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Stefan Müller

Publications and source records attributed to Stefan Müller.

At least 55 records · Page 3Linked to original sources
arXiv2017

Data driven problems in elasticity

We consider a new class of problems in elasticity, referred to as Data-Driven problems, defined on the space of strain-stress field pairs, or phase space. The problem consists of minimizing the distance between a given material data set and the subspace of compatible strain fields and stress fields in equilibrium. We find that the classical solutions are recovered in the case of linear elasticity. We identify conditions for convergence of Data-Driven solutions corresponding to sequences of ap- proximating material data sets. Specialization to constant material data set sequences in turn establishes an appropriate notion of relaxation. We find that relaxation within this Data-Driven framework is fundamentally different from the classical relaxation of energy functions. For instance, we show that in the Data-Driven framework the relaxation of a bistable material leads to material data sets that are not graphs.

math.AP↗
arXiv2017

Oxygen-vacancy driven electron localization and itinerancy in rutile-based TiO$_2$

Oxygen-deficient TiO$_2$ in the rutile structure as well as the Ti$_3$O$_5$ Magn{é}li phase is investigated within the charge self-consistent combination of density functional theory (DFT) with dynamical mean-field theory (DMFT). It is shown that an isolated oxygen vacancy (V$_{\rm O}$) in titanium dioxide is not sufficient to metallize the system at low temperatures. In a semiconducting phase, an in-gap state is identified at $\varepsilon_{\rm IG}^{\hfill}\sim -0.75\,$eV\, in excellent agreement with experimental data. Band-like impurity levels, resulting from a threefold V$_{\rm O}$-Ti coordination as well as entangled $(t_{2g},e_g)$ states, become localized due to site-dependent electronic correlations. Charge localization and strong orbital polarization occur in the V$_{\rm O}$-near Ti ions, which details can be modified by a variation of the correlated subspace. At higher oxygen vacancy concentration, a correlated metal is stabilized in the Magn{é}li phase. A V$_{\rm O}$-defect rutile structure of identical stoichiometry shows key differences in the orbital-resolved character and the spectral properties. Charge disproportionation is vital in the oxygen-deficient compounds, but obvious metal-insulator transitions driven or sustained by charge order are not identified.

cond-mat.mtrl-sci↗
arXiv2017

$C^0$-characterization of symplectic and contact embeddings and Lagrangian rigidity

We present a novel $C^0$-characterization of symplectic embeddings and diffeomorphisms in terms of Lagrangian embeddings. Our approach is based on the shape invariant, which was discovered by J.-C. Sikorav and Y. Eliashberg, intersection theory and the displacement energy of Lagrangian submanifolds, and the fact that non-Lagrangian submanifolds can be displaced immediately. This characterization gives rise to a new proof of $C^0$-rigidity of symplectic embeddings and diffeomorphisms. The various manifestations of Lagrangian rigidity that are used in our arguments come from $J$-holomorphic curve methods. An advantage of our techniques is that they can be adapted to a $C^0$-characterization of contact embeddings and diffeomorphisms in terms of coisotropic (or pre-Lagrangian) embeddings, which in turn leads to a proof of $C^0$-rigidity of contact embeddings and diffeomorphisms. We give a detailed treatment of the shape invariants of symplectic and contact manifolds, and demonstrate that shape is often a natural language in symplectic and contact topology. We consider homeomorphisms that preserve shape, and propose a hierarchy of notions of Lagrangian topological submanifold. Moreover, we discuss shape related necessary and sufficient conditions for symplectic and contact embeddings, and define a symplectic capacity from the shape.

math.SG↗
arXiv2017

$J$-holomorphic disks with pre-Lagrangian boundary conditions

The purpose of this paper is to carry out a classical construction of a non-constant holomorphic disk with boundary on (the suspension of) a Lagrangian submanifold in $\mathbb{R}^{2 n}$ in the case the Lagrangian is the lift of a coisotropic (a.k.a. pre-Lagrangian) submanifold in (a subset $U$ of) $\mathbb{R}^{2 n - 1}$. We show that the positive lower and finite upper bounds for the area of such a disk (which are due to M. Gromov and J.-C. Sikorav and F. Laudenbach-Sikorav for general Lagrangians) depend on the coisotropic submanifold only but not on its lift to the symplectization. The main application is to a $C^0$-characterization of contact embeddings in terms of coisotropic embeddings in another paper by the present author. Moreover, we prove a version of Gromov's non-existence of exact Lagrangian embeddings into standard $\mathbb{R}^{2 n}$ for coisotropic embeddings into $S^1 \times \mathbb{R}^{2 n}$. This allows us to distinguish different contact structures on the latter by means of the (modified) contact shape invariant. As in the general Lagrangian case, all of the existence results are based on Gromov's theory of $J$-holomorphic curves and his compactness theorem (or persistence principle). Analytical difficulties arise mainly at the ends of the cone $\mathbb{R}_+ \times U$.

math.SG↗
arXiv2016

On global stability of the Lotka reactions with generalized mass-action kinetics

Chemical reaction networks with generalized mass-action kinetics lead to power-law dynamical systems. As a simple example, we consider the Lotka reactions with two chemical species and arbitrary power-law kinetics. We study existence, uniqueness, and stability of the positive equilibrium, in particular, we characterize its global asymptotic stability in terms of the kinetic orders.

math.DS↗
arXiv2016

Strict Convexity of the Surface Tension for Non-convex Potentials

We study gradient models on the lattice $\mathbb{Z}^d$ with non-convex interactions. These Gibbs fields (lattice models with continuous spin) emerge in various branches of physics and mathematics. In quantum field theory they appear as massless field theories. Even though our motivation stems from considering vector valued fields as displacements for atoms of crystal structures and the study of the Cauchy-Born rule for these models, our attention here is mostly devoted to interfaces, with the gradient field as an \emph{effective} interface interaction. In this case we prove the strict convexity of the surface tension (interface free energy) for low temperatures and sufficiently small interface tilts using muli-scale (renormalisation group analysis) techniques following the approach of Brydges and coworkers \cite{B07}. This is a complement to the study of the high temperature regime in \cite{CDM09} and it is an extension of Funaki and Spohn's result \cite{FS97} valid for strictly convex interactions.

math-ph↗
arXiv2016

Elementary vectors and conformal sums in polyhedral geometry and their relevance for metabolic pathway analysis

A fundamental result in metabolic pathway analysis states that every flux mode can be decomposed into a sum of elementary modes. However, only a decomposition without cancelations is biochemically meaningful, since a reversible reaction cannot have different directions in the contributing elementary modes. This essential requirement has been largely overlooked by the metabolic pathway community. Indeed, every flux mode can be decomposed into elementary modes without cancelations. The result is an immediate consequence of a theorem by Rockafellar which states that every element of a linear subspace is a conformal sum (a sum without cancelations) of elementary vectors (support-minimal vectors). In this work, we extend the theorem, first to "subspace cones" and then to general polyhedral cones and polyhedra. Thereby, we refine Minkowski's and Carathéodory's theorems, two fundamental results in polyhedral geometry. We note that, in general, elementary vectors need not be support-minimal, in fact, they are conformally non-decomposable and form a unique minimal set of conformal generators. Our treatment is mathematically rigorous, but suitable for systems biologists, since we give self-contained proofs for our results and use concepts motivated by metabolic pathway analysis. In particular, we study cones defined by linear subspaces and nonnegativity conditions - like the flux cone - and use them to analyze general polyhedral cones and polyhedra. Finally, we review applications of elementary vectors and conformal sums in metabolic pathway analysis.

math.MG↗
arXiv2015

Energy Bounds for a Compressed Elastic Film on a Substrate

We study pattern formation in a compressed elastic film which delaminates from a substrate. Our key tool is the determination of rigorous upper and lower bounds on the minimum value of a suitable energy functional. The energy consists of two parts, describing the two main physical effects. The first part represents the elastic energy of the film, which is approximated using the von Kármán plate theory. The second part represents the fracture or delamination energy, which is approximated using the Griffith model of fracture. A simpler model containing the first term alone was previously studied with similar methods by several authors, assuming that the delaminated region is fixed. We include the fracture term, transforming the elastic minimization into a free-boundary problem, and opening the way for patterns which result from the interplay of elasticity and delamination. After rescaling, the energy depends on only two parameters: the rescaled film thickness, $σ$, and a measure of the bonding strength between the film and substrate, $γ$. We prove upper bounds on the minimum energy of the form $σ^a γ^b$ and find that there are four different parameter regimes corresponding to different values of $a$ and $b$ and to different folding patterns of the film. In some cases the upper bounds are attained by self-similar folding patterns as observed in experiments. Moreover, for two of the four parameter regimes we prove matching, optimal lower bounds.

math.AP↗
arXiv2015

Folding patterns in partially delaminated thin films

Michael Ortiz and Gustavo Gioia showed in the 90s that the complex patterns arising in compressed elastic films can be analyzed within the context of the calculus of variations. Their initial work focused on films partially debonded from the substrate, subject to isotropic compression arising from the difference in thermal expansion coefficients between film and substrate. In the following two decades different geometries have been studied, as for example anisotropic compression. We review recent mathematical progress in this area, focusing on the rich phase diagram of partially debonded films with a lateral boundary condition.

math.AP↗
arXiv2015

Dislocation microstructures and strain-gradient plasticity with one active slip plane

We study dislocation networks in the plane using the vectorial phase-field model introduced by Ortiz and coworkers, in the limit of small lattice spacing. We show that, in a scaling regime where the total length of the dislocations is large, the phase field model reduces to a simpler model of the strain-gradient type. The limiting model contains a term describing the three-dimensional elastic energy and a strain-gradient term describing the energy of the geometrically necessary dislocations, characterized by the tangential gradient of the slip. The energy density appearing in the strain-gradient term is determined by the solution of a cell problem, which depends on the line tension energy of dislocations. In the case of cubic crystals with isotropic elasticity our model shows that complex microstructures may form, in which dislocations with different Burgers vector and orientation react with each other to reduce the total self energy.

math.AP↗
arXiv2015

Scattering cross sections of liquid deuterium for ultracold neutrons: Experimental results and a calculation model

We present scattering cross sections $σ_\text{scatt}$ of ultracold neutrons (UCN) in liquid deuterium at T = 20.6 K, as recently measured by means of a transmission experiment. The indispensable thorough raw data treatment procedure is explained. A calculation model for coherent and incoherent scattering in liquid deuterium in the hydrodynamic limit based on appropriate physical concepts is provided and shown to fit the data well. The applicability of the incoherent approximation for UCN scattering in liquid deuterium was tested and found to deliver acceptable results.

nucl-ex↗
arXiv2015

How the aggregation of oxygen vacancies in rutile based TiO$_{2-δ}$ phases causes memristive behavior

The results of a comprehensive and systematic ab-initio based ground-state search for the structural arrangement of oxygen vacancies in rutile phase TiO$_2$ provide new insights into their memristive properties. We find that O vacancies tend to form planar arrangements which relax into structures exhibiting metallic behavior. These meta-stable arrangements are structurally akin to, yet distinguishable from the Magnéli phase. They exhibit a more pronounced metallic nature, but are energetically less favorable. Our results confirm a clear structure-property relationship between segregated oxygen vacancy arrangement and metallic behavior in reduced oxides.

cond-mat.mtrl-sci↗
arXiv2015

Genetic Recombination as a Chemical Reaction Network

The process of genetic recombination can be seen as a chemical reaction network with mass-action kinetics. We review the known results on existence, uniqueness, and global stability of an equilibrium in every compatibility class and for all rate constants, from both the population genetics and the reaction networks point of view.

q-bio.MN↗
arXiv2014

Sign conditions for injectivity of generalized polynomial maps with applications to chemical reaction networks and real algebraic geometry

We give necessary and sufficient conditions in terms of sign vectors for the injectivity of families of polynomial maps with arbitrary real exponents defined on the positive orthant. Our work relates and extends existing injectivity conditions expressed in terms of Jacobian matrices and determinants. In the context of chemical reaction networks with power-law kinetics, our results can be used to preclude as well as to guarantee multiple positive steady states. In the context of real algebraic geometry,our work recognizes a prior result of Craciun, Garcia-Puente, and Sottile, together with work of two of the authors, as the first partial multivariate generalization of the classical Descartes' rule, which bounds the number of positive real roots of a univariate real polynomial in terms of the number of sign variations of its coefficients.

math.AG↗
arXiv2014

Generalized Mass-Action Systems and Positive Solutions of Polynomial Equations with Real and Symbolic Exponents

Dynamical systems arising from chemical reaction networks with mass action kinetics are the subject of chemical reaction network theory (CRNT). In particular, this theory provides statements about uniqueness, existence, and stability of positive steady states for all rate constants and initial conditions. In terms of the corresponding polynomial equations, the results guarantee uniqueness and existence of positive solutions for all positive parameters. We address a recent extension of CRNT, called generalized mass-action systems, where reaction rates are allowed to be power-laws in the concentrations. In particular, the (real) kinetic orders can differ from the (integer) stoichiometric coefficients. As with mass-action kinetics, complex balancing equilibria are determined by the graph Laplacian of the underlying network and can be characterized by binomial equations and parametrized by monomials. In algebraic terms, we focus on a constructive characterization of positive solutions of polynomial equations with real and symbolic exponents. Uniqueness and existence for all rate constants and initial conditions additionally depend on sign vectors of the stoichiometric and kinetic-order subspaces. This leads to a generalization of Birch's theorem, which is robust with respect to certain perturbations in the exponents. In this context, we discuss the occurrence of multiple complex balancing equilibria. We illustrate our results by a running example and provide a MAPLE worksheet with implementations of all algorithmic methods.

math.DS↗
arXiv2014

Uniform approximation of homeomorphisms by diffeomorphisms

We prove that a compactly supported homeomorphism of a smooth manifold of dimension greater or equal to 5 can be approximated uniformly by compactly supported diffeomorphisms if and only if it is isotopic to a diffeomorphism. If the given homeomorphism is in addition volume preserving, then it can be approximated uniformly by volume preserving diffeomorphisms.

math.DS↗
arXiv2013

Enzyme allocation problems in kinetic metabolic networks: Optimal solutions are elementary flux modes

The survival and proliferation of cells and organisms require a highly coordinated allocation of cellular resources to ensure the efficient synthesis of cellular components. In particular, the total enzymatic capacity for cellular metabolism is limited by finite resources that are shared between all enzymes, such as cytosolic space, energy expenditure for amino-acid synthesis, or micro-nutrients. While extensive work has been done to study constrained optimization problems based only on stoichiometric information, mathematical results that characterize the optimal flux in kinetic metabolic networks are still scarce. Here, we study constrained enzyme allocation problems with general kinetics, using the theory of oriented matroids. We give a rigorous proof for the fact that optimal solutions of the non-linear optimization problem are elementary flux modes. This finding has significant consequences for our understanding of optimality in metabolic networks as well as for the identification of metabolic switches and the computation of optimal flux distributions in kinetic metabolic networks.

q-bio.MN↗