” Journal of ComputationalPhysics, vol. 117, no. 1, pp. 1–19, 1995. (Cited onpage 80.)[125] M. R. Hestenes and E. Stiefel, “Methods of ConjugateGradients for Solving Linear Systems,” Journalof Research of the National Bureau of Standards, vol. 49,pp. 409–436, Dec. 1952. (Cited on page 80.)[126] M. Matsui and M. Akaogi, “Molecular dynamics simulationof the structural and physical properties ofthe four polymorphs of tio2,” Molecular Simulation,vol. 6, no. 4-6, pp. 239–244, 1991. (Cited on page 80.)[127] A. Jakalian, B. L. Bush, D. B. Jack, and C. I. Bayly,“Fast, efficient generation of high-quality atomic
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Università degli Studi di Cagliari
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A C K N O W L E D G M E N T SI woul
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example of a novel class of systems
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C O N T E N T S1 introduction 11.1
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L I S T O F F I G U R E SFigure 1.1
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List of FiguresxiiiFigure 2.15 Init
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List of FiguresxvFigure 4.6Figure 4
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Figure 5.7Figure 5.8Figure A.1Figur
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2 introduction1-3 eV) and the trans
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4 introductionorder in such a compl
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6 introductionprocesses that need t
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8 introduction1.2 physical factors
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10 introductionrecovered by the int
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12 introductionA cheap and environm
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14 introductiondensed phases [63, 7
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P 3 H T - P O LY ( 3 - H E X Y LT H
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2.1 mechanism of assembling and mor
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2.2 p3ht assembling and intermolecu
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2.3 p3ht crystalline bulk phases 23
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2.5 nanocrystalline p3ht 25Figure 2
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2.5 nanocrystalline p3ht 27Table 2.
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2.6 conclusions 29Figure 2.13.: Ini
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P O LY M E R / S E M I C O N D U C
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3.3 adhesion of a single p3ht molec
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3.4 p3ht/zno interface 35surface (t
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3.5 p3ht/zno interface: low deposit
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3.6 p3ht/zno interface: high deposi
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3.7 effective model for the transpo
Page 66 and 67: 3.8 conclusions 47As for the low te
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Page 70 and 71: 4.1 self assembling of znpcs on zno
Page 72 and 73: 4.2 polymer interaction with znpcs
Page 74 and 75: 4.3 electronic and optical properti
Page 76 and 77: 4.3 electronic and optical properti
Page 78 and 79: 4.4 conclusions 59ties. The absorpt
Page 80 and 81: I N T E R A C T I O N B E T W E E N
Page 82 and 83: 5.2 solvent thf interaction with zn
Page 88 and 89: 5.3 conclusions 69γ L/L ∼ 0.112
Page 90 and 91: C O N C L U S I O N SIn this thesis
Page 92 and 93: M O L E C U L A R D Y N A M I C SAa
Page 94 and 95: A.1 molecular dynamics 75a.1.2The t
Page 96 and 97: A.2 the force field 77Finally, τ t
Page 98 and 99: A.2 the force field 79Waals interac
Page 100 and 101: A.3 methods 81tional Theory (DFT) l
Page 102 and 103: B I B L I O G R A P H Y[1] http://w
Page 104 and 105: ibliography 85[17] J. D. Servaites,
Page 106 and 107: ibliography 87Zakeeruddin, and M. G
Page 108 and 109: ibliography 89Phys. Chem. Chem. Phy
Page 110 and 111: ibliography 91[65] D. J. Binks and
Page 112 and 113: ibliography 93cells,” Energy Envi
Page 114 and 115: ibliography 95[97] C. Ingrosso, A.
Page 118 and 119: ibliography 99charges. am1-bcc mode
Page 120: colophonThis document was typeset u
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