Model Reduction for Multiscale Lithium-Ion Battery Simulation

In this contribution we are concerned with efficient model reduction for multiscale problems arising in lithium-ion battery modeling with spatially resolved porous electrodes. We present new results on the application of the reduced basis method to the resulting instationary 3D battery model that involves strong non-linearities due to Buttler-Volmer kinetics. Empirical operator interpolation is used to efficiently deal with this issue. Furthermore, we present the localized reduced basis multiscale method for parabolic problems applied to a thermal model of batteries with resolved porous electrodes. Numerical experiments are given that demonstrate the reduction capabilities of the presented approaches for these real world applications

Grand Canonical Adaptive Resolution Simulation for Molecules with Electrons: A Theoretical Framework based on Physical Consistency

A theoretical scheme for the treatment of an open molecular system with electrons and nuclei is proposed. The idea is based on the Grand Canonical description of a quantum region embedded in a classical reservoir of molecules. Electronic properties of the quantum region are calculated at constant electronic chemical potential equal to that of the corresponding (large) bulk system treated at full quantum level. Instead, the exchange of molecules between the quantum region and the classical environment occurs at the chemical potential of the macroscopic thermodynamic conditions. T he Grand Canonical Adaptive Resolution Scheme is proposed for the treatment of the classical environment; such an approach can treat the exchange of molecules according to first principles of statistical mechanics and thermodynamic. The overall scheme is build on the basis of physical consistency, with the corresponding definition of numerical criteria of control of the approximations implied by the coupling. Given the wide range of expertise required, this work has the intention of providing guiding principles for the construction of a well founded computational protocol for actual multiscale simulations from the electronic to the mesoscopic scale.Comment: Computer Physics Communications (2017), in pres

Adaptive multiscale detection of filamentary structures in a background of uniform random points

We are given a set of $n$ points that might be uniformly distributed in the unit square $[0,1]^2$. We wish to test whether the set, although mostly consisting of uniformly scattered points, also contains a small fraction of points sampled from some (a priori unknown) curve with $C^{\alpha}$-norm bounded by $\beta$. An asymptotic detection threshold exists in this problem; for a constant $T_-(\alpha,\beta)>0$, if the number of points sampled from the curve is smaller than $T_-(\alpha,\beta)n^{1/(1+\alpha)}$, reliable detection is not possible for large $n$. We describe a multiscale significant-runs algorithm that can reliably detect concentration of data near a smooth curve, without knowing the smoothness information $\alpha$ or $\beta$ in advance, provided that the number of points on the curve exceeds $T_*(\alpha,\beta)n^{1/(1+\alpha)}$. This algorithm therefore has an optimal detection threshold, up to a factor $T_*/T_-$. At the heart of our approach is an analysis of the data by counting membership in multiscale multianisotropic strips. The strips will have area $2/n$ and exhibit a variety of lengths, orientations and anisotropies. The strips are partitioned into anisotropy classes; each class is organized as a directed graph whose vertices all are strips of the same anisotropy and whose edges link such strips to their ``good continuations.'' The point-cloud data are reduced to counts that measure membership in strips. Each anisotropy graph is reduced to a subgraph that consist of strips with significant counts. The algorithm rejects $\mathbf{H}_0$ whenever some such subgraph contains a path that connects many consecutive significant counts.Comment: Published at http://dx.doi.org/10.1214/009053605000000787 in the Annals of Statistics (http://www.imstat.org/aos/) by the Institute of Mathematical Statistics (http://www.imstat.org