Global ETD Search

1	Molecular Dynamics Simulations of Stimuli-Responsive Polymers Sharma, Arjun 16 December 2016 (has links) Polymers that undergo dramatic changes in structural conformations in response to numerous stimuli such as temperature, pH, electric and magnetic fields, light inten- sity, biological molecules, and solvent polarity, are known as stimuli-responsive or ”smart” polymers. There is a broad range of very promising applications of these materials in catalysis, environmental remediation, sensors or actuator systems, and as delivery systems of therapeutic agents. Researchers have been trying to mimic smart polymers based on properties of polymers found in nature such as proteins, carbohydrates and nucleic acids. Novel bio-compatible polymers with a variety of chemical functional groups, diverse topologies, and cross-linking patterns with the ability to self-assemble in vivo are being engineered. Experimental and theoretical studies indicate that the thermodynamic properties relating to the hydrophobic effects play a pivotal role in determining the self-assembly process in smart polymers. At the same time, computational approaches based on simulation and modeling provide an understanding of this phenomenon on the micro- scopic level. Building empirical models based on statistical mechanics methods and simulation data helps to design polymeric materials with desirable traits. My research is mainly focused on investigating physicochemical characteristics of stimuli-responsive polymers under different conditions. I used atomistic molecular dynamics simulations to investigate these effects on polymer conformation. Given the size and complexity of our polymeric systems, we employed Graphical Process- ing Units (GPU) and enhanced sampling techniques such as REDS2 to increase the sampling time. These methods allow for the study of polymeric structural dynamics in solvents of varying polarity and in human skin epidermis. Our constant pH simulation of poly(methacrylic acid) revealed that the overall response is made up of local and global structural changes. The local structural re- sponse depends on the tacticity of the polymer, which leads to distinct cooperative effects for polymers with varying stereochemistry. Such simulations help to under- stand the principal driving forces behind the mechanism of self-assembly processes.
2	Relaxation phenomena during non-equilibrium growth Chou, Yen-Liang 31 August 2011 (has links) The surface width, a global quantity that depends on time, is used to characterize the temporal evolution of growing surfaces. One of the most successful concepts for describing the property of the surface width is the famous Family-Vicsek scaling relation. We discuss an extended scaling relation that yields a complete description for various growth models. For two linear Langevin equations, namely the Edwards-Wilkinson equation and the Mullins-Herring equation, we furthermore study analytically the behavior of global quantities related to the surface width or to a quantity which is conjugated to the diffusion constant. The global quantities depend in a non-trivial way on two different times. We discuss the dynamical scaling forms of global correlation and response functions. For global functions related to the surface width, we show that the scaling behavior of the response can depend on how the system is perturbed. Different dynamic regimes, characterized by a power-law or by an exponential relaxation, are identified, and a dynamic phase diagram is constructed. We discuss global fluctuation-dissipation ratios and how to use them for the characterization of non-equilibrium growth processes. We also numerically study the same two-time quantities for the non-linear Kardar-Parisi-Zhang equation. For global functions related to the quantity which is conjugated to the diffusion constant of the linear Langevin equations, we show that the integrated response is proportional to the correlation in the linear response regime. In the aging regime, the autocorrelation and autoresponse exponents are identical and the aging exponent for the response is equal to the aging exponent for the correlation. We investigate the non-equilibrium fluctuation-dissipation theorem for non-equilibrium states based on this quantity. In the non-linear response regime a certain dissipation-fluctuation ratio approximates unity for small waiting times but approaches the ratio of perturbed and unperturbed diffusion constants for larger waiting times. / Ph. D. response function correlation function surface growth processes dynamic scaling kinetic roughening
3	Fractional Fourier Transform and Scaling Problem in Signals and Images Maddukuri, Achyutha Ramarao January 2018 (has links) Context: We identify a material or thing that can be seen and touched in the world as having structures at both coarser and finer levels of scale. Scaling problem presents in a branch of science concerned with the description, prediction understanding of natural phenomena and visual arts. A moon, for instance, may appear as having a roughly round shape is much larger than stars when seen from the earth. In the closer look, the moon is much smaller than the stars. The fact that objects in the world appear in different ways depending upon the scale of observation has important implications when analyzing measured data, such as images, with automatic methods [1]. The type of information we are seeking from a one-dimensional signal or two-dimensional image is only possible when we have the right amount of scale for the structure of an image or signal data. In many modern applications, the right scale need not be obvious at all, and we all need a complete mathematical analysis on this scaling problem. This thesis is shown how a mathematical theory is formulated when data or signal is describing at different scales. Objectives: The subtle patterns deforming in data that can foretell of a scaling problem? The main objectives of this thesis are to address the dynamic scaling pattern problem in computers and study the different methods, described in the latest issue of Science, are designed to identify the patterns in data. Method: The research methodology used in this thesis is the Fractional Fourier Transform. To recognize the pattern for a different level of scale to one or many components, we take the position and size of the object and perform the transform operation in any transform angle and deform the component by changing to another angle which influences the frequency, phase, and magnitude. Results: We show that manipulation of Fractional Fourier transform can be used as a pattern recognition system. The introduced model has the flexibility to encode patterns to both time and frequency domain. We present a detailed structure of a dynamic pattern scaling problem. Furthermore, we show successful recognition results even though one or many components deformed to different levels using one-dimensional and two-dimensional patterns. Conclusions: The proposed algorithm FrFT has shown some advantages over traditional FFT due to its competitive performance in studying the pattern changes. This research work investigated that simulating the dynamic pattern scaling problem using FrFT. The Fractional Fourier transform does not do the scaling. Manipulating the Fractional Fourier transform can be helpful in perceiving the pattern changes. We cannot control the deformation but changing the parameters allow us to see what is happening in time and frequency domain. Dynamic scaling Fractional Fourier transform Fourier transform Pattern recognition Signal and Image change detection Engineering and Technology Teknik och teknologier
4	Non-Equilibrium Disordering Processes In binary Systems Due to an Active Agent Triampo, Wannapong 11 April 2001 (has links) In this thesis, we study the kinetic disordering of systems interacting with an agent or a walker. Our studies divide naturally into two classes: for the first, the dynamics of the walker conserves the total magnetization of the system, for the second, it does not. These distinct dynamics are investigated in part I and II respectively. In part I, we investigate the disordering of an initially phase-segregated binary alloy due to a highly mobile vacancy which exchanges with the alloy atoms. This dynamics clearly conserves the total magnetization. We distinguish three versions of dynamic rules for the vacancy motion, namely a pure random walk , an "active" and a biased walk. For the random walk case, we review and reproduce earlier work by Z. Toroczkai et. al., [9] which will serve as our base-line. To test the robustness of these findings and to make our model more accessible to experimental studies, we investigated the effects of finite temperatures ("active walks") as well as external fields (biased walks). To monitor the disordering process, we define a suitable disorder parameter, namely the number of broken bonds, which we study as a function of time, system size and vacancy number. Using Monte Carlo simulations and a coarse-grained field theory, we observe that the disordering process exhibits three well separated temporal regimes. We show that the later stages exhibit dynamic scaling, characterized by a set of exponents and scaling functions. For the random and the biased case, these exponents and scaling functions are computed analytically in excellent agreement with the simulation results. The exponents are remarkably universal. We conclude this part with some comments on the early stage, the interfacial roughness and other related features. In part II, we introduce a model of binary data corruption induced by a Brownian agent or random walker. Here, the magnetization is not conserved, being related to the density of corrupted bits ρ. Using both continuum theory and computer simulations, we study the average density of corrupted bits, and the associated density-density correlation function, as well as several other related quantities. In the second half, we extend our investigations in three main directions which allow us to make closer contact with real binary systems. These are i) a detailed analysis of two dimensions, ii) the case of competing agents, and iii) the cases of asymmetric and quenched random couplings. Our analytic results are in good agreement with simulation results. The remarkable finding of this study is the robustness of the phenomenological model which provides us with the tool, continuum theory, to understand the nature of such a simple model. / Ph. D. Vacancy-mediated dynamics Non-equilibrium processes Monte Carlo Brownian motion Dynamic scaling Random walk Disordering process Mean-field theory Ising model Data corruption
5	Dynamic Stability and Handling Qualities of Small Unmanned-Aerial-Vehicles UNMANNED-AERIAL-VEHICLES Foster, Tyler Michael 07 December 2004 (has links) (PDF) General aircraft dynamic stability theory was used to predict the natural frequencies, damping ratios and time constants of the dynamic modes for three specific small UAVs with wingspans on the scale from 0.6 meters to 1.2 meters. Using USAF DatCom methods, a spreadsheet program for predicting the dynamic stability and handling qualities of small UAVs was created for use in the design stage of new small UAV concept development. This program was verified by inputting data for a Cessna-182, and by then comparing the program output with that of a similar program developed by DAR Corporation. Predictions with acceptable errors were made for all of the dynamic modes except for the spiral mode. The design tool was also used to verify and develop dynamic stability and handling qualities design guidelines for small UAV designers. Using this design tool, it was observed that small UAVs tend to exhibit higher natural frequencies of oscillation for all of the dynamic modes. Comparing the program outputs with military handling qualities specifications, the small UAVs at standard configurations fell outside the range of acceptable handling qualities for short-period mode natural frequency, even though multiple test pilots rated the flying qualities as acceptable. Using dynamic scaling methods to adjust the current military standards for the short period mode, a new scale was proposed specifically for small UAVs. This scale was verified by conducting flight tests of three small UAVs at various configurations until poor handling qualities were observed. These transitions were observed to occur at approximately the boundary predicted by the new, adjusted scale. Unmanned-Aerial-Vehicles UAVs UAV Dynamic Stability Static Stability Handling Qualities Flying Qualities USAF DatCom MIL-F-8785C Dynamic Scaling short period phugoid dutch-roll spiral roll Mechanical Engineering
6	Critical Behavior and Crossover Effects in the Properties of Binary and Ternary Mixtures and Verification of the Dynamic Scaling Conception / Kritisches Verhalten und Crossover Effekte in den Eigenschaften Binärer und Ternärer Gemische sowie Verifizierung des Konzeptes der Dynamischen Skalierung Iwanowski, Ireneusz 07 November 2007 (has links) No description available. 530 Physik RR 000 RRJ 000 RRQ 000 RHH 150 RJT 340 RJT 500 RJT 420 RJT 000 Mathematics and Natural Science kritische Gemische binäre Flüssigkeiten ternäre Flüssigkeiten dynamische Skalierungsfunktion Ultraschallabsorptionsverfahren Spektroskopie dynamische Lichtstreuung Relaxationsrate charakteristische Relaxationsrate kritische Verlangsamung chemische Relaxation critical mixture binary mixture ternary mixture system Bhattacharjee-Ferrell crossover theory dynamic scaling function ultrasonic spectroscopy dynamic light scattering relaxation rate characteristic relaxation rate critical slowing down chemical relaxation surface tension Debye col point plait point 33.69 33.30 33.25 33.05 33.07

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