It is well known that stochasticity can play a fundamental role in various biochemical processes, such as cell regulatory networks and enzyme cascades. Isothermal, well-mixed systems can be adequately modeled by Markov processes and, for such systems, methods such as Gillespie’s algorithm are typically employed. While such schemes are easy to implement and are exact, the computational cost of simulating such systems can become prohibitive as the frequency of the reaction events increases. This has motivated numerous coarse-grained schemes, where the “fast” reactions are approximated either using Langevin dynamics or deterministically. While such approaches provide a good approximation for systems where all reactants are present in large concentrations, the approximation breaks down when the fast chemical species exist in small concentrations, giving rise to significant errors in the simulation. This is particularly problematic when using such methods to compute statistics of extinction times for chemical species, as well as computing observables of cell cycle models. In this talk, we present a hybrid scheme for simulating well-mixed stochastic kinetics, using Gillespie–type dynamics to simulate the network in regions of low reactant concentration, and chemical Langevin dynamics when the concentrations of all species are large. These two regimes are coupled via an intermediate region in which a “blended” jump-diffusion model is introduced. Examples of gene regulatory networks involving reactions occurring at multiple scales, as well as a cell-cycle model are simulated, using the exact and hybrid scheme, and compared, both in terms of weak error, as well as computational cost. If there is time, we will also discuss the extension of these methods for simulating spatial reaction kinetics models, blending together partial differential equation with compartment based approaches, as well as compartment based approaches with individual particle models.

This is joint work with Andrew Duncan (Imperial), Radek Erban (Oxford), Kit Yates (Bath), Adam George (Bath), Cameron Smith (Bath), Armand Jordana (New York )

Motivated by the problem of reconstructing the electron density of a molecule from pulsed X-ray diffraction images (about 10e+9 per reconstruction), we develop a framework for analyzing the convergence to invariant measures of random fixed point iterations built from mappings that, while expansive, nevertheless possess attractive fixed points.  Building on techniques that we have established for determining rates of convergence of numerical methods for inconsistent nonconvex
feasibility, we lift the relevant regularities to the setting of probability spaces to arrive at a convergence analysis for noncontractive Markov operators.  This approach has many other applications, for instance the analysis of distributed randomized algorithms.
We illustrate the approach on the problem of solving linear systems with finite precision arithmetic.

 

Macroscopic Transport in Heterogeneous Porous Materials

Lucy Auton

Solute transport in porous materials is a key physical process in a wide variety of situations, including contaminant transport, filtration, lithium-ion batteries, hydrogeological systems, biofilms, bones and soils. Despite the prevalence of solute transport in porous materials, the effect of microstructure on flow and transport remains poorly understood and improving our understanding of this remains a major challenge.  In this presentation, I consider a two-dimensional microstructure comprising an array of obstacles of smooth but arbitrary shape, the size and spacing of which can vary along the length of the porous medium, allowing for anisotropy.  I use a nontrivial extension to classical homogenisation theory via the method of multiple scales to rigorously upscale the novel problem involving cells of varying area. This results in simple effective continuum equations for macroscale flow and transport where the effect of the microscale geometry on the macroscopic transport and removal is encoded within these simple macroscale equations via effective parameters such as an effective local anisotropic diffusivity and an effective local adsorption rate.  For a simple example geometry I exploit the two degrees of microstructural freedom in this problem, obstacle size and obstacle spacing, to investigate scenarios of uniform porosity but heterogenous microstructure, noting the impact this heterogeneity has on filter efficiency. 

This model constitutes the development of the core framework required to consider other crucial problems such as solute transport within soft porous materials for which there does not currently exist a simple macroscale model where the effective diffusivity and removal depend on the microstructure. Further, via this methodology I will  derive a  bespoke model for fluoride and arsenic removal filters. With this model I will be able to optimise the design of fluoride-removal filters which are being deployed across rural India. The design optimisation will both increase filter lifespan and reduce filter cost, enabling more people to access safe drinking water

Averaged interface conditions: evaporation fronts in porous media

Ellen Luckins

Homogenisation methods are powerful tools for deriving effective PDE models for processes incorporating multiple length-scales. For physical systems in which interface processes are crucial to the overall system, we might ask how the microstructure impacts the effective interface conditions, in addition to the PDEs in the bulk. In this talk we derive an effective model for the motion of an evaporation front through porous media, combining homogenisation and boundary layer analysis to derive averaged interface conditions at the evaporation front. Our analysis results in a new effective parameter in the boundary conditions, which encodes how the shape and speed of the porescale evaporating interfaces impact the overall drying process.

Noether’s theorem plays a fundamental role in modern physics by relating symmetries of a Lagrangian to conserved quantities of the Euler-Lagrange equations. In ideal fluid dynamics, the theorem relates the particle labeling symmetry to a Kelvin circulation law. Circulation is conserved for incompressible flows and, otherwise, is generated by advected variables through the momentum map due to a broken symmetry. We will introduce variational principles for fluid dynamics that constrain advection to be the sum of a smooth and geometric rough-in-time vector field. The corresponding rough Euler-Poincare equations satisfy a Kelvin circulation theorem and lead to a natural framework to develop parsimonious non-Markovian parameterizations of subgrid-scale dynamics.