Stationary waves on nonlinear quantum graphs: General framework and canonical perturbation theory

In this paper we present a general framework for solving the stationary nonlinear Schr\"odinger equation (NLSE) on a network of one-dimensional wires modelled by a metric graph with suitable matching conditions at the vertices. A formal solution is given that expresses the wave function and its derivative at one end of an edge (wire) nonlinearly in terms of the values at the other end. For the cubic NLSE this nonlinear transfer operation can be expressed explicitly in terms of Jacobi elliptic functions. Its application reduces the problem of solving the corresponding set of coupled ordinary nonlinear differential equations to a finite set of nonlinear algebraic equations. For sufficiently small amplitudes we use canonical perturbation theory which makes it possible to extract the leading nonlinear corrections over large distances.Comment: 26 page

Exploration of Reaction Pathways and Chemical Transformation Networks

For the investigation of chemical reaction networks, the identification of all relevant intermediates and elementary reactions is mandatory. Many algorithmic approaches exist that perform explorations efficiently and automatedly. These approaches differ in their application range, the level of completeness of the exploration, as well as the amount of heuristics and human intervention required. Here, we describe and compare the different approaches based on these criteria. Future directions leveraging the strengths of chemical heuristics, human interaction, and physical rigor are discussed.Comment: 48 pages, 4 figure

The Michaelis-Menten-Stueckelberg Theorem

We study chemical reactions with complex mechanisms under two assumptions: (i) intermediates are present in small amounts (this is the quasi-steady-state hypothesis or QSS) and (ii) they are in equilibrium relations with substrates (this is the quasiequilibrium hypothesis or QE). Under these assumptions, we prove the generalized mass action law together with the basic relations between kinetic factors, which are sufficient for the positivity of the entropy production but hold even without microreversibility, when the detailed balance is not applicable. Even though QE and QSS produce useful approximations by themselves, only the combination of these assumptions can render the possibility beyond the "rarefied gas" limit or the "molecular chaos" hypotheses. We do not use any a priori form of the kinetic law for the chemical reactions and describe their equilibria by thermodynamic relations. The transformations of the intermediate compounds can be described by the Markov kinetics because of their low density ({\em low density of elementary events}). This combination of assumptions was introduced by Michaelis and Menten in 1913. In 1952, Stueckelberg used the same assumptions for the gas kinetics and produced the remarkable semi-detailed balance relations between collision rates in the Boltzmann equation that are weaker than the detailed balance conditions but are still sufficient for the Boltzmann $H$-theorem to be valid. Our results are obtained within the Michaelis-Menten-Stueckelbeg conceptual framework.Comment: 54 pages, the final version; correction of a misprint in Attachment

Towards an embedding of Graph Transformation in Intuitionistic Linear Logic

Linear logics have been shown to be able to embed both rewriting-based approaches and process calculi in a single, declarative framework. In this paper we are exploring the embedding of double-pushout graph transformations into quantified linear logic, leading to a Curry-Howard style isomorphism between graphs and transformations on one hand, formulas and proof terms on the other. With linear implication representing rules and reachability of graphs, and the tensor modelling parallel composition of graphs and transformations, we obtain a language able to encode graph transformation systems and their computations as well as reason about their properties