Dynamic characterization of cellulose nanofibrils in sheared and extended semi-dilute dispersions

New materials made through controlled assembly of dispersed cellulose nanofibrils (CNF) has the potential to develop into biobased competitors to some of the highest performing materials today. The performance of these new cellulose materials depends on how easily CNF alignment can be controlled with hydrodynamic forces, which are always in competition with a different process driving the system towards isotropy, called rotary diffusion. In this work, we present a flow-stop experiment using polarized optical microscopy (POM) to study the rotary diffusion of CNF dispersions in process relevant flows and concentrations. This is combined with small angle X-ray scattering (SAXS) experiments to analyze the true orientation distribution function (ODF) of the flowing fibrils. It is found that the rotary diffusion process of CNF occurs at multiple time scales, where the fastest scale seems to be dependent on the deformation history of the dispersion before the stop. At the same time, the hypothesis that rotary diffusion is dependent on the initial ODF does not hold as the same distribution can result in different diffusion time scales. The rotary diffusion is found to be faster in flows dominated by shear compared to pure extensional flows. Furthermore, the experimental setup can be used to quickly characterize the dynamic properties of flowing CNF and thus aid in determining the quality of the dispersion and its usability in material processes.Comment: 45 pages, 13 figure

A Variational Approach for Minimizing Lennard-Jones Energies

A variational method for computing conformational properties of molecules with Lennard-Jones potentials for the monomer-monomer interactions is presented. The approach is tailored to deal with angular degrees of freedom, {\it rotors}, and consists in the iterative solution of a set of deterministic equations with annealing in temperature. The singular short-distance behaviour of the Lennard-Jones potential is adiabatically switched on in order to obtain stable convergence. As testbeds for the approach two distinct ensembles of molecules are used, characterized by a roughly dense-packed ore a more elongated ground state. For the latter, problems are generated from natural frequencies of occurrence of amino acids and phenomenologically determined potential parameters; they seem to represent less disorder than was previously assumed in synthetic protein studies. For the dense-packed problems in particular, the variational algorithm clearly outperforms a gradient descent method in terms of minimal energies. Although it cannot compete with a careful simulating annealing algorithm, the variational approach requires only a tiny fraction of the computer time. Issues and results when applying the method to polyelectrolytes at a finite temperature are also briefly discussed.Comment: 14 pages, uuencoded compressed postscript fil

Graph Annotations in Modeling Complex Network Topologies

The coarsest approximation of the structure of a complex network, such as the Internet, is a simple undirected unweighted graph. This approximation, however, loses too much detail. In reality, objects represented by vertices and edges in such a graph possess some non-trivial internal structure that varies across and differentiates among distinct types of links or nodes. In this work, we abstract such additional information as network annotations. We introduce a network topology modeling framework that treats annotations as an extended correlation profile of a network. Assuming we have this profile measured for a given network, we present an algorithm to rescale it in order to construct networks of varying size that still reproduce the original measured annotation profile. Using this methodology, we accurately capture the network properties essential for realistic simulations of network applications and protocols, or any other simulations involving complex network topologies, including modeling and simulation of network evolution. We apply our approach to the Autonomous System (AS) topology of the Internet annotated with business relationships between ASs. This topology captures the large-scale structure of the Internet. In depth understanding of this structure and tools to model it are cornerstones of research on future Internet architectures and designs. We find that our techniques are able to accurately capture the structure of annotation correlations within this topology, thus reproducing a number of its important properties in synthetically-generated random graphs

On the Segregation Phenomenon in Complex Langevin Simulation

In the numerical simulation of certain field theoretical models, the complex Langevin simulation has been believed to fail due to the violation of ergodicity. We give a detailed analysis of this problem based on a toy model with one degree of freedom ($S=-\beta\cos\theta$). We find that the failure is not due to the defect of complex Langevin simulation itself, but rather to the way how one treats the singularity appearing in the drift force. An effective algorithm is proposed by which one can simulate the ${1/\beta}$ behaviour of the expectation value $$ in the small $\beta$ limit.Comment: (20 pages + 8 figures on request). Siegen Si-93-8, Tokuyama TKYM-93-

Non-Hermitian Hamiltonians in field theory

This thesis is centred around the role of non-Hermitian Hamiltonians in Physics both at the quantum and classical levels. In our investigations of two-level models we demonstrate [1] the phenomenon of fast transitions developed in the PT -symmetric quantum brachistochrone problem may in fact be attributed to the non-Hermiticity of evolution operator used, rather than to its invariance under PT operation. Transition probabilities are calculated for Hamiltonians which explicitly violate PT -symmetry. When it comes to Hilbert spaces of infinite dimension, starting with non-Hermitian Hamiltonians expressed as linear and quadratic combinations of the generators of the su(1; 1) Lie algebra, we construct [2] Hermitian partners in the same similarity class. Alongside, metrics with respect to which the original Hamiltonians are Hermitian are also constructed, allowing to assign meaning to a large class of non-Hermitian Hamiltonians possessing real spectra. The finding of exact results to establish the physical acceptability of other non-Hermitian models may be pursued by other means, especially if the system of interest cannot be expressed in terms of Lie algebraic elements. We also employ [3] a representation of the canonical commutation relations for position and momentum operators in terms of real-valued functions and a noncommutative product rule of differential form. Besides exact solutions, we also compute in a perturbative fashion metrics and isospectral partners for systems of physical interest. Classically, our efforts were concentrated on integrable models presenting PT - symmetry. Because the latter can also establish the reality of energies in classical systems described by Hamiltonian functions, we search for new families of nonlinear differential equations for which the presence of hidden symmetries allows one to assemble exact solutions. We use [4] the Painleve test to check whether deformations of integrable systems preserve integrability. Moreover we compare [5] integrable deformed models, which are thus likely to possess soliton solutions, to a broader class of systems presenting compacton solutions. Finally we study [6] the pole structure of certain real valued nonlinear integrable systems and establish that they behave as interacting particles whose motion can be extended to the complex plane in a PT -symmetric way.EThOS - Electronic Theses Online ServiceGBUnited Kingdo

Complex Probabilities on R^N as Real Probabilities on C^N and an Application to Path Integrals

We establish a necessary and sufficient condition for averages over complex valued weight functions on R^N to be represented as statistical averages over real, non-negative probability weights on C^N. Using this result, we show that many path-integrals for time-ordered expectation values of bosonic degrees of freedom in real-valued time can be expressed as statistical averages over ensembles of paths with complex-valued coordinates, and then speculate on possible consequences of this result for the relation between quantum and classical mechanics.Comment: 4 pages, 0 figure