Particle-based modeling in the Sciences

B. Jahnel, W. König, Probabilistic Methods in Telecommunications, D. Mazlum, ed., Compact Textbooks in Mathematics, Springer/Birkhäuser, Birkhäuser Basel, 2020, XI, 200 pages, (Monograph Published), DOI 10.1007/978-3-030-36090-0 .
Abstract
This textbook series presents concise introductions to current topics in mathematics and mainly addresses advanced undergraduates and master students. The concept is to offer small books covering subject matter equivalent to 2- or 3-hour lectures or seminars which are also suitable for self-study. The books provide students and teachers with new perspectives and novel approaches. They may feature examples and exercises to illustrate key concepts and applications of the theoretical contents. The series also includes textbooks specifically speaking to the needs of students from other disciplines such as physics, computer science, engineering, life sciences, finance.

P. Exner, W. König, H. Neidhardt, eds., Mathematical Results in Quantum Mechanics. Proceedings of the QMath12 Conference, World Scientific Publishing, Singapore, 2015, xii+383 pages, (Collection Published).

A. Hinsen, B. Jahnel, E. Cali, J.-P. Wary, Phase transitions for chase-escape models on Poisson--Gilbert graphs, Electronic Communications in Probability, 25 (2020), pp. 25/1--25/14, DOI 10.1214/20-ECP306 .
Abstract
We present results on phase transitions of local and global survival in a two-species model on Gilbert graphs. At initial time there is an infection at the origin that propagates on the Gilbert graph according to a continuous-time nearest-neighbor interacting particle system. The Gilbert graph consists of susceptible nodes and nodes of a second type, which we call white knights. The infection can spread on susceptible nodes without restriction. If the infection reaches a white knight, this white knight starts to spread on the set of infected nodes according to the same mechanism, with a potentially different rate, giving rise to a competition of chase and escape. We show well-definedness of the model, isolate regimes of global survival and extinction of the infection and present estimates on local survival. The proofs rest on comparisons to the process on trees, percolation arguments and finite-degree approximations of the underlying random graphs.

CH. Hirsch, B. Jahnel, A. Tóbiás, Lower large deviations for geometric functionals, Electronic Communications in Probability, 25 (2020), pp. 41/1--41/12, DOI 10.1214/20-ECP322 .
Abstract
This work develops a methodology for analyzing large-deviation lower tails associated with geometric functionals computed on a homogeneous Poisson point process. The technique applies to characteristics expressed in terms of stabilizing score functions exhibiting suitable monotonicity properties. We apply our results to clique counts in the random geometric graph, intrinsic volumes of Poisson--Voronoi cells, as well as power-weighted edge lengths in the random geometric, κ-nearest neighbor and relative neighborhood graph.

J. Maas, A. Mielke, Modeling of chemical reaction systems with detailed balance using gradient structures, Journal of Statistical Physics, pp. 1/1--1/47 (published online on 06.11.2020), DOI 10.1007/s10955-020-02663-4 .
Abstract
We consider various modeling levels for spatially homogeneous chemical reaction systems, namely the chemical master equation, the chemical Langevin dynamics, and the reaction-rate equation. Throughout we restrict our study to the case where the microscopic system satisfies the detailed-balance condition. The latter allows us to enrich the systems with a gradient structure, i.e. the evolution is given by a gradient-flow equation. We present the arising links between the associated gradient structures that are driven by the relative entropy of the detailed-balance steady state. The limit of large volumes is studied in the sense of evolutionary Γ-convergence of gradient flows. Moreover, we use the gradient structures to derive hybrid models for coupling different modeling levels.

A. Tóbiás, B. Jahnel, Exponential moments for planar tessellations, Journal of Statistical Physics, 179 (2020), pp. 90--109, DOI 10.1007/s10955-020-02521-3 .
Abstract
In this paper we show existence of all exponential moments for the total edge length in a unit disc for a family of planar tessellations based on Poisson point processes. Apart from classical such tessellations like the Poisson--Voronoi, Poisson--Delaunay and Poisson line tessellation, we also treat the Johnson--Mehl tessellation, Manhattan grids, nested versions and Palm versions. As part of our proofs, for some planar tessellations, we also derive existence of exponential moments for the number of cells and the number of edges intersecting the unit disk.

A. Mielke, A. Stephan, Coarse-graining via EDP-convergence for linear fast-slow reaction systems, Mathematical Models & Methods in Applied Sciences, 30 (2020), pp. 1765--1807, DOI 10.1142/S0218202520500360 .
Abstract
We consider linear reaction systems with slow and fast reactions, which can be interpreted as master equations or Kolmogorov forward equations for Markov processes on a finite state space. We investigate their limit behavior if the fast reaction rates tend to infinity, which leads to a coarse-grained model where the fast reactions create microscopically equilibrated clusters, while the exchange mass between the clusters occurs on the slow time scale. Assuming detailed balance the reaction system can be written as a gradient flow with respect to the relative entropy. Focusing on the physically relevant cosh-type gradient structure we show how an effective limit gradient structure can be rigorously derived and that the coarse-grained equation again has a cosh-type gradient structure. We obtain the strongest version of convergence in the sense of the Energy-Dissipation Principle (EDP), namely EDP-convergence with tilting.

A. Stephan, H. Stephan, Memory equations as reduced Markov processes, Discrete and Continuous Dynamical Systems, 39 (2019), pp. 2133--2155, DOI 10.3934/dcds.2019089 .
Abstract
A large class of linear memory differential equations in one dimension, where the evolution depends on the whole history, can be equivalently described as a projection of a Markov process living in a higher dimensional space. Starting with such a memory equation, we give an explicit construction of the corresponding Markov process. From a physical point of view the Markov process can be understood as the change of the type of some quasiparticles along one-way loops. Typically, the arising Markov process does not have the detailed balance property. The method leads to a more realisitc modeling of memory equations. Moreover, it carries over the large number of investigation tools for Markov processes to memory equations, like the calculation of the equilibrium state, the asymptotic behavior and so on. The method can be used for an approximative solution of some degenerate memory equations like delay differential equations.

CH. Hirsch, B. Jahnel, Large deviations for the capacity in dynamic spatial relay networks, Markov Processes and Related Fields, 25 (2019), pp. 33--73.
Abstract
We derive a large deviation principle for the space-time evolution of users in a relay network that are unable to connect due to capacity constraints. The users are distributed according to a Poisson point process with increasing intensity in a bounded domain, whereas the relays are positioned deterministically with given limiting density. The preceding work on capacity for relay networks by the authors describes the highly simplified setting where users can only enter but not leave the system. In the present manuscript we study the more realistic situation where users leave the system after a random transmission time. For this we extend the point process techniques developed in the preceding work thereby showing that they are not limited to settings with strong monotonicity properties.

C. Cotar, B. Jahnel, Ch. Külske, Extremal decomposition for random Gibbs measures: From general metastates to metastates on extremal random Gibbs measures, Electronic Communications in Probability, 23 (2018), pp. 1--12, DOI 10.1214/18-ECP200 .
Abstract
The concept of metastate measures on the states of a random spin system was introduced to be able to treat the large-volume asymptotics for complex quenched random systems, like spin glasses, which may exhibit chaotic volume dependence in the strong-coupling regime. We consider the general issue of the extremal decomposition for Gibbsian specifications which depend measurably on a parameter that may describe a whole random environment in the infinite volume. Given a random Gibbs measure, as a measurable map from the environment space, we prove measurability of its decomposition measure on pure states at fixed environment, with respect to the environment. As a general corollary we obtain that, for any metastate, there is an associated decomposition metastate, which is supported on the extremes for almost all environments, and which has the same barycenter.

G. Botirov, B. Jahnel, Phase transitions for a model with uncountable spin space on the Cayley tree: The general case, Positivity. An International Mathematics Journal Devoted to Theory and Applications of Positivity, 23 (2019), pp. 291--301 (published online on 17.08.2018), DOI 10.1007/s11117-018-0606-1 .
Abstract
In this paper we complete the analysis of a statistical mechanics model on Cayley trees of any degree, started in [EsHaRo12, EsRo10, BoEsRo13, JaKuBo14, Bo17]. The potential is of nearest-neighbor type and the local state space is compact but uncountable. Based on the system parameters we prove existence of a critical value θ _c such that for θ≤θ _c there is a unique translation-invariant splitting Gibbs measure. For θ _c < θ there is a phase transition with exactly three translation-invariant splitting Gibbs measures. The proof rests on an analysis of fixed points of an associated non-linear Hammerstein integral operator for the boundary laws.

W. Wagner, A random walk model for the Schrödinger equation, Mathematics and Computers in Simulation, 143 (2018), pp. 138--148, DOI 10.1016/j.matcom.2016.07.012 .
Abstract
A random walk model for the spatially discretized time-dependent Schrödinger equation is constructed. The model consists of a class of piecewise deterministic Markov processes. The states of the processes are characterized by a position and a complex-valued weight. Jumps occur both on the spatial grid and in the space of weights. Between the jumps, the weights change according to deterministic rules. The main result is that certain functionals of the processes satisfy the Schrödinger equation.

A. Mielke, R.I.A. Patterson, M.A. Peletier, D.R.M. Renger, Non-equilibrium thermodynamical principles for chemical reactions with mass-action kinetics, SIAM Journal on Applied Mathematics, 77 (2017), pp. 1562--1585, DOI 10.1137/16M1102240 .
Abstract
We study stochastic interacting particle systems that model chemical reaction networks on the micro scale, converging to the macroscopic Reaction Rate Equation. One abstraction level higher, we study the ensemble of such particle systems, converging to the corresponding Liouville transport equation. For both systems, we calculate the corresponding large deviations and show that under the condition of detailed balance, the large deviations induce a non-linear relation between thermodynamic fluxes and free energy driving force.

R.I.A. Patterson, S. Simonella, W. Wagner, A kinetic equation for the distribution of interaction clusters in rarefied gases, Journal of Statistical Physics, 169 (2017), pp. 126--167.

M. Erbar, M. Fathi, V. Laschos, A. Schlichting, Gradient flow structure for McKean--Vlasov equations on discrete spaces, Discrete and Continuous Dynamical Systems, 36 (2016), pp. 6799--6833.
Abstract
In this work, we show that a family of non-linear mean-field equations on discrete spaces, can be viewed as a gradient flow of a natural free energy functional with respect to a certain metric structure we make explicit. We also prove that this gradient flow structure arises as the limit of the gradient flow structures of a natural sequence of N-particle dynamics, as N goes to infinity

S. Jansen, W. König, B. Metzger, Large deviations for cluster size distributions in a continuous classical many-body system, The Annals of Applied Probability, 25 (2015), pp. 930--973.
Abstract
An interesting problem in statistical physics is the condensation of classical particles in droplets or clusters when the pair-interaction is given by a stable Lennard-Jones-type potential. We study two aspects of this problem. We start by deriving a large deviations principle for the cluster size distribution for any inverse temperature $betain(0,infty)$ and particle density $rhoin(0,rho_rmcp)$ in the thermodynamic limit. Here $rho_rmcp >0$ is the close packing density. While in general the rate function is an abstract object, our second main result is the $Gamma$-convergence of the rate function towards an explicit limiting rate function in the low-temperature dilute limit $betatoinfty$, $rho downarrow 0$ such that $-beta^-1logrhoto nu$ for some $nuin(0,infty)$. The limiting rate function and its minimisers appeared in recent work, where the temperature and the particle density were coupled with the particle number. In the de-coupled limit considered here, we prove that just one cluster size is dominant, depending on the parameter $nu$. Under additional assumptions on the potential, the $Gamma$-convergence along curves can be strengthened to uniform bounds, valid in a low-temperature, low-density rectangle.

M. Erbar, J. Maas, D.R.M. Renger, From large deviations to Wasserstein gradient flows in multiple dimensions, Electronic Communications in Probability, 20 (2015), pp. 1--12.
Abstract
We study the large deviation rate functional for the empirical distribution of independent Brownian particles with drift. In one dimension, it has been shown by Adams, Dirr, Peletier and Zimmer [ADPZ11] that this functional is asymptotically equivalent (in the sense of Gamma-convergence) to the Jordan-Kinderlehrer-Otto functional arising in the Wasserstein gradient flow structure of the Fokker-Planck equation. In higher dimensions, part of this statement (the lower bound) has been recently proved by Duong, Laschos and Renger, but the upper bound remained open, since the proof in [DLR13] relies on regularity properties of optimal transport maps that are restricted to one dimension. In this note we present a new proof of the upper bound, thereby generalising the result of [ADPZ11] to arbitrary dimensions.

M. Muminov, H. Neidhardt, T. Rasulov, On the spectrum of the lattice spin-boson Hamiltonian for any coupling: 1D case, Journal of Mathematical Physics, 56 (2015), pp. 053507/1--053507/24.
Abstract
A lattice model of radiative decay (so-called spin-boson model) of a two level atom and at most two photons is considered. The location of the essential spectrum is described. For any coupling constant the finiteness of the number of eigenvalues below the bottom of its essential spectrum is proved. The results are obtained by considering a more general model H for which the lower bound of its essential spectrum is estimated. Conditions which guarantee the finiteness of the number of eigenvalues of H below the bottom of its essential spectrum are found. It is shown that the discrete spectrum might be infinite if the parameter functions are chosen in a special form.

S. Simonella, M. Pulvirenti, On the evolution of the empirical measure for hard-sphere dynamics, Bulletin of the Institute of Mathematics. Academia Sinica. Institute of Mathematics, Academia Sinica, Taipei, Taiwan. English. English summary., 10 (2015), pp. 171--204.

A. Mielke, M.A. Peletier, D.R.M. Renger, On the relation between gradient flows and the large-deviation principle, with applications to Markov chains and diffusion, Potential Analysis, 41 (2014), pp. 1293--1325.
Abstract
Motivated by the occurence in rate functions of time-dependent large-deviation principles, we study a class of non-negative functions ℒ that induce a flow, given by ℒ(z_t,ż_t)=0. We derive necessary and sufficient conditions for the unique existence of a generalized gradient structure for the induced flow, as well as explicit formulas for the corresponding driving entropy and dissipation functional. In particular, we show how these conditions can be given a probabilistic interpretation when ℒ is associated to the large deviations of a microscopic particle system. Finally, we illustrate the theory for independent Brownian particles with drift, which leads to the entropy-Wasserstein gradient structure, and for independent Markovian particles on a finite state space, which leads to a previously unknown gradient structure.

M.H. Duong, V. Laschos, M. Renger, Wasserstein gradient flows from large deviations of many-particle limits, ESAIM. Control, Optimisation and Calculus of Variations, 19 (2013), pp. 1166--1188.

M.A. Peletier, M. Renger, M. Veneroni, Variational formulation of the Fokker--Planck equation with decay: A particle approach, Communications in Contemporary Mathematics, 15 (2013), pp. 1350017/1--1350017/43.

S. Adams, A. Collevecchio, W. König, A variational formula for the free energy of an interacting many-particle system, The Annals of Probability, 39 (2011), pp. 683--728.
Abstract
We consider $N$ bosons in a box in $R^d$ with volume $N/rho$ under the influence of a mutually repellent pair potential. The particle density $rhoin(0,infty)$ is kept fixed. Our main result is the identification of the limiting free energy, $f(beta,rho)$, at positive temperature $1/beta$, in terms of an explicit variational formula, for any fixed $rho$ if $beta$ is sufficiently small, and for any fixed $beta$ if $rho$ is sufficiently small. The thermodynamic equilibrium is described by the symmetrised trace of $rm e^-beta Hcal_N$, where $Hcal_N$ denotes the corresponding Hamilton operator. The well-known Feynman-Kac formula reformulates this trace in terms of $N$ interacting Brownian bridges. Due to the symmetrisation, the bridges are organised in an ensemble of cycles of various lengths. The novelty of our approach is a description in terms of a marked Poisson point process whose marks are the cycles. This allows for an asymptotic analysis of the system via a large-deviations analysis of the stationary empirical field. The resulting variational formula ranges over random shift-invariant marked point fields and optimizes the sum of the interaction and the relative entropy with respect to the reference process. In our proof of the lower bound for the free energy, we drop all interaction involving lq infinitely longrq cycles, and their possible presence is signalled by a loss of mass of the lq finitely longrq cycles in the variational formula. In the proof of the upper bound, we only keep the mass on the lq finitely longrq cycles. We expect that the precise relationship between these two bounds lies at the heart of Bose-Einstein condensation and intend to analyse it further in future.

M. Aizenman, S. Jansen, P. Jung, Symmetry breaking in quasi-1D Coulomb systems, Annales Henri Poincare. A Journal of Theoretical and Mathematical Physics, 11 (2010), pp. 1453--1485.
Abstract
Quasi one-dimensional systems are systems of particles in domains which are of infinite extent in one direction and of uniformly bounded size in all other directions, e.g. on a cylinder of infinite length. The main result proven here is that for such particle systems with Coulomb interactions and neutralizing background, the so-called “jellium”, at any temperature and at any finite-strip width there is translation symmetry breaking. This extends the previous result on Laughlin states in thin, two-dimens The structural argument which is used here bypasses the question of whether the translation symmetry breaking is manifest already at the level of the one particle density function. It is akin to that employed by Aizenman and Martin (1980) for a similar statement concerning symmetry breaking at all temperatures in strictly one-dimensional Coulomb systems. The extension is enabled through bounds which establish tightness of finite-volume charge fluctuations.

A. Collevecchio, W. König, P. Mörters, N. Sidorova, Phase transitions for dilute particle systems with Lennard--Jones potential, Communications in Mathematical Physics, 299 (2010), pp. 603--630.

A. Hinsen, B. Jahnel, E. Cali, J.-P. Wary, Malware propagation in urban D2D networks, IEEE 18th International Symposium on Modeling and Optimization in Mobile, Ad Hoc, and Wireless Networks (WiOpt), Institut of Electrical and Electronics Engineer (IEEE), 2020, pp. 1--6.
Abstract
We introduce and analyze models for the propagation of malware in pure D2D networks given via stationary Cox--Gilbert graphs. Here, the devices form a Poisson point process with random intensity measure λ, Λ where Λ is stationary and given, for example, by the edge-length measure of a realization of a Poisson--Voronoi tessellation that represents an urban street system. We assume that, at initial time, a typical device at the center of the network carries a malware and starts to infect neighboring devices after random waiting times. Here we focus on Markovian models, where the waiting times are exponential random variables, and non-Markovian models, where the waiting times feature strictly positive minimal and finite maximal waiting times. We present numerical results for the speed of propagation depending on the system parameters. In a second step, we introduce and analyze a counter measure for the malware propagation given by special devices called white knights, which have the ability, once attacked, to eliminate the malware from infected devices and turn them into white knights. Based on simulations, we isolate parameter regimes in which the malware survives or is eliminated, both in the Markovian and non-Markovian setting.

B. Jahnel, W. König, Probabilistic methods for spatial multihop communication systems, in: Topics in Applied Analysis and Optimisation, M. Hintermüller, J.F. Rodrigues, eds., CIM Series in Mathematical Sciences, Springer Nature Switzerland AG, Cham, 2019, pp. 239--268.

M. Kantner, U. Bandelow, Th. Koprucki, H.-J. Wünsche, Multi-scale modelling and simulation of single-photon sources on a device level, in: Euro-TMCS II -- Theory, Modelling & Computational Methods for Semiconductors, 7th -- 9th December 2016, Tyndall National Institute, University College Cork, Ireland, E. O'Reilly, S. Schulz, S. Tomic, eds., Tyndall National Institute, 2016, pp. 65.

A. Mielke, M.A. Peletier, A. Stephan, EDP-convergence for nonlinear fast-slow reaction systems with detailed balance, Preprint no. 2781, WIAS, Berlin, 2020, DOI 10.20347/WIAS.PREPRINT.2781 .
Abstract, PDF (897 kByte)
We consider nonlinear reaction systems satisfying mass-action kinetics with slow and fast reactions. It is known that the fast-reaction-rate limit can be described by an ODE with Lagrange multipliers and a set of nonlinear constraints that ask the fast reactions to be in equilibrium. Our aim is to study the limiting gradient structure which is available if the reaction system satisfies the detailed-balance condition. The gradient structure on the set of concentration vectors is given in terms of the relative Boltzmann entropy and a cosh-type dissipation potential. We show that a limiting or effective gradient structure can be rigorously derived via EDP convergence, i.e. convergence in the sense of the Energy-Dissipation Principle for gradient flows. In general, the effective entropy will no longer be of Boltzmann type and the reactions will no longer satisfy mass-action kinetics.

B. Jahnel, A. Tóbiás, E. Cali, Phase transitions for the Boolean model of continuum percolation for Cox point processes, Preprint no. 2704, WIAS, Berlin, 2020, DOI 10.20347/WIAS.PREPRINT.2704 .
Abstract, PDF (389 kByte)
We consider the Boolean model with random radii based on Cox point processes. Under a condition of stabilization for the random environment, we establish existence and non-existence of subcritical regimes for the size of the cluster at the origin in terms of volume, diameter and number of points. Further, we prove uniqueness of the infinite cluster for sufficiently connected environments.

J.-D. Deuschel, T. Orenshtein, N. Perkowski, Additive functionals as rough paths, Preprint no. 2685, WIAS, Berlin, 2020, DOI 10.20347/WIAS.PREPRINT.2685 .
Abstract, PDF (335 kByte)
We consider additive functionals of stationary Markov processes and show that under Kipnis--Varadhan type conditions they converge in rough path topology to a Stratonovich Brownian motion, with a correction to the Lévy area that can be described in terms of the asymmetry (non-reversibility) of the underlying Markov process. We apply this abstract result to three model problems: First we study random walks with random conductances under the annealed law. If we consider the Itô rough path, then we see a correction to the iterated integrals even though the underlying Markov process is reversible. If we consider the Stratonovich rough path, then there is no correction. The second example is a non-reversible Ornstein-Uhlenbeck process, while the last example is a diffusion in a periodic environment. As a technical step we prove an estimate for the p-variation of stochastic integrals with respect to martingales that can be viewed as an extension of the rough path Burkholder-Davis-Gundy inequality for local martingale rough paths of [FV08], [CF19] and [FZ18] to the case where only the integrator is a local martingale.

A. Hinsen, B. Jahnel, E. Cali, J.-P. Wary, Malware propagation in urban D2D networks, Preprint no. 2674, WIAS, Berlin, 2020, DOI 10.20347/WIAS.PREPRINT.2674 .
Abstract, PDF (3133 kByte)
We introduce and analyze models for the propagation of malware in pure D2D networks given via stationary Cox--Gilbert graphs. Here, the devices form a Poisson point process with random intensity measure λ, Λ where Λ is stationary and given, for example, by the edge-length measure of a realization of a Poisson--Voronoi tessellation that represents an urban street system. We assume that, at initial time, a typical device at the center of the network carries a malware and starts to infect neighboring devices after random waiting times. Here we focus on Markovian models, where the waiting times are exponential random variables, and non-Markovian models, where the waiting times feature strictly positive minimal and finite maximal waiting times. We present numerical results for the speed of propagation depending on the system parameters. In a second step, we introduce and analyze a counter measure for the malware propagation given by special devices called white knights, which have the ability, once attacked, to eliminate the malware from infected devices and turn them into white knights. Based on simulations, we isolate parameter regimes in which the malware survives or is eliminated, both in the Markovian and non-Markovian setting.

B. Jahnel, A. Tóbiás, SINR percolation for Cox point processes with random powers, Preprint no. 2659, WIAS, Berlin, 2019, DOI 10.20347/WIAS.PREPRINT.2659 .
Abstract, PDF (356 kByte)
Signal-to-interference plus noise ratio (SINR) percolation is an infinite-range dependent variant of continuum percolation modeling connections in a telecommunication network. Unlike in earlier works, in the present paper the transmitted signal powers of the devices of the network are assumed random, i.i.d. and possibly unbounded. Additionally, we assume that the devices form a stationary Cox point process, i.e., a Poisson point process with stationary random intensity measure, in two or higher dimensions. We present the following main results. First, under suitable moment conditions on the signal powers and the intensity measure, there is percolation in the SINR graph given that the device density is high and interferences are sufficiently reduced, but not vanishing. Second, if the interference cancellation factor γ and the SINR threshold τ satisfy γ ≥ 1/(2τ), then there is no percolation for any intensity parameter. Third, in the case of a Poisson point process with constant powers, for any intensity parameter that is supercritical for the underlying Gilbert graph, the SINR graph also percolates with some small but positive interference cancellation factor.

A. Hinsen, B. Jahnel, E. Cali, J.-P. Wary, Phase transitions for chase-escape models on Gilbert graphs, Preprint no. 2642, WIAS, Berlin, 2019, DOI 10.20347/WIAS.PREPRINT.2642 .
Abstract, PDF (219 kByte)
We present results on phase transitions of local and global survival in a two-species model on Gilbert graphs. At initial time there is an infection at the origin that propagates on the Gilbert graph according to a continuous-time nearest-neighbor interacting particle system. The Gilbert graph consists of susceptible nodes and nodes of a second type, which we call white knights. The infection can spread on susceptible nodes without restriction. If the infection reaches a white knight, this white knight starts to spread on the set of infected nodes according to the same mechanism, with a potentially different rate, giving rise to a competition of chase and escape. We show well-definedness of the model, isolate regimes of global survival and extinction of the infection and present estimates on local survival. The proofs rest on comparisons to the process on trees, percolation arguments and finite-degree approximations of the underlying random graphs.

D. Heydecker, R.I.A. Patterson, Bilinear coagulation equations, Preprint no. 2637, WIAS, Berlin, 2019, DOI 10.20347/WIAS.PREPRINT.2637 .
Abstract, PDF (453 kByte)
We consider coagulation equations of Smoluchowski or Flory type where the total merge rate has a bilinear form π(y) · Aπ (x) for a vector of conserved quantities π, generalising the multiplicative kernel. For these kernels, a gelation transition occurs at a finite time t_g ∈ (0,∞), which can be given exactly in terms of an eigenvalue problem in finite dimensions. We prove a hydrodynamic limit for a stochastic coagulant, including a corresponding phase transition for the largest particle, and exploit a coupling to random graphs to extend analysis of the limiting process beyond the gelation time.

A. Stephan, Combinatorial considerations on the invariant measure of a stochastic matrix, Preprint no. 2627, WIAS, Berlin, 2019, DOI 10.20347/WIAS.PREPRINT.2627 .
Abstract, PDF (225 kByte)
The invariant measure is a fundamental object in the theory of Markov processes. In finite dimensions a Markov process is defined by transition rates of the corresponding stochastic matrix. The Markov tree theorem provides an explicit representation of the invariant measure of a stochastic matrix. In this note, we given a simple and purely combinatorial proof of the Markov tree theorem. In the symmetric case of detailed balance, the statement and the proof simplifies even more.

S. Jansen, W. König, B. Schmidt, F. Theil, Surface energy and boundary layers for a chain of atoms at low temperature, Preprint no. 2589, WIAS, Berlin, 2019, DOI 10.20347/WIAS.PREPRINT.2589 .
Abstract, PDF (529 kByte)
We analyze the surface energy and boundary layers for a chain of atoms at low temperature for an interaction potential of Lennard-Jones type. The pressure (stress) is assumed small but positive and bounded away from zero, while the temperature goes to zero. Our main results are: (1) As  the temperature goes to zero and at fixed positive pressure, the Gibbs measures for infinite chains and semi-infinite chains satisfy path large deviations principles. The rate functions are bulk and surface energy functionals. The minimizer of the surface functional corresponds to zero temperature boundary layers. (2) The surface correction to the Gibbs free energy converges to the zero temperature surface energy, characterized with the help of the minimum of the surface energy functional. (3) The bulk Gibbs measure and Gibbs free energy can be approximated by their Gaussian counterparts. (4) Bounds on the decay of correlations are provided, some of them uniform in the inverse temperature.

L. Andreis, W. König, R.I.A. Patterson, A large-deviations approach to gelation, Preprint no. 2568, WIAS, Berlin, 2019, DOI 10.20347/WIAS.PREPRINT.2568 .
Abstract, PDF (338 kByte)
A large-deviations principle (LDP) is derived for the state, at fixed time, of the multiplicative coalescent in the large particle number limit. The rate function is explicit and describes each of the three parts of the state: microscopic, mesoscopic and macroscopic. In particular, it clearly captures the well known gelation phase transition given by the formation of a particle containing a positive fraction of the system mass at time t=1. Via a standard map of the multiplicative coalescent onto a time-dependent version of the Erdős-Rényi random graph, our results can also be rephrased as an LDP for the component sizes in that graph. Our proofs rely on estimates and asymptotics for the probability that smaller Erdős-Rényi graphs are connected.

M. Mittnenzweig, Hydrodynamic limit and large deviations of reaction-diffusion master equations, Preprint no. 2521, WIAS, Berlin, 2018, DOI 10.20347/WIAS.PREPRINT.2521 .
Abstract, PDF (389 kByte)
We derive the hydrodynamic limit of a reaction-diffusion master equation, that combines an exclusion process with a reversible chemical master equation expression for the reaction rates. The crucial assumption is that the associated macroscopic reaction network has a detailed balance equilibrium. The hydrodynamic limit is given by a system of reaction-diffusion equations with a modified mass action law for the reaction rates. We provide the upper bound for large deviations of the empirical measure from the hydrodynamic limit.

A. Stephan, Coarse-graining for gradient systems with applications to reaction systems, Thematic Einstein Semester: Student Compact Course ``Variational Methods for Fluids and Solids" (online), October 12 - 23, 2020, WIAS Berlin, October 15, 2020.

A. Stephan, EDP-convergence for nonlinear fast-slow reaction systems, Annual Workshop of the GAMM Activity Group on Analysis of PDEs (online), September 30 - October 2, 2020, Universität Regensburg, October 1, 2020.

A. Stephan, EDP-convergence for nonlinear fast-slow reactions, Variational Methods for Evolution, September 13 - 19, 2020, Mathematisches Forschungszentrum Oberwolfach, September 18, 2020.

A. Stephan, On mathematical coarse-graining for linear reaction systems, 8th BMS Student Conference, February 19 - 21, 2020, Technische Universität Berlin, February 21, 2020.

A. Stephan, Rigorous derivation of the effective equation of a linear reaction system with different time scales, 90th Annual Meeting of the International Association of Applied Mathematics and Mechanics (GAMM 2019), Section S14 ``Applied Analysis'', February 18 - 22, 2019, Universität Wien, Technische Universität Wien, Austria, February 21, 2019.

B. Jahnel, Continuum percolation in random environment, Workshop on Probability, Analysis and Applications (PAA), September 23 - October 4, 2019, African Institute for Mathematical Sciences --- Ghana (AIMS Ghana), Accra.

R.I.A. Patterson, A novel simulation method for stochastic particle systems, Seminar, Department of Chemical Engineering and Biotechnology, University of Cambridge, Faculty of Mathematics, UK, May 9, 2019.

R.I.A. Patterson, Flux large deviations, Workshop on Chemical Reaction Networks, July 1 - 3, 2019, Politecnico di Torino, Dipartimento di Scienze Matematiche ``G. L. Lagrange``, Italy, July 2, 2019.

R.I.A. Patterson, Flux large deviations, Seminar, Statistical Laboratory, University of Cambridge, Faculty of Mathematics, UK, May 7, 2019.

L. Taggi, Critical density in activated random walks, Horowitz Seminar on Probability, Ergodic Theory and Dynamical Systems, Tel Aviv University, School of Mathematical Sciences, Israel, May 20, 2019.

W. Dreyer, Thermodynamics and kinetic theory of non-Newtonian fluids, Technische Universität Darmstadt, Mathematische Modellierung und Analysis, June 13, 2018.

M. Kantner, Multi-scale modeling and numerical simulation of single-photon emitters, Matheon Workshop--9th Annual Meeting ``Photonic Devices", Zuse Institut, Berlin, March 3, 2016.

M. Kantner, Multi-scale modelling and simulation of single-photon sources on a device level, Euro--TMCS II Theory, Modelling & Computational Methods for Semiconductors, Tyndall National Institute and University College Cork, Cork, Ireland, December 9, 2016.

A. Mielke, On entropic gradient structures for classical and quantum Markov processes with detailed balance, Pure Analysis and PDEs Seminar, Imperial College London, Department of Mathematics, UK, May 11, 2016.

A. Mielke, Chemical Master Equation: Coarse graining via gradient structures, Kolloquium des SFB 1114 ``Scaling Cascades in Complex Systems'', Freie Universität Berlin, Fachbereich Mathematik, Berlin, June 4, 2015.

A. Mielke, Geometric approaches at and for theoretical and applied mechanics, Phil Holmes Retirement Celebration, October 8 - 9, 2015, Princeton University, Mechanical and Aerospace Engineering, New York, USA, October 8, 2015.

A. Mielke, The Chemical Master Equation as a discretization of the Fokker--Planck and Liouville equation for chemical reactions, Colloquium of Collaborative Research Center/Transregio ``Discretization in Geometry and Dynamics'', Technische Universität Berlin, Institut für Mathematik, Berlin, February 10, 2015.

A. Mielke, The Fokker--Planck and Liouville equations for chemical reactions as large-volume approximations of the Chemical Master Equation, Workshop ``Stochastic Limit Analysis for Reacting Particle Systems'', December 16 - 18, 2015, WIAS Berlin, Berlin, December 18, 2015.

R.I.A. Patterson, Approximation errors for Smoluchowski simulations, 10 th IMACS Seminar on Monte Carlo Methods, July 6 - 10, 2015, Johannes Kepler Universität Linz, Austria, July 7, 2015.

A. Mielke, Generalized gradient structures for reaction-diffusion systems, Applied Mathematics Seminar, Università di Pavia, Dipartimento di Matematica, Italy, June 17, 2014.

R.I.A. Patterson, Monte Carlo simulation of nano-particle formation, University of Technology Eindhoven, Institute for Complex Molecular Systems, Netherlands, September 5, 2013.

S. Jansen, Large deviations for interacting many-particle systems in the Saha regime, Berlin-Leipzig Seminar on Analysis and Probability Theory, July 8, 2011, Technische Universität Clausthal, Institut für Mathematik, July 8, 2011.

W. König, Eigenvalue order statistics and mass concentration in the parabolic Anderson model, Berlin-Leipzig Seminar on Analysis and Probability Theory, Technische Universität Clausthal, Institut für Mathematik, July 8, 2011.

W. König, Phase transitions for dilute particle systems with Lennard--Jones potential, University of Bath, Department of Mathematical Sciences, UK, April 14, 2010.

W. König, Phase transitions for dilute particle systems with Lennard--Jones potential, Workshop on Mathematics of Phase Transitions: Past, Present, Future, November 12 - 15, 2009, University of Warwick, Coventry, UK, November 15, 2009.

D. Heydecker , R.I.A. Patterson, Kac interaction clusters: A bilinear coagulation equation and phase transition, Preprint no. arXiv:1902.07686, Cornell University Library, 2019.
Abstract
We consider the interaction clusters for Kac's model of a gas with quadratic interaction rates, and show that they behave as coagulating particles with a bilinear coagulation kernel. In the large particle number limit the distribution of the interaction cluster sizes is shown to follow an equation of Smoluchowski type. Using a coupling to random graphs, we analyse the limiting equation, showing well-posedness, and a closed form for the time of the gelation phase transition tg when a macroscopic cluster suddenly emerges. We further prove that the second moment of the cluster size distribution diverges exactly at tg. Our methods apply immediately to coagulating particle systems with other bilinear coagulation kernels.