Dissertations / Theses on the topic 'Dynamics of surfaces'
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Gravil, Peter Anthony. "Dynamics of aluminium surfaces." Thesis, University of Liverpool, 1994. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.240749.
Gotte, Anders. "Dynamics in Ceria and Related Materials from Molecular Dynamics and Lattice Dynamics." Doctoral thesis, Uppsala University, Department of Materials Chemistry, 2006. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-7374.
In discussions of heterogeneous catalysis and other surface-related phenomena, the dynamical properties of the catalytic material are often neglected, even at elevated temperatures. An example is the three-way catalyst (TWC), used for treatment of exhaust gases from combustion engines operating at several hundred degrees Celsius. In the TWC, reduced ceria (CeO2-x) is one of the key components, where it functions as an oxygen buffer, storing and releasing oxygen to provide optimal conditions for the catalytic conversion of the pollutants. In this process it is evident that dynamics plays a crucial role, not only ionic vibrations, but also oxygen diffusion.
In this thesis, the structure and dynamics of several ionic crystalline compounds and their surfaces have been studied by means of Molecular dynamics (MD) simulations and Lattice dynamics (LD) calculations. The main focus lies on CeO2-x, but also CeO2, MgO and CaF2 have been investigated.
The presence of oxygen vacancies in ceria is found to lead to significant distortions of the oxygen framework around the defect (but not of the cerium framework). As a consequence, a new O-O distance emerges, as well as a significantly broadened Ce-O distance distribution.
The presence of oxygen vacancies in ceria also leads to increased dynamics. The oxygen self-diffusion in reduced ceria was calculated from MD simulations in the temperature range 800-2000 K, and was found to follow an Arrhenius behaviour with a vacancy mechanism along the crystallographic <100> directions only.
The cation and anion vibrational surface dynamics were investigated for MgO (001) using DFT-LD and for CaF2 (111) in a combined LEED and MD study. Specific surface modes were found for MgO and increased surface dynamics was found both experimentally and theoretically for CaF2, which is isostructural with CeO2.
Many methodological aspects of modeling dynamics in ionic solids are also covered in this thesis. In many cases, the representation of the model system (slab thickness, simulation box-size and the choice of ensemble) was found to have a significant influence on the results.
Peck, Bill James. "Vortex dynamics at free surfaces." Thesis, National Library of Canada = Bibliothèque nationale du Canada, 1998. http://www.collectionscanada.ca/obj/s4/f2/dsk2/tape17/PQDD_0006/NQ34820.pdf.
Lane, Ian Michael. "Ultrafast molecular dynamics at surfaces." Thesis, University of Cambridge, 2007. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.612786.
Moevius, Lisa. "Droplet dynamics on superhydrophobic surfaces." Thesis, University of Oxford, 2013. http://ora.ox.ac.uk/objects/uuid:52737169-86fa-41ef-abae-0883a67ecaad.
Bonfanti, M. "REACTIONS AT SURFACES: BEYOND THE STATIC SURFACE APPROACH IN QUANTUM DYNAMICS." Doctoral thesis, Università degli Studi di Milano, 2012. http://hdl.handle.net/2434/167911.
Senga, Takehito. "Photodissociation dynamics of molecules on surfaces." Kyoto University, 2000. http://hdl.handle.net/2433/151508.
Kyoto University (京都大学)
0048
新制・課程博士
博士(工学)
甲第8524号
工博第1978号
新制||工||1186(附属図書館)
UT51-2000-J33
京都大学大学院工学研究科分子工学専攻
(主査)教授 川﨑 昌博, 教授 横尾 俊信, 教授 中辻 博
学位規則第4条第1項該当
Sharma, Hem Raj. "Structure, morphology, and dynamics of quasicrystal surfaces." [S.l.] : [s.n.], 2002. http://www.diss.fu-berlin.de/2002/225/index.html.
Collu, Maurizio. "Dynamics of marine vehicles with aerodynamic surfaces." Thesis, Cranfield University, 2008. http://dspace.lib.cranfield.ac.uk/handle/1826/7022.
Goldby, Ian Michael. "Dynamics of molecules and clusters at surfaces." Thesis, University of Cambridge, 1996. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.364529.
Kinnersley, Andrew David. "Theoretical dynamics of diatomic molecules at surfaces." Thesis, University of Liverpool, 1997. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.364154.
Tutuncu, Huseyin Murat. "Lattice dynamics of semiconductors and their surfaces." Thesis, University of Exeter, 1997. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.388623.
Jiang, Hongyan. "Dynamics of Hydrogen Atoms Scattering from Surfaces." Doctoral thesis, Niedersächsische Staats- und Universitätsbibliothek Göttingen, 2016. http://hdl.handle.net/11858/00-1735-0000-002B-7CF5-E.
Köhler, Mateus Henrique. "Water structure and dynamics through functionalized surfaces." reponame:Biblioteca Digital de Teses e Dissertações da UFRGS, 2018. http://hdl.handle.net/10183/179731.
In this work we have proposed an investigation through molecular dynamics (MD) simulations of the water behavior at hydrophobic and hydrophilic surfaces in both functionalyzed nanotubes and two-dimensional nanpores. In the case of water at hydrophobic and hydrophilic nanotube surfaces, we have found a breakdown of the Stokes-Einstein relation for diffusion and viscosity of water confined in narrow hydrophobic nanopores. The mechanism underlying this behavior is dictated by the structure of water under confinement. This result indicates that some of the features observed for water inside hydrophobic carbon nanotubes cannot be observed in other nanopores. We have also found an important dependence of the water dynamics with the polar character of the nanotube, mostly for small diameters. By varying the temperature, both the dynamics and the water structuration are affected, presenting transitions between dense-packed and low-density states. Our results also shows that nanoporous membranes, with hydrophilic sites sandwiched between hydrophobic regions, can present an important flux of water molecules and reduced ion transportation, making these structures promising for desalination processes. By adding a flocculant ingredient (ferric chloride) to the salt water, we found even larger ion rejection rates. All the results point out the importance of studying hydrophilic and hydrophobic interfaces for water transport. In all the cases, we have found an ubiquitous dependence of water dynamic properties on the surface polarity.
Kole, Pepijn Rombout. "Dynamics and morphology of metal and metal oxide surfaces." Thesis, University of Cambridge, 2012. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.610404.
Ramasubramaniam, Ashwin. "Dynamics and stability of nanostructures on crystal surfaces /." View online version; access limited to Brown University users, 2005. http://wwwlib.umi.com/dissertations/fullcit/3174661.
Zettner, Claudia Margaret. "Visualization of colloidal particle dynamics at a solid-liquid interface." Diss., Georgia Institute of Technology, 2001. http://hdl.handle.net/1853/17532.
Noakes, Caroline. "The dynamics of liquid films on rotating surfaces." Thesis, University of Nottingham, 2001. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.368933.
Samson, Paul Anthony. "Reaction dynamics of small molecules at metal surfaces." Thesis, University of Liverpool, 1999. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.366722.
Hwa, Terence Tai-Li 1964. "Statistical mechanics and dynamics of surfaces and membranes." Thesis, Massachusetts Institute of Technology, 1990. http://hdl.handle.net/1721.1/44672.
Munn, Nicholas Stuart. "Dissociation dynamics of diatomic molecules on metal surfaces." Thesis, University of Cambridge, 1996. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.627576.
Raphuthi, Akie M. "Molecular dynamics and simulations studies of metal surfaces." DigitalCommons@Robert W. Woodruff Library, Atlanta University Center, 1994. http://digitalcommons.auctr.edu/dissertations/2660.
Xie, Junyi. "Algebraic dynamics of rational self-maps on surfaces." Palaiseau, Ecole polytechnique, 2014. http://pastel.archives-ouvertes.fr/docs/01/02/54/12/PDF/phd20140412.pdf.
This thesis contains three parts. The first one is devoted to the study of the set of periodic points for birational surface maps. We prove that any birational transformation of a smooth projective surface whose degree growth is exponential admits a Zariski-dense set of periodic orbits. In the second part, we prove the dynamical Mordell-Lang conjecture for all polynomial birational transformations of the affine plane defined over a field of characteristic zero. Our approach gives a new proof of this conjecture for polynomial automorphisms of the affine plane. The last part is concerned with a problem in affine geometry that was inspired by the generalization to any polynomial map of the dynamical Mordell-Lang conjecture. Given any finite set S of valuations that are defined on the polynomial ring k[x,y] over an algebraically closed field k, trivial on k, we give a necessary and sufficient condition so that the field of fractions of the intersection of the valuation rings of S with k[x,y] has transcendence degree 2 over k
Shimizu, Yuuki. "Point vortex dynamics in background fields on surfaces." Doctoral thesis, Kyoto University, 2021. http://hdl.handle.net/2433/263431.
Sanz-Navarro, Carlos F. "Atomistic interactions of clusters on surfaces using molecular dynamics and hyper molecular dynamics." Thesis, Loughborough University, 2002. https://dspace.lboro.ac.uk/2134/6814.
McKibben, John Ferney. "A Computational fluid dynamics model for transient three-dimensional free surface flows." Diss., Georgia Institute of Technology, 1993. http://hdl.handle.net/1853/5790.
Leuty, Gary M. "Adsorption and Surface Structure Characteristics Toward Polymeric Bottle-Brush Surfaces via Multiscale Simulation." University of Akron / OhioLINK, 2014. http://rave.ohiolink.edu/etdc/view?acc_num=akron1397577080.
Soylemez, Emrecan. "Capillary Kinetics Between Multi Asperity Surfaces." Research Showcase @ CMU, 2014. http://repository.cmu.edu/dissertations/505.
Dianat, Arezoo. "Multi-dimensional quantum dynamics of light molecules on surfaces." [S.l. : s.n.], 2004. http://deposit.ddb.de/cgi-bin/dokserv?idn=973053259.
Schmidt, Anke B. "Spin-dependent electron dynamics in front of ferromagnetic surfaces." München Verl. Dr. Hut, 2008. http://d-nb.info/98777607X/04.
Skiadopoulos, George. "Modelling the dynamics of implied volatility smiles and surfaces." Thesis, University of Warwick, 1999. http://wrap.warwick.ac.uk/65194/.
Walker, Brent Graham. "Ab initio molecular dynamics studies of liquid metal surfaces." Thesis, University of Cambridge, 2004. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.615985.
GATNE, KALPAK PRAKASH. "EXPERIMENTAL INVESTIGATION OF DROPLET IMPACT DYNAMICS ON SOLID SURFACES." University of Cincinnati / OhioLINK, 2006. http://rave.ohiolink.edu/etdc/view?acc_num=ucin1163531264.
Ariyo, Adeyemi Idowu. "Droplet Dynamics of Aqueous Polymeric Solutions on Solid Surfaces." University of Cincinnati / OhioLINK, 2009. http://rave.ohiolink.edu/etdc/view?acc_num=ucin1236212747.
Tuladhar, Aashish. "Structure and Dynamics of Water Next to Mineral Surfaces." Diss., Temple University Libraries, 2016. http://cdm16002.contentdm.oclc.org/cdm/ref/collection/p245801coll10/id/420679.
Ph.D.
Vibrational sum frequency generation (vSFG) spectroscopy is a second order non-linear technique that can efficiently and selectively investigate an interface between two media. vSFG spectroscopy has been frequently used to interrogate the mineral/water interface by probing the interfacial O−H stretch, which is an excellent reporter of its hydrogen bonding environment. My work, described in this dissertation, is focused on using steady-state and time-resolved vSFG spectroscopy to understand how (a) the type of mineral, (b) the crystalline faces of the mineral, (c) the surface charge of the mineral, and (d) the ionic strength of the bulk liquid affect the structure and the ultrafast dynamics of the mineral/water interface. The results obtained for alumina/water interface are compared with the more commonly studied silica/water interface. The Al2O3/H2O interface provides an ideal opportunity to study the behavior of water next to a positively charged, neutral, and negatively charged mineral surface since its point of zero charge (PZC) lies near the pH of neutral water (pH 6-8). In contrast, due to its low PZC (~pH 2), silica surface is usually neutral or negatively charged. Additionally, a-alumina is crystalline in structure and can be cut to expose different faces (e.g., 0001, 11 ̅02, 112 ̅0) which has been speculated to uniquely affect the ordering and the hydrogen bonding environment of its adjacent water molecules. Our vSFG spectra of the O-H stretch at the alumina/water interface revealed the presence of highly red-shifted 3000 cm-1 species, which is absent at the silica/water interface. With the help of DFT calculations, we assigned the red-shifted peak to the O-H stretch of strongly hydrogen bonded surface aluminol groups and/or interfacial water molecules that are hydrogen bonded to the mineral surface. The 3000 cm-1 species was present at both the Al2O3(0001) and the Al2O3(112 ̅0) surface, but was more prominent for the latter which resulted in the O-H stretch of the Al2O3(112 ̅0)/H2O interface to appear more red-shifted compared to the Al2O3(0001)/H2O interface. This observation provided us with an experimental evidence that the water next to the Al2O3(112 ̅0) surface is in a stronger hydrogen bonded environment than next to the Al2O3(0001) surface as predicted by Catalano’s X-ray reflectivity measurements. Additionally, IR pump - vSFG probe experiments were used to investigate the ultrafast vibrational dynamics of the O-H stretch at alumina/water interfaces. The vibrational dynamics at the Al2O3(112 ̅0)/H2O interface was observed to be fast (T1 = 100-130 fs) and not affected by the mineral surface charge (controlled by bulk pH) or the ionic strength (up to 0.5 M NaCl). In contrast, for the Al2O3(0001)/H2O interface, the vibrational dynamics was observed to be two times faster for the charged surface (T1 ~ 105 fs) compared to the neutral surface (T1 ~ 220 fs). This result provides further evidence that the water next to the Al2O3(112 ̅0) surface is more ordered and/or strongly hydrogen bonded compared to the water next to the Al2O3(0001) surface. The vibrational dynamics observed at the charged Al2O3(0001)/H2O interface (T1 ~105 fs) is faster than in bulk water and at the charged silica/water interface (T1 = ~200 fs). We speculate that the red-shifted 3000 cm-1 species present at the alumina/water interface plays a major role in the mechanism of vibrational relaxation since the 3000 cm-1 species is present at the alumina/water interface and not at the silica/water interface. The main mechanism of vibrational relaxation of the O-H stretch in bulk water is known to proceed via the Fermi-resonance coupling between the overtone of the water bend and the O-H stretch. The presence of red-shifted O-H species at the alumina/water interface could lead to better coupling between the O-H stretch and the water bend overtone and hence result in faster vibrational relaxation than in bulk water. Alternatively, a new pathway of vibrational relaxation via an ultrafast excited state proton transfer reaction could be operative for the alumina/water interface due to the presence of different types of O-H stretches (arising from aluminol groups and water molecules). Such a mechanism would not be possible at the silica interface due to the significantly lower density of surface bound hydroxyls. We are not able to determine the dominant mechanism for vibrational relaxation at the alumina/water interface with our current experiments and therefore, our future work will involve collaborations with theoretical groups in order to answer this question.
Temple University--Theses
Maier, Sabine. "Contact dynamics from the atomic scale to nanostructured surfaces /." Basel : [s.n.], 2007. http://edoc.unibas.ch/diss/DissB_7790.
Wang, Guanyu. "The Dynamics of Gas-Surface Energy Transfer in Collisions of Diatomic Gases with Organic Surfaces." Thesis, Virginia Tech, 2015. http://hdl.handle.net/10919/51179.
Master of Science
Cutts, Ross Evan. "Experimental investigation of the influence of surface energy and pore fluid characteristics on the behavior of partially saturated coarse-grained soils." Thesis, Atlanta, Ga. : Georgia Institute of Technology, 2009. http://hdl.handle.net/1853/29724.
Committee Chair: Susan E. Burns; Committee Member: Glenn J. Rix; Committee Member: J. Carlos Santamarina. Part of the SMARTech Electronic Thesis and Dissertation Collection.
Mordaunt, David H. "Photodissociation dynamics of small atmospherically important molecules." Thesis, University of Bristol, 1994. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.388430.
Menzel, Andreas. "Step dynamics measurements with time-resolved low energy electron diffraction." Diss., Georgia Institute of Technology, 2002. http://hdl.handle.net/1853/27870.
Rodriguez-Fernandez, Alberto. "Classical dynamics of gas-surface scattering : fundamentals and applications." Thesis, Bordeaux, 2021. http://www.theses.fr/2021BORD0038.
This thesis manuscript is devoted to the theoretical study of several reactive and non-reactive processes that take place at the gas-solid interface. Two classical trajectory methods, different and complementary, were used to simulate the dynamics of these processes. The first one relies on large sets of classical paths obtained by numerically solving Hamilton equations on a previously constructed potential energy surface (PES). Classical paths are then assigned statistical weights based on two semiclassical corrections: Gaussian binning and the adiabaticity correction. This approach, in a quantum spirit, was applied to the scattering of H2 on a Pd(111) surface. First, the study focused on collisions where H2 is initially in the rovibrational ground state. Then, rotationally excited states were considered. On this occasion, a variation of the adiabaticity correction based on firmer semiclassical grounds was introduced. In both cases, the predictions of the sticking and state-resolved reflection probabilities were found to be in remarkably good agreement with those obtained through exact quantum time-dependent calculations, contrary to standard quasi-classical trajectory predictions. The classical approach in a quantum spirit could thus be very useful for future studies.The second method used in this work, known as Ab-Initio Molecular Dynamics (AIMD), calculates the inter-nuclear forces from density functional theory and uses them to classically move the nuclei. Contrary to the previous approach, AIMD does not require the very demanding construction of a PES (the price to pay, however, is that the numerical cost of each trajectory is much higher than with the previous method). AIMD allowed us to study the dissociation process of H2 on W(110) surfaces.The functional we used includes a van der Waals term which provokes an increase of the far distance attraction that is compensated by a stronger repulsion at short distances. The combination of both effects appreciably decreases the value of the dissociation probability, bringing it closer to the experimental result when a clean surface is used. When oxygen atoms are previously adsorbed on the surface, the dissociation probability drops considerably. This effect increases with the amount of oxygen on the surface. A model ordered phase is used to explain the nonexistent sticking probability for coverages Θ > 0.35 ML observed experimentally. The oxygen atoms push the H2 molecules away from the narrow bottlenecks leading to the surface in the absence of oxygen atoms. This effectively eliminates any chance of dissociation in the surface for high coverages. At low coverages, it is expected that similar dynamics compared to the clean surface case arise on top of W atoms at a sufficiently large distance from O atoms
Pesce, Lorenzo. "Dissipative quantum dynamics of elementary chemical processes at metal surfaces." [S.l. : s.n.], 1998. http://darwin.inf.fu-berlin.de/1998/4/index.html.
Voelkmann, Carsten. "Five wave mixing investigation of electron dynamics at silicon surfaces." [S.l. : s.n.], 2001. http://deposit.ddb.de/cgi-bin/dokserv?idn=96279175X.
Ludwig, Jeffery. "Molecular dynamics of the dissociation of hydrogen on catalytic surfaces." Access to citation, abstract and download form provided by ProQuest Information and Learning Company; downloadable PDF file, 225 p, 2007. http://proquest.umi.com/pqdweb?did=1362530751&sid=38&Fmt=2&clientId=8331&RQT=309&VName=PQD.
Saunders, Oliver Daniel. "Inelastic electron dynamics at clean and midified noble metal surfaces." Thesis, University of Bath, 2010. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.538282.
Greiner, Christopher Mark. "The statics and dynamics of sessile bubbles on inclined surfaces." Thesis, Massachusetts Institute of Technology, 1985. http://hdl.handle.net/1721.1/15141.
MICROFICHE COPY AVAILABLE IN ARCHIVES AND AERO
Bibliography: leaves 93-94.
by Christopher Mark Greiner.
M.S.
Perera, D. M. H. Kaushalya. "The study of DNA dynamics on glassy carbon electrode surfaces." Thesis, Kansas State University, 2014. http://hdl.handle.net/2097/18191.
Department of Chemistry
Daniel A. Higgins
The potential-dependent reorientation dynamics of double stranded DNA (ds-DNA) covalently attached to planar glassy carbon electrode (GCE) surfaces were studied in this thesis. The orientation of ds-DNA was investigated via the distance-dependent quenching of fluorescence from a 6–carboxyfluorescein (FAM6) flurophore to the electrode surface. The fluorophore was covalently bound to the distal end of the DNA. Fluorescence microscopy was employed for optical detection of FAM6 fluorescence and hence the DNA dynamics. The variation of the fluorescence from the dye with electrode potential is attributed to distance-dependent dipole-electrode energy transfer. Application of positive potentials (i.e., +0.2 V vs. open circuit potential, OCP) to the GCE caused the ds-DNA to align approximately parallel to the surface, yielding strong FAM6-electrode energy transfer and low fluorescence intensity. With the switching of the potential towards negative values (i.e., -0.4 V vs. OCP) the ds-DNA realigned perpendicular to the GCE surface leading to a reduction in energy transfer and high fluorescence intensity. Initial DNA reorientation upon a change in electrode potential is very fast. These fast dynamics have been observed and characterized in a number of previous publications. We have observed subsequent slow dynamics that we attribute to slow orientational relaxation of the DNA. Our observations were first reported by Q. Li, et al., J. Am. Chem. Soc. 2012, 134, 14467. In this thesis, this prior work is extended to verify the reproducibility of these new dynamics and to eliminate the possibility of certain artifacts as their source. Specifically, the experiments are repeated using a new cell design and a different buffer. In the primary experiments performed in this thesis, the dependence of the DNA reorientation dynamics on surface coverage was investigated by observing the fluorescence modulation as a function of probe concentration in the functionalization bath. Concentrations of 0.25, 1.0 and 1.5 µM 35-mer ds-DNA were employed. Electrodes functionalized at these concentrations have ds-DNA surface coverages of 1.18 x 10[superscript]12, 3.24 x 10[superscript]12 and 4.26 x 10[superscript]12 cm[superscript]-2, respectively. With increasing concentration of the DNA probe, the reorientation time constant at positive applied bias (vs. OCP) increased, indicting reorientation was slowed. In contrast, the time constant decreased with the negative applied bias (vs. OCP) indicating faster orientational relaxation. The possible origins for the observed trends in the reorientation time constant are discussed.
Kadir, Ashraful. "Numerical Methods for Molecular Dynamics with Nearly Crossing Potential Surfaces." Doctoral thesis, KTH, Matematik (Inst.), 2016. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-195098.
QC 20161102
Slyusarenko, Kostyantyn. "Dynamics and disorder of nematic liquid crystals on aligning surfaces." Thesis, Montpellier 2, 2010. http://www.theses.fr/2010MON20066.
The aim of this PhD is to investigate the dynamics and the spatial disorder of the easy axis orientation, in the case of a nematic liquid crystal. The first part of the manuscript is devoted to the study of the easy axis dynamics. This dynamics is usually described at molecular level by two different processes involving adsorption/desorption (AD) at the surface and polymer conformal relaxations. We devise an original experiment and we build a general model able to separate the influence of these two microscopic mechanisms. In the second part, we statistically characterize the orientational disorder of the easy axis in a whole set of different anchoring layers. This disorder is found to have universal properties, i.e. it is the same on all the analyzed layers. We then build up a model based on the surface quenching of the nematic orientational fluctuations due to the AD-process. In the final part, we set up a method with spatial and temporal resolution capturing the average easy axis orientation and its spatial distribution as function of time. We show that the drift of the average easy axis occurs with a relatively small change of its spatial disorder
Craven, W. A. "Potential energy surfaces and molecular dynamics of sulphur-oxygen systems." Thesis, University of Sussex, 1986. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.372715.