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Rupert Klein

Publications and source records attributed to Rupert Klein.

51 records · Page 3Linked to original sources
arXiv2019

A semi-implicit compressible model for atmospheric flows with seamless access to soundproof and hydrostatic dynamics

We introduce a second-order numerical scheme for compressible atmospheric motions at small to planetary scales. The collocated finite volume method treats the advection of mass, momentum, and mass-weighted potential temperature in conservation form while relying on Exner pressure for the pressure gradient term. It discretises the rotating compressible equations by evolving full variables rather than perturbations around a background state, and operates with time steps constrained by the advection speed only. Perturbation variables are only used as auxiliary quantities in the formulation of the elliptic problem. Borrowing ideas on forward-in-time differencing, the algorithm reframes the authors' previously proposed schemes into a sequence of implicit midpoint, advection, and implicit trapezoidal steps that allows for a time integration unconstrained by the internal gravity wave speed. Compared with existing approaches, results on a range of benchmarks of nonhydrostatic- and hydrostatic-scale dynamics are competitive. The test suite includes a new planetary-scale inertia-gravity wave test highlighting the properties of the scheme and its large time step capabilities. In the hydrostatic-scale cases the model is run in pseudo-incompressible and hydrostatic mode with simple switching within a uniform discretization framework. The differences with the compressible runs return expected relative magnitudes. By providing seamless access to soundproof and hydrostatic dynamics, the developments represent a necessary step towards an all-scale blended multimodel solver.

math.NA↗
arXiv2019

Molecular dynamics of open systems: construction of a mean-field particle reservoir

The simulation of open molecular systems requires explicit or implicit reservoirs of energy and particles. Whereas full atomistic resolution is desired in the region of interest, there is some freedom in the implementation of the reservoirs. Here, we construct a combined, explicit reservoir by interfacing the atomistic region with regions of point-like, non-interacting particles (tracers) embedded in a thermodynamic mean field. The tracer molecules acquire atomistic resolution upon entering the atomistic region and equilibrate with this environment, while atomistic molecules become tracers governed by an effective mean-field potential after crossing the atomistic boundary. The approach is extensively tested on thermodynamic, structural, and dynamic properties of liquid water. Conceptual and numerical advantages of the procedure as well as new perspectives are highlighted and discussed.

physics.comp-ph↗
arXiv2018

Reflection and transmission of gravity waves at non-uniform stratification layers

The present study focuses on the interaction of gravity waves in the atmosphere with the tropopause. As the vertical extent of the latter is small compared to the density scale height, wave propagation is described by the Taylor-Goldstein equation as derived from the linearised Boussinesq approximation. Of particular interest in the construction of gravity wave parameterisations for the upper atmosphere are the transmission and reflection properties of the tropopause as these determine the upward fluxes of energy and momentum carried by internal waves. A method is presented that decomposes internal waves explicitly into upward and downward propagating contributions, thus giving direct access to transmission and reflection coefficients of finite regions of non-uniform stratification in a stationary atmosphere. The scheme utilizes a piecewise constant approximation for the background stratification and matches up- and downward propagating plane wave solutions in each layer through physically meaningful coupling conditions. As a result, transmission and reflection coefficients follow immediately.

physics.ao-ph↗
arXiv2018

A dimensionally split Cartesian cut cell method for the compressible Navier-Stokes equations

We present a dimensionally split method for computing solutions to the compressible Navier-Stokes equations on Cartesian cut cell meshes. The method is globally second order accurate in the L1 norm, fully conservative, and allows the use of time steps determined by the regular grid spacing. We provide a description of the three-dimensional implementation of the method and evaluate its numerical performance by computing solutions to a number of test problems ranging from the nearly incompressible to the highly compressible flow regimes. All the computed results show good agreement with reference results from theory, experiment and previous numerical studies. To the best of our knowledge, this is the first presentation of a dimensionally split cut cell method for the compressible Navier-Stokes equations in the literature.

physics.comp-ph↗
arXiv2018

A dimensionally split Cartesian cut cell method for hyperbolic conservation laws

We present a dimensionally split method for solving hyperbolic conservation laws on Cartesian cut cell meshes. The approach combines local geometric and wave speed information to determine a novel stabilised cut cell flux, and we provide a full description of its three-dimensional implementation in the dimensionally split framework of Klein et al. [1]. The convergence and stability of the method are proved for the one-dimensional linear advection equation, while its multi-dimensional numerical performance is investigated through the computation of solutions to a number of test problems for the linear advection and Euler equations. When compared to the cut cell flux of Klein et al., it was found that the new flux alleviates the problem of oscillatory boundary solutions produced by the former at higher Courant numbers, and also enables the computation of more accurate solutions near stagnation points. Being dimensionally split, the method is simple to implement and extends readily to multiple dimensions.

physics.comp-ph↗
arXiv2017

On identification of self-similar characteristics using the Tensor Train decomposition method with application to channel turbulence flow

A study on the application of the Tensor Train decomposition method to 3D direct numerical simulation data of channel turbulence flow is presented. The approach is validated with respect to compression rate and storage requirement. In tests with synthetic data, it is found that grid-aligned self-similar patterns are well captured, and also the application to non grid-aligned self-similarity yields satisfying results. It is observed that the shape of the input Tensor significantly affects the compression rate. Applied to data of channel turbulent flow, the Tensor Train format allows for surprisingly high compression rates whilst ensuring low relative errors.

physics.flu-dyn↗
arXiv2017

Energy dissipation caused by boundary layer instability at vanishing viscosity

A qualitative explanation for the scaling of energy dissipation by high Reynolds number fluid flows in contact with solid obstacles is proposed in the light of recent mathematical and numerical results. Asymptotic analysis suggests that it is governed by a fast, small scale Rayleigh-Tollmien-Schlichting instability with an unstable range whose lower and upper bounds scale as $Re^{3/8}$ and $Re^{1/2}$, respectively. By linear superposition the unstable modes induce a boundary vorticity flux of order $Re^1$, a key ingredient in detachment and drag generation according to a theorem of Kato. These predictions are confirmed by numerically solving the Navier-Stokes equations in a two-dimensional periodic channel discretized using compact finite differences in the wall-normal direction, and a spectral scheme in the wall-parallel direction.

physics.flu-dyn↗
arXiv2017

Simulation of Macromolecular Liquids with the Adaptive Resolution Molecular Dynamics Technique

We extend the application of the adaptive resolution technique (AdResS) to liquid systems composed of alkane chains of different lengths. The aim of the study is to develop and test the modifications of AdResS required in order to handle the change of representation of large molecules. The robustness of the approach is shown by calculating several relevant structural properties and comparing them with the results of full atomistic simulations. The extended scheme represents a robust prototype for the simulation of macromolecular systems of interest in several fields, from material science to biophysics.

cond-mat.soft↗
arXiv2016

Adaptive Molecular Resolution Approach in Hamiltonian Form: An Asymptotic Analysis

Adaptive Molecular Resolution approaches in Molecular Dynamics are becoming relevant tools for the analysis of molecular liquids characterized by the interplay of different physical scales. The essential difference among these methods is in the way the change of molecular resolution is made in a buffer/transition region. In particular a central question concerns the possibility of the existence of a global Hamiltonian which, by describing the change of resolution, is at the same time physically consistent, mathematically well defined and numerically accurate. In this paper we present an asymptotic analysis of the adaptive process complemented by numerical results and show that under certain mathematical conditions a Hamiltonian, which is physically consistent and numerically accurate, may exist. Such conditions show that molecular simulations in the current computational implementation require systems of large size and thus a Hamiltonian approach as the one proposed, at this stage, would not be practical from the numerical point of view. However, the Hamiltonian proposed provides the basis for a simplification and generalization of the numerical implementation of adaptive resolution algorithms to other molecular dynamics codes.

physics.comp-ph↗
arXiv2016

Global well-posedness for passively transported nonlinear moisture dynamics with phase changes

We study a moisture model for warm clouds that has been used by Klein and Majda as a basis for multiscale asymptotic expansions for deep convective phenomena. These moisture balance equations correspond to a bulk microphysics closure in the spirit of Kessler and of Grabowski and Smolarkiewicz, in which water is present in the gaseous state as water vapor and in the liquid phase as cloud water and rain water. It thereby contains closures for the phase changes condensation and evaporation, as well as the processes of autoconversion of cloud water into rainwater and the collection of cloud water by the falling rain droplets. Phase changes are associated with enormous amounts of latent heat and therefore provide a strong coupling to the thermodynamic equation. In this work we assume the velocity field to be given and prove rigorously the global existence and uniqueness of uniformly bounded solutions of the moisture model with viscosity, diffusion and heat conduction. To guarantee local well-posedness we first need to establish local existence results for linear parabolic equations, subject to the Robin boundary conditions on the cylindric type of domains under consideration. We then derive a priori estimates, for proving the maximum principle, using the Stampacchia method, as well as the iterative method by Alikakos to obtain uniform boundedness. The evaporation term is of power law type, with an exponent in general less or equal to one and therefore making the proof of uniqueness more challenging. However, these difficulties can be circumvented by introducing new unknowns, which satisfy the required cancellation and monotonicity properties in the source terms.

math.AP↗
arXiv2015

On singular limits arising in the scale analysis of stratified fluid flows

We study the low Mach low Freude numbers limit in the compressible Navier-Stokes equations and the transport equation for evolution of an entropy variable -- the potential temperature $Θ$. We consider the case of well-prepared initial data on "flat" tours and Reynolds number tending to infinity, and the case of ill-prepared data on an infinite slab. In both cases, we show that the weak solutions to the primitive system converge to the solution to the anelastic Navier-Stokes system and the transport equation for the second order variation of $Θ$

math.AP↗
arXiv2015

XLES Part I: Introduction to Extended Large Eddy Simulation

Direct numerical simulation (DNS), mostly used in fundamental turbulence research, is limited to low turbulent intensities due the current and future computer resources. Standard turbulence models, like RaNS (Reynolds averaged Navier-Stokes) and LES (Large Eddy Simulation), are applied to flows in engineering, but they miss small scale effects, which are frequently of importance, see e.g. the whole area of reactive flows, flows with apparent Prandtl or Schmidt number effects, or even wall bounded flows. A recent alternative to these standard approaches is the one-dimensional turbulence (ODT) model, which is limited to 1D sub-domains. In two papers we will provide a generalized filter strategy, called XLES (extended LES), including a formal theory (part I) and one special approach in the XLES family of models, called ODTLES (in part II (see Glawe et al. (2015))). ODTLES uses an ODT sub-grid model to describe all turbulent scales not represented by XLES, which leaves the larger scales to be simulated in 3D. This allows a turbulence modeling approach with a 3D resolution mainly independent of the turbulent intensity. Thus ODTLES is able to compute highly turbulent flows in domains of moderate complexity affordably and including the full range of turbulent and diffusive scales. The convergence of XLES to DNS is shown and the unconventional XLES advection approach is investigated in basic numerical tests. In part II, highly turbulent channel and duct flow results are discussed and show the future potential of XLES and ODTLES.

physics.flu-dyn↗
arXiv2015

XLES Part II: From Extended Large Eddy Simulation to ODTLES

In turbulence research and flow applications, turbulence models like RaNS (Reynolds averaged Navier-Stokes) models and LES (Large Eddy Simulation) are used. Both models filter the governing flow equations. Thus a scale separation approach is introduced for modeling purposes with the large scales simulated using a numerical scheme while smaller scales are assumed to be less important and might be modeled more or less easily. Unfortunately small scales are frequently of big importance, e.g. in reactive flows, wall bounded flows, or flows with significant Prandtl or Schmidt number effects. Recent alternatives to these standard models are the class of models based on the one-dimensional turbulence (ODT) idea, like ODTLES. The ability of ODT to capture highly turbulent flows (recently up to $Re_τ= 6\times 10^5$) allows ODTLES to realize 3D resolutions basically independent of the turbulent intensity. In two papers we provide a formal theory and application of an innovative modeling strategy for highly turbulent flows in domains of moderate complexity: In part I (see Glawe et al. (2015)) a new general filtering approach, called XLES (extended LES), is introduced. Contrary to LES, XLES is based on 2D filtering of the governing equations, whereby additional small scale terms are interpreted numerically. In this work a new ansatz for the ODTLES model is introduced as one special approach in the XLES family of models by incorporating the ODT model into XLES. The ODT model introduces microstructures not captured by the XLES filtered equations. To illustrate the ODTLES model capabilities, turbulent channel and duct flows up to friction Reynolds number $Re_τ= 10000$ are studied.

physics.flu-dyn↗
arXiv2004

The multi-scale dust formation in substellar atmospheres

Substellar atmospheres are observed to be irregularly variable for which the formation of dust clouds is the most promising candidate explanation. The atmospheric gas is convectively unstable and, last but not least, colliding convective cells are seen as cause for a turbulent fluid field. Since dust formation depends on the local properties of the fluid, turbulence influences the dust formation process and may even allow the dust formation in an initially dust-hostile gas. A regime-wise investigation of dust forming substellar atmospheric situations reveals that the largest scales are determined by the interplay between gravitational settling and convective replenishment which results in a dust-stratified atmosphere. The regime of small scales is determined by the interaction of turbulent fluctuations. Resulting lane-like and curled dust distributions combine to larger and larger structures. We compile necessary criteria for a subgrid model in the frame of large scale simulations as result of our study on small scale turbulence in dust forming gases.

astro-ph↗