Semi-algebraic methods for symbolic analysis of complex reaction networks

The identification of chemical mechanism that can exhibit oscillatory phenomena in reaction networks are currently of intense interest. In particular, the parametric question of the existence of Hopf bifurcations has gained increasing popularity due to its relation to the oscillatory behavior around the fixed points. However, the detection of oscillations in high-dimensional systems and systems with constraints by the available symbolic methods has proven to be difficult. The development of new efficient methods are therefore required to tackle the complexity caused by the high-dimensionality and non-linearity of these systems. In this thesis, we mainly present efficient algorithmic methods to detect Hopf bifurcation fixed points in (bio)-chemical reaction networks with symbolic rate constants, thereby yielding information about their oscillatory behavior of the networks. The methods use the representations of the systems on convex coordinates that arise from stoichiometric network analysis. One of the methods called HoCoQ reduces the problem of determining the existence of Hopf bifurcation fixed points to a first-order formula over the ordered field of the reals that can then be solved using computational-logic packages. The second method called HoCaT uses ideas from tropical geometry to formulate a more efficient method that is incomplete in theory but worked very well for the attempted high-dimensional models involving more than 20 chemical species. The instability of reaction networks may lead to the oscillatory behaviour. Therefore, we investigate some criterions for their stability using convex coordinates and quantifier elimination techniques. We also study Muldowney's extension of the classical Bendixson-Dulac criterion for excluding periodic orbits to higher dimensions for polynomial vector fields and we discuss the use of simple conservation constraints and the use of parametric constraints for describing simple convex polytopes on which periodic orbits can be excluded by Muldowney's criteria. All developed algorithms have been integrated into a common software framework called PoCaB (platform to explore bio- chemical reaction networks by algebraic methods) allowing for automated computation workflows from the problem descriptions. PoCaB also contains a database for the algebraic entities computed from the models of chemical reaction networks.

On Connection, Linearization and Duplication Coefficients of Classical Orthogonal Polynomials

In this work, we have mainly achieved the following: 1. we provide a review of the main methods used for the computation of the connection and linearization coefficients between orthogonal polynomials of a continuous variable, moreover using a new approach, the duplication problem of these polynomial families is solved; 2. we review the main methods used for the computation of the connection and linearization coefficients of orthogonal polynomials of a discrete variable, we solve the duplication and linearization problem of all orthogonal polynomials of a discrete variable; 3. we propose a method to generate the connection, linearization and duplication coefficients for q-orthogonal polynomials; 4. we propose a unified method to obtain these coefficients in a generic way for orthogonal polynomials on quadratic and q-quadratic lattices. Our algorithmic approach to compute linearization, connection and duplication coefficients is based on the one used by Koepf and Schmersau and on the NaViMa algorithm. Our main technique is to use explicit formulas for structural identities of classical orthogonal polynomial systems. We find our results by an application of computer algebra. The major algorithmic tools for our development are Zeilberger’s algorithm, q-Zeilberger’s algorithm, the Petkovšek-van-Hoeij algorithm, the q-Petkovšek-van-Hoeij algorithm, and Algorithm 2.2, p. 20 of Koepf's book "Hypergeometric Summation" and it q-analogue.

Controlling the transport of an ion: classical and quantum mechanical solutions

The accurate transport of an ion over macroscopic distances represents a challenging control problem due to the different length and time scales that enter and the experimental limitations on the controls that need to be accounted for. Here, we investigate the performance of different control techniques for ion transport in state-of-the-art segmented miniaturized ion traps. We employ numerical optimization of classical trajectories and quantum wavepacket propagation as well as analytical solutions derived from invariant based inverse engineering and geometric optimal control. The applicability of each of the control methods depends on the length and time scales of the transport. Our comprehensive set of tools allows us make a number of observations. We find that accurate shuttling can be performed with operation times below the trap oscillation period. The maximum speed is limited by the maximum acceleration that can be exerted on the ion. When using controls obtained from classical dynamics for wavepacket propagation, wavepacket squeezing is the only quantum effect that comes into play for a large range of trapping parameters. We show that this can be corrected by a compensating force derived from invariant based inverse engineering, without a significant increase in the operation time.