Дисертації: "Dynamics of surfaces"

1

Gravil, Peter Anthony. "Dynamics of aluminium surfaces." Thesis, University of Liverpool, 1994. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.240749.

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2

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.

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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 (CeO_2-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 CeO_2-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.

3

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.

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4

Lane, Ian Michael. "Ultrafast molecular dynamics at surfaces." Thesis, University of Cambridge, 2007. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.612786.

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5

Moevius, Lisa. "Droplet dynamics on superhydrophobic surfaces." Thesis, University of Oxford, 2013. http://ora.ox.ac.uk/objects/uuid:52737169-86fa-41ef-abae-0883a67ecaad.

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Millions of years of evolution have led to a wealth of highly adapted functional surfaces in nature. Among the most fascinating are superhydrophobic surfaces which are highly water-repellent and shed drops very easily owing to their chemical hydrophobicity combined with micropatterning. Superhydrophobic materials have attracted a lot of attention due to their practical applications as ultra-low friction surfaces for ships and pipes, water harvesters, de-humidifiers and cooling systems. At small length scales, where surface tension dominates over gravity, these surfaces show a wealth of phenomena interesting to physicists, such as directional flow, rolling, and drop bouncing. This thesis focuses on two examples of dynamic drop interactions with micropatterned surfaces and studies them by means of a lattice Boltzmann simulation approach. Inspired by recent experiments, we investigate the phenomenon of the self-propelled bouncing of coalescing droplets. On highly hydrophobic patterned surfaces drop coalescence can lead to an out-of-plane jump of the composite drop. We discuss the importance of energy dissipation to the jumping process and identify an anisotropy of the jumping ability with respect to surface features. We show that Gibbs' pinning is the source of this anisotropy and explain how it leads to the inhibition of coalescence-induced jumping. The second example we study is the novel phenomenon of pancake bouncing. Conventionally, a drop falling onto a superhydrophobic surface spreads due to its inertia, retracts due to its surface tension, and bounces off the surface. Here we explain a different pathway to bouncing that has been observed in recent experiments: A drop may spread upon impact, but leave the surface whilst still in an elongated shape. This new behaviour, which occurs transiently for certain impact and surface parameters, is due to reversible liquid imbibition into the superhydrophobic substrate. We develop a theoretical model and test it on data from experiments and simulations. The theoretical model is used to explain pancake bouncing in detail.

6

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.

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Thanks to the peculiar electronic properties of gas-solid interfaces, surfaces play an important role in many chemical processes. In my thesis, I considered few different reactions at surfaces and addressed the problem of their description by means of quantum dynamical methods. In particular, the focus of the work is on the inclusion of surface motion in the dynamical models. This problem is very challenging for state-of-art quantum methods, due to the unfavorable scaling with the number of degrees of freedom. To avoid this computational limit a variety of methods were adopted, ranging from a static approach in a low dimensional Time Dependent Wave Packet (TDWP) calculations to a full dynamical description of dissipation in the framework of Multi-Configuration Time-Dependent Hartree method (MCTDH). I considered three different physical problems. The first one is the exothermic, collinearly-dominated Eley-Rideal H2 formation on graphite. In particular, I focused on the importance of the model used to describe the graphitic substrate, in light of the marked discrepancies present in available literature results. To this end, I considered the collinear reaction and computed the Potential Energy Surface (PES) for a number of different graphitic surface models using Density Functional Theory (DFT) for different dynamical regimes. I performed quantum dynamics with wave-packet techniques down to the cold collision energies relevant for the chemistry of the interstellar medium. Results show that the reactivity at moderate-to-high collision energies sensitively depends on the shape of the PES in the entrance channel, which in turn is related to the adopted surface model. At low energies I ruled out the presence of any barrier to reaction, thereby highlighting the importance of quantum reflection in limiting the reaction efficiency. In a second part of my work, I studied the effect of lattice displacement on the interaction of H2 with the Cu(111) surface using the Specific Reaction Parameter (SRP) approach to DFT. I systematically investigated how the motion of the surface atoms affects some features of the PES, such as the dissociation barrier height and the barrier geometry corresponding to some representative reaction pathways, and the anisotropy of the potential at these geometries. This analysis allowed the identification of the surface degrees of freedom that are likely to be most relevant for H2 dissociation. In particular, I found that the lattice coordinate displacements that have the largest effect on the H2/Cu(111) DFT-SRP barrier heights and locations concern the motion of the 1st layer and 2nd layer Cu atoms in the Z direction, and motion of the 1st layer atoms in the directions parallel to the surface. Whereas the first degree of freedom mostly affects the barrier geometry, the second and third motions can lower or raise the barrier height. The latter effect cannot be described with the usual surface oscillator dynamical models employed in the past to include surface motion, and its dynamical influence on the dissociative adsorption needs to be further investigated. In the third part of the thesis I addressed the problem of including dissipative effects in the reaction dynamics of hydrogen sticking and scattering on surfaces. I considered dissipative baths with different spectral properties and represented them with a linear chain of coupled harmonic oscillators, exploiting an equivalent effective-mode representation that has recently been developed. I studied the system dynamics with MCTDH, aiming on one hand to an accurate description of dissipation at a short time scale, and on the other hand to a simplified but qualitatively correct behavior of the long time dynamics. In this framework, I found a very useful scheme to represent the long time dynamics of the system without incurring in unwanted Poincaré's recurrences. I used this method to obtain the sticking probability of one hydrogen atom scattered by a simple one dimensional Morse potential. The methodology developed in this work is going to be extended to the more realistic problem of hydrogen sticking on graphitic surfaces.

7

Senga, Takehito. "Photodissociation dynamics of molecules on surfaces." Kyoto University, 2000. http://hdl.handle.net/2433/151508.

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本文データは平成22年度国立国会図書館の学位論文(博士)のデジタル化実施により作成された画像ファイルを基にpdf変換したものである
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

8

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.

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9

Collu, Maurizio. "Dynamics of marine vehicles with aerodynamic surfaces." Thesis, Cranfield University, 2008. http://dspace.lib.cranfield.ac.uk/handle/1826/7022.

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An assessment of the relative speeds and payload capacities of airborne and waterborne vehicles highlights a gap which can be usefully filled by a new vehicle concept, utilizing both hydrodynamic and aerodynamic forces. A high speed marine vehicle equipped with aerodynamic surfaces (called an AAMV, 'Aerodynamically Alleviated Marine Vehicle') is one such concept. The development of this type of vehicle requires a mathematical framework to characterize its dynamics taking account of both aerodynamic and hydrodynamic forces. This thesis presents the development of unified and consistent equations of equilibrium and equations of motion to predict the dynamic performance of such AAMV configurations. An overview of the models of dynamics developed for Wing In Ground effect 'WIGe' vehicles and high speed marine vehicles (planing craft) is given first. Starting from these models, a generic AAMV configuration is proposed and a kinematics framework is developed. Then, taking into account the aerodynamic, hydrostatic and hydrodynamic forces acting on the AAMV, equations of equilibrium are derived and solved. This is followed by deriving and solving the full equations of motion, using a small perturbation assumption. A static stability criterion, specific for the AAMV configuration, has been developed. This mathematical framework and its results are implemented in MATLAB and validated against theoretical and experimental data. The resultant capability for analysing novel AAMV configurations is presented through two parametric analysis. The analysis demonstrate that these models offer a powerful AAMV design tool.

10

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.

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11

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.

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12

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.

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13

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.

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14

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.

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Neste trabalho propomos uma investigação através de simulações de dinâmica molecular da água em contato com superfícies hidrofóbicas e hidrofílicas, tanto dentro de nanotubos funcionalizados quanto em membranas bi-dimensionais para dessalinização. No caso da água em contato com superfícies hidrofóbicas e hidrofílicas de nanotubos nós encontramos uma quebra na relação de Stokes-Einstein para a difusão e a viscosidade da água. Essa quebra ocorre para os menores nanotubos − em que pelo menos duas camadas de água formam-se, condição para deslizamento de camadas necessária para o cálculo da viscosidade. O mecanismo por trás deste comportamento é ditado pela estrutura da água confinada. Esse resultado indica que algumas das características observadas para a água dentro de nanotubos hidrofóbicos, como nanotubos de carbono na natureza, são únicas. Encontramos uma grande dependência da dinâmica e estrutura da água confinada com as características polares do nanotubo, principalmente para nanotubos com diâmetros menores que 1 nm. Ao variarmos a temperatura do sistema, observamos ainda uma forte dependência da estruturação das moléculas de água com a temperatura, a ponto de apresentar transições entre estados mais e menos ocupados Nossos resultados de dinâmica molecular também mostram que membranas contendo nanoporos com sítios hidrofílicos entre regiões hidrofóbicas podem apresentar grande fluxo de água e reduzido transporte de íons, o que torna esses materiais excelentes candidatos para sistemas de dessalinização e limpeza de metais pesados. Ao acrescentarmos um químico floculante (cloreto de ferro) à água salgada, encontramos resultados ainda melhores para a rejeição de sal pelas membranas nanoporosas. Todos esses resultados demonstram a importância do estudo das propriedades hidrofóbicas e hidrofílicas em interfaces aquosas. Em todos os casos, encontramos uma dependência inerente das propriedades de transporte da água com a característica polar da superfície de contato.
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.

15

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.

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16

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.

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17

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.

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18

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.

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19

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.

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20

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.

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21

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.

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22

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.

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Bulk phonon spectra for several noble metals have been investigated, and the results are being reported in this thesis. The parameters appearing in the semi empirical glue model, are fitted to several physical properties of the noble metals. The calculation of the surface structure and dynamics of (100), (110), and (111) surfaces of aluminum using molecular dynamics and an empirical many body interatomic potential is presented. The multilayer relaxation of these surfaces was calculated by use of simulated annealing. Surface phonon spectra at finite, low temperatures was calculated by means of time-dependent correlation functions. Results are compared with experimental measurements and other calculations.

23

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.

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Cette thèse se se compose de trois parties. La première partie est consacrée à l'étude des points périodiques des applications birationnelles des surfaces projectives. Nous montrons que toute application birationnelle de surface dont la croissance des degrés est exponentielle admet un ensemble de points périodiques Zariski dense. Dans la seconde partie, nous démontrons la conjecture de Mordell-Lang dynamique pour toute application polynomiale birationnelle du plan affine définie sur un corps de caractéristique nulle. Notre approche donne une nouvelle démonstration de cette conjecture pour les automorphismes polynomiaux du plan. Enfin la troisième partie porte sur un problème de géométrie affine inspiré par la généralisation au cas de toutes les applications polynomiales du plan affine de la conjecture de Mordell-Lang dynamique. Etant donné un ensemble fini S de valuations sur l'anneau de polynomes k[x,y] sur un corps algébriquement clos k triviales sur k, nous donnons une condition nécessaire et suffisante pour que le corps des fractions de l'intersection des anneaux de valuations de S avec k[x,y] soit de degré de transcendance 2 sur k
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

24

Shimizu, Yuuki. "Point vortex dynamics in background fields on surfaces." Doctoral thesis, Kyoto University, 2021. http://hdl.handle.net/2433/263431.

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25

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.

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The work presented in this thesis describes the results of Molecular Dynamics (MD) simulations applied to the interaction of silver clusters with graphite surfaces and some numerical and theoretical methods concerning the extension of MD simulations to longer time scales (hyper-MD). The first part of this thesis studies the implantation of clusters at normal incidence onto a graphite surface in order to determine the scaling of the penetration depth (PD) against the impact energy. A comparison with experimental results is made with good agreement. The main physical observations of the impact process are described and analysed. It is shown that there is a threshold impact velocity above which the linear dependence on PD on impact energy changes to a linear dependence on velocity. Implantation of silver clusters at oblique incidence is also considered. The second part of this work analyses the validity and feasibility of the three minimisation methods for the hyper-MD simulation method whereby time scales of an MD simulation can be extended. A correct mathematical basis for the iterative method is derived. It is found that one of the iterative methods, upon which hyper- NID is based, is very likely to fail in high-dimensional situations because it requires a too expensive convergence. Two new approximations to the hyper-MD approach are proposed, which reduce the computational effort considerably. Both approaches, although not exact, can help to search for some of the most likely transitions in the system. Some examples are given to illustrate this.

26

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.

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27

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.

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28

Soylemez, Emrecan. "Capillary Kinetics Between Multi Asperity Surfaces." Research Showcase @ CMU, 2014. http://repository.cmu.edu/dissertations/505.

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Capillary bridge formation between adjacent surfaces in humid environments is a ubiquitous phenomenon. Capillary forces are important in nature (granular materials, insect locomotion) and in technology (disk drives, adhesion). Although well studied in the equilibrium state, the dynamics of capillary formation merit further investigation. Here, we show that microcantilever crack healing experiments are a viable experimental technique for investigating the influence of capillary nucleation on crack healing between rough surfaces. To demonstrate the effects, a custom micromachine characterization system is built that allows for full environmental control (pressure, humidity, and gas composition) while retaining full micromachine characterization techniques (long working distance interferometry, electrical probe connectivity, actuation scripting capability). The system also includes an effective in situ surface plasma cleaning mechanism. The average spontaneous crack healing velocity, ̅, between plasma-cleaned hydrophilic polycrystalline silicon surfaces of nanoscale roughness is measured. A plot of ̅v versus energy release rate, G, reveals log-linear behavior, while the slope |d[log(v)]/dG| decreases with increasing relative humidity. An interface model that accounts for the nucleation time of water bridges by an activated process is developed to gain insight into the crack healing trends. This methodology enables us to gain insight into capillary bridge dynamics, with a goal of attaining a predictive capability for this important microelectromechanical systems (MEMS) reliability failure mechanism. A variety of alcohol vapors significantly reduce or perhaps eliminate wear in sliding micro-machined contacts. However, these vapors may increase adhesion due to the capillary forces. Equilibrium adhesion energies at various partial pressures are found for n-pentanol (long chain molecule) and ethanol (short chain molecule). For low partial pressures (p/ps=0.3), adhesion energy of n-pentanol is even larger than water.

29

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.

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30

Schmidt, Anke B. "Spin-dependent electron dynamics in front of ferromagnetic surfaces." München Verl. Dr. Hut, 2008. http://d-nb.info/98777607X/04.

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31

Skiadopoulos, George. "Modelling the dynamics of implied volatility smiles and surfaces." Thesis, University of Warwick, 1999. http://wrap.warwick.ac.uk/65194/.

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"Smile-consistent" no-arbitrage stochastic volatility models take today's option prices as given, and they let them to evolve stochastically in such a way as to preclude arbitrage. This allows standard options to be priced correctly, and enables exotic options to be valued and hedged relative to them. We study how to model the dynamics of implied volatilities, since this is a necessary prerequisite for the implementation of these models. First, we investigate the number and shape of shocks that move implied volatility smiles, by applying Principal Components Analysis. The technique is applied to two different metrics: the strike, and the moneyness. Three distinct criteria are used to determine the number of components to retain. Subsequently, we construct a "Procrustes" type rotation in order to interpret them. Second, we use the same methodology to identify the number and shape of shocks that move implied volatility surfaces. In both cases, we find that the number of shocks is the same (two), in both metrics. Their interpretation is a shift for the first one, and a Z-shaped for the second. The results have implications for both option pricing and hedging, and for the economics of option pricing. Finally, we propose a new and general method for constructing a "smile-consistent" no-arbitrage stochastic volatility model: the simulation of the implied risk-neutral distribution. An algorithm for the simulation is developed when the first two moments change over time. It can be implemented easily, and it is based on the idea of mixture of distributions. It can also be generalized to cases where more complicated forms for the mixture are assumed.

32

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.

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33

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.

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34

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.

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35

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.

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Анотація:

Chemistry
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

36

Maier, Sabine. "Contact dynamics from the atomic scale to nanostructured surfaces /." Basel : [s.n.], 2007. http://edoc.unibas.ch/diss/DissB_7790.

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37

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.

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Understanding interfacial interactions at the molecular level is important for interpreting and predicting the dynamics and mechanisms of all chemistry processes. A thorough understanding of the interaction dynamics and energy transfer between gas molecules and surfaces is essential for the study of various chemical reactions. The collisions of diatomic molecules on organic surfaces are crucial to the study of atmospheric chemistry. Molecular beam scattering experiments performed in ultra-high vacuum chambers provide insight into the dynamics of gas-surface interactions. Many questions remain to be answered in the study of gas-surface interfacial chemistry. For example, what affects the energy transfer between gas molecules and surfaces? How do intermolecular forces affect the interfacial interaction dynamics? We have approached these questions by scattering diatomic gas molecules from functionalized self-assembled monolayers (SAMs). Our results indicate that the intermolecular forces between gas molecules and surfaces play an important role in the energy transfer processes. Moreover, the stronger the intermolecular forces, the more often the incident molecules come into thermal equilibrium with the surface. Furthermore, most of the previous approaches toward understanding gas-surface interaction dynamics considered the interactions as independent incidents. By scattering O2, N2, CO and NO on both CH3- and OH- terminated SAM, we found a correlation between the gas-surface interactions and a bulk property, solubility. Both being strongly affected by intermolecular forces, the gas-surface energy transfer and solubility of gases in surface-similar solvents (water for OH-SAM, n-hexane for CH3-SAM) have a positive correlation. This correlation facilitates the understanding of interfacial dynamics at the molecular level, and helps predict the outcome of the similar-size gas collisions on surfaces.
Master of Science

38

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.

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Thesis (M. S.)--Civil and Environmental Engineering, Georgia Institute of Technology, 2010.
Committee Chair: Susan E. Burns; Committee Member: Glenn J. Rix; Committee Member: J. Carlos Santamarina. Part of the SMARTech Electronic Thesis and Dissertation Collection.

39

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.

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40

Menzel, Andreas. "Step dynamics measurements with time-resolved low energy electron diffraction." Diss., Georgia Institute of Technology, 2002. http://hdl.handle.net/1853/27870.

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41

Rodriguez-Fernandez, Alberto. "Classical dynamics of gas-surface scattering : fundamentals and applications." Thesis, Bordeaux, 2021. http://www.theses.fr/2021BORD0038.

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L’objet de cette thèse est l’étude théorique de processus réactifs et non réactifs se produisant à l’interface gaz-solide. Deux méthodes de trajectoires classiques, différentes et complémentaires, ont été utilisées afin de simuler la dynamique de ces processus. La première met en jeu un ensemble conséquent de trajectoires classiques obtenues en résolvant numériquement les équations de Hamilton sur une surface d’énergie potentielle (SEP) construite au préalable. Ces trajectoires sont pondérées par des poids statistiques conformément à deux contraintes semiclassiques: la pondération gaussienne et la correction d’adiabaticité. Cette approche, dans un esprit quantique, a été appliquée à la collision entre H2 et la surface de Pd(111). Dans un premier temps, nous nous sommes limités au cas où H2 se trouve dans son état rovibrationnel fondamental. Nous avons par la suite considéré ses états rotationnels excités. Il nous est alors apparu nécessaire de modifier la correction d’adiabaticité sur la base d’arguments semiclassiques rigoureux. Dans les deux cas, les prédictions des probabilités de collage et de réflexion résolues en états se sont avérées être en accord remarquable avec celles obtenues par des calculs quantiques exacts, contrairement aux prédictions classiques standards. L’approche classique dans un esprit quantique pourrait ainsi s’avérer d’une grande utilité pour les études à venir.La seconde méthode utilisée dans ce travail, connu sous le vocable de Ab-Initio Molecular Dynamics (AIMD), permet de calculer les forces entre noyaux à partir de la théorie de la fonctionnelle densité et d’en déduire classiquement leurs déplacements. Contrairement à l’approche précédente, l’AIMD n’exige pas la construction généralement difficile d’une SEP (le prix à payer, toutefois, est que le coût numérique de chaque trajectoire est nettement plus élevé qu’avec la méthode précédente). L’AIMD nous a permis d’étudier le processus de dissociation de H2 sur la surface de W(110). La fonctionnelle utilisée inclut un terme de van der Waals, qui provoque un accroissement de l’attraction à longue distance, compensé par une augmentation de la répulsion à courte distance. La combinaison des deux effets diminue de façon appréciable la probabilité de dissociation, alors en meilleur accord avec le résultat expérimental obtenu à l’aide d’une surface propre. Lorsque des atomes d’oxygène sont adsorbés au préalable sur la surface, la probabilité de dissociation chute considérablement. Cet effet est d’autant plus fort que la quantité d’oxygène adsorbé est forte. Un modèle de phase ordonnée a été utilisé afin d’expliquer l’absence de collage pour le taux de couverture Θ > 0.35 ML observé expérimentalement. Les atomes d’oxygène dévient les molécules H2 des étroits passages conduisant au collage en l’absence des atomes d’oxygène. Ceci élimine toute chance de collage pour de forts taux de recouvrement. En revanche, pour de faible taux, on s’attend à ce qu’une dynamique similaire à celle sur la surface propre se produise au dessus des atomes de tungstène, et à une distance suffisamment grande des atomes d’oxygène
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

42

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.

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43

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.

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44

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.

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45

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.

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46

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.

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Thesis (M.S.)--Massachusetts Institute of Technology, Dept. of Aeronautics and Astronautics, 1985.
MICROFICHE COPY AVAILABLE IN ARCHIVES AND AERO
Bibliography: leaves 93-94.
by Christopher Mark Greiner.
M.S.

47

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.

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Master of Science
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.

48

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.

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This thesis consists of four papers that concern error estimates for the Born-Oppenheimer molecular dynamics, and adaptive algorithms for the Car-Parrinello and Ehrenfest molecular dynamics. In Paper I, we study error estimates for the Born-Oppenheimer molecular dynamics with nearly crossing potential surfaces. The paper first proves an error estimate showing that the difference of the values of observables for the time-independent Schrödinger equation, with matrix valued potentials, and the values of observables for the ab initio Born-Oppenheimer molecular dynamics of the ground state depends on the probability to be in the excited states and the nuclei/electron mass ratio. Then we present a numerical method to determine the probability to be in the excited states, based on the Ehrenfest molecular dynamics, and stability analysis of a perturbed eigenvalue problem. In Paper II, we present an approach, motivated by the so called Landau-Zener probability estimation, to systematically choose the artificial electron mass parameters appearing in the Car-Parrinello and Ehrenfest molecular dynamics methods to approximate the Born-Oppenheimer molecular dynamics solutions. In Paper III, we extend the work presented in Paper II for a set of more general problems with more than two electron states. A main conclusion of Paper III is that it is necessary to resolve the near avoided conical intersections between all electron eigenvalue gaps, including gaps between the occupied states. In Paper IV, we numerically compare, using simple model problems, the Ehrenfest molecular dynamics using the adaptive mass algorithm proposed in Paper II and III and the Born-Oppenheimer molecular dynamics based on the so called purification of the density matrix method concluding that the Born-Oppenheimer molecular dynamics based on purification of density matrix method performed better in terms of computational efficiency.

QC 20161102

49

Slyusarenko, Kostyantyn. "Dynamics and disorder of nematic liquid crystals on aligning surfaces." Thesis, Montpellier 2, 2010. http://www.theses.fr/2010MON20066.

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L'objectif de cette thèse est d'étudier la dynamique et le désordre spatial de l'orientation de l'axe facile, d'un cristal liquide nématique. La première partie du manuscrit est consacrée à l'étude de la dynamique de l'axe facile. Cette dynamique est généralement décrite au niveau moléculaire par deux procédés différents impliquant un mécanisme d'adsorption / désorption (AD) à la surface et la relaxation conformationelle d'un polymère. Nous avons élaboré une expérience et un modèle originaux capables de séparer l'influence de ces deux mécanismes microscopiques. Dans la deuxième partie, nous avons caractérisé statistiquement le désordre orientationnel de l'axe de facile pour différentes couches d'ancrage. Le désordre a des propriétés universelles, c'est à dire qu'il est le même sur toutes les surface analysées. Nous avons ensuite construit un modèle basé sur le « quenching » en surface des fluctuations nématique orientationnelles causé par le processus d'AD. Dans la dernière partie, nous avons mis en place une méthode avec une résolution spatiale et temporelle capable de capturer l'orientation moyenne de l'axe facile et sa distribution spatiale en fonction du temps. Nous montrons que le glissement de l'axe facile moyen se produit avec un changement relativement faible de son désordre spatial
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

50

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.

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Дисертації з теми "Dynamics of surfaces"

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