Analysis of a two-scale system for gas-liquid reactions with non-linear Henry-type transfer

In this paper, we consider a coupled two-scale nonlinear reaction-diffusion system modelling gas-liquid reactions. The novel feature of the model is the nonlinear transmission condition between the microscopic and macroscopic concentrations, given by a nonlinear Henry-type transfer function. The solution is approximated by using a Galerkin method adapted to the multiscale form of the system. This approach leads to existence and uniqueness of the solution, and can also be used for numerical computations for a larger class of nonlinear multiscale problems

Homogenization of a pore scale model for precipitation and dissolution in porous media

In this paper we employ homogenization techniques to provide a rigorous derivation of the Darcy scale model for precipitation and dissolution in porous media proposed in [19]. The starting point is the pore scale model in [12], which is a coupled system of evolution equations, involving a parabolic equation and an ordinary differential equation. The former models ion transport and is defined in a periodically perforated medium. It is further coupled through the boundary conditions to the latter, defined on the boundaries of the perforations and modelling the dissolution and precipitation of the precipitate. The main challenge is in dealing with the dissolution and precipitation rates, which involve a monotone but multi-valued mapping. Due to this, the micro-scale solution lacks regularity. With e being the scale parameter (the ratio between the micro scale and the macro scale length), we adopt the 2-scale framework to achieve the convergence of the homogenization procedure as e approaches zero

Model-Based Design of Biochemical Microreactors

Mathematical modeling of biochemical pathways is an important resource in Synthetic Biology, as the predictive power of simulating synthetic pathways represents an important step in the design of synthetic metabolons. In this paper, we are concerned with the mathematical modeling, simulation, and optimization of metabolic processes in biochemical microreactors able to carry out enzymatic reactions and to exchange metabolites with their surrounding medium. The results of the reported modeling approach are incorporated in the design of the first microreactor prototypes that are under construction. These microreactors consist of compartments separated by membranes carrying specific transporters for the input of substrates and export of products. Inside the compartments of the reactor multienzyme complexes assembled on nano-beads by peptide adapters are used to carry out metabolic reactions. The spatially resolved mathematical model describing the ongoing processes consists of a system of diffusion equations together with boundary and initial conditions. The boundary conditions model the exchange of metabolites with the neighboring compartments and the reactions at the surface of the nano-beads carrying the multienzyme complexes. Efficient and accurate approaches for numerical simulation of the mathematical model and for optimal design of the microreactor are developed. As a proof-of-concept scenario, a synthetic pathway for the conversion of sucrose to glucose-6-phosphate (G6P) was chosen. In this context, the mathematical model is employed to compute the spatio-temporal distributions of the metabolite concentrations, as well as application relevant quantities like the outflow rate of G6P. These computations are performed for different scenarios, where the number of beads as well as their loading capacity are varied. The computed metabolite distributions show spatial patterns, which differ for different experimental arrangements. Furthermore, the total output of G6P increases for scenarios where microcompartimentation of enzymes occurs. These results show that spatially resolved models are needed in the description of the conversion processes. Finally, the enzyme stoichiometry on the nano-beads is determined, which maximizes the production of glucose-6-phosphate

Semi-discrete finite difference multiscale scheme for a concrete corrosion model: approximation estimates and convergence

We propose a semi-discrete finite difference multiscale scheme for a concrete corrosion model consisting of a system of two-scale reaction-diffusion equations coupled with an ode. We prove energy and regularity estimates and use them to get the necessary compactness of the approximation estimates. Finally, we illustrate numerically the behavior of the two-scale finite difference approximation of the weak solution.Comment: 22 pages, 1 figure, submitted to Japan Journal of Industrial and Applied Mathematic

Homogenization of a pore scale model for precipitation and dissolution in porous media

In this paper we employ homogenization techniques to provide a rigorous derivation of the Darcy scale model for precipitation and dissolution in porous media proposed in [19]. The starting point is the pore scale model in [12], which is a coupled system of evolution equations, involving a parabolic equation and an ordinary differential equation. The former models ion transport and is defined in a periodically perforated medium. It is further coupled through the boundary conditions to the latter, defined on the boundaries of the perforations and modelling the dissolution and precipitation of the precipitate. The main challenge is in dealing with the dissolution and precipitation rates, which involve a monotone but multi-valued mapping. Due to this, the micro-scale solution lacks regularity. With e being the scale parameter (the ratio between the micro scale and the macro scale length), we adopt the 2-scale framework to achieve the convergence of the homogenization procedure as e approaches zero