Fluid Simulations with Localized Boltzmann Upscaling by Direct Simulation Monte-Carlo

In the present work, we present a novel numerical algorithm to couple the Direct Simulation Monte Carlo method (DSMC) for the solution of the Boltzmann equation with a finite volume like method for the solution of the Euler equations. Recently we presented in [14],[16],[17] different methodologies which permit to solve fluid dynamics problems with localized regions of departure from thermodynamical equilibrium. The methods rely on the introduction of buffer zones which realize a smooth transition between the kinetic and the fluid regions. In this paper we extend the idea of buffer zones and dynamic coupling to the case of the Monte Carlo methods. To facilitate the coupling and avoid the onset of spurious oscillations in the fluid regions which are consequences of the coupling with a stochastic numerical scheme, we use a new technique which permits to reduce the variance of the particle methods [11]. In addition, the use of this method permits to obtain estimations of the breakdowns of the fluid models less affected by fluctuations and consequently to reduce the kinetic regions and optimize the coupling. In the last part of the paper several numerical examples are presented to validate the method and measure its computational performances

The Moment Guided Monte Carlo method for the Boltzmann equation

In this work we propose a generalization of the Moment Guided Monte Carlo method developed in [11]. This approach permits to reduce the variance of the particle methods through a matching with a set of suitable macroscopic moment equations. In order to guarantee that the moment equations provide the correct solutions, they are coupled to the kinetic equation through a non equilibrium term. Here, at the contrary to the previous work in which we considered the simplified BGK operator, we deal with the full Boltzmann operator. Moreover, we introduce an hybrid setting which permits to entirely remove the resolution of the kinetic equation in the limit of infinite number of collisions and to consider only the solution of the compressible Euler equation. This modification additionally reduce the statistical error with respect to our previous work and permits to perform simulations of non equilibrium gases using only a few number of particles. We show at the end of the paper several numerical tests which prove the efficiency and the low level of numerical noise of the method.Comment: arXiv admin note: text overlap with arXiv:0908.026

A Multiscale Kinetic-Fluid Solver with Dynamic Localization of Kinetic Effects

This paper collects the efforts done in our previous works [P. Degond, S. Jin, L. Mieussens, A Smooth Transition Between Kinetic and Hydrodynamic Equations, J. Comp. Phys., 209 (2005) 665--694.],[P.Degond, G. Dimarco, L. Mieussens, A Moving Interface Method for Dynamic Kinetic-fluid Coupling, J. Comp. Phys., Vol. 227, pp. 1176-1208, (2007).],[P. Degond, J.G. Liu, L. Mieussens, Macroscopic Fluid Model with Localized Kinetic Upscaling Effects, SIAM Multi. Model. Sim. 5(3), 940--979 (2006)] to build a robust multiscale kinetic-fluid solver. Our scope is to efficiently solve fluid dynamic problems which present non equilibrium localized regions that can move, merge, appear or disappear in time. The main ingredients of the present work are the followings ones: a fluid model is solved in the whole domain together with a localized kinetic upscaling term that corrects the fluid model wherever it is necessary; this multiscale description of the flow is obtained by using a micro-macro decomposition of the distribution function [P. Degond, J.G. Liu, L. Mieussens, Macroscopic Fluid Model with Localized Kinetic Upscaling Effects, SIAM Multi. Model. Sim. 5(3), 940--979 (2006)]; the dynamic transition between fluid and kinetic descriptions is obtained by using a time and space dependent transition function; to efficiently define the breakdown conditions of fluid models we propose a new criterion based on the distribution function itself. Several numerical examples are presented to validate the method and measure its computational efficiency.Comment: 34 page

Interplay of Theory and Numerics for Deterministic and Stochastic Homogenization

The workshop has brought together experts in the broad field of partial differential equations with highly heterogeneous coefficients. Analysts and computational and applied mathematicians have shared results and ideas on a topic of considerable interest both from the theoretical and applied viewpoints. A characteristic feature of the workshop has been to encourage discussions on the theoretical as well as numerical challenges in the field, both from the point of view of deterministic as well as stochastic modeling of the heterogeneities

A Hierarchy of Hybrid Numerical Methods for Multi-Scale Kinetic Equations

In this paper, we construct a hierarchy of hybrid numerical methods for multi-scale kinetic equations based on moment realizability matrices, a concept introduced by Levermore, Morokoff and Nadiga. Following such a criterion, one can consider hybrid scheme where the hydrodynamic part is given either by the compressible Euler or Navier-Stokes equations, or even with more general models, such as the Burnett or super-Burnett systems.Comment: 27 pages, edit: typo and metadata chang

Hydration of Clays at the Molecular Scale: The Promising Perspective of Classical Density Functional Theory

We report here how the hydration of complex surfaces can be efficiently studied thanks to recent advances in classical molecular density functional theory. This is illustrated on the example of the pyrophylite clay. After presenting the most recent advances, we show that the strength of this implicit method is that (i) it is in quantitative or semi-quantitative agreement with reference all-atoms simulations (molecular dynamics here) for both the solvation structure and energetics, and that (ii) the computational cost is two to three orders of magnitude less than in explicit methods. The method remains imperfect, in that it locally overestimates the polarization of water close to hydrophylic sites of the clay. The high numerical efficiency of the method is illustrated and exploited to carry a systematic study of the electrostatic and van der Waals components of the surface-solvant interactions within the most popular force field for clays, CLAYFF. Hydration structure and energetics are found to weakly depend upon the electrostatics. We conclude on the consequences of such findings in future force-field development.Comment: 24 pages, 8 figures. Molecular Physics (2014

Application of upscaling methods for fluid flow and mass transport in multi-scale heterogeneous media : A critical review

Physical and biogeochemical heterogeneity dramatically impacts fluid flow and reactive solute transport behaviors in geological formations across scales. From micro pores to regional reservoirs, upscaling has been proven to be a valid approach to estimate large-scale parameters by using data measured at small scales. Upscaling has considerable practical importance in oil and gas production, energy storage, carbon geologic sequestration, contamination remediation, and nuclear waste disposal. This review covers, in a comprehensive manner, the upscaling approaches available in the literature and their applications on various processes, such as advection, dispersion, matrix diffusion, sorption, and chemical reactions. We enclose newly developed approaches and distinguish two main categories of upscaling methodologies, deterministic and stochastic. Volume averaging, one of the deterministic methods, has the advantage of upscaling different kinds of parameters and wide applications by requiring only a few assumptions with improved formulations. Stochastic analytical methods have been extensively developed but have limited impacts in practice due to their requirement for global statistical assumptions. With rapid improvements in computing power, numerical solutions have become more popular for upscaling. In order to tackle complex fluid flow and transport problems, the working principles and limitations of these methods are emphasized. Still, a large gap exists between the approach algorithms and real-world applications. To bridge the gap, an integrated upscaling framework is needed to incorporate in the current upscaling algorithms, uncertainty quantification techniques, data sciences, and artificial intelligence to acquire laboratory and field-scale measurements and validate the upscaled models and parameters with multi-scale observations in future geo-energy research.© 2021 The Author(s). Published by Elsevier Ltd. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/)This work was jointly supported by the National Key Research and Development Program of China (No. 2018YFC1800900 ), National Natural Science Foundation of China (No: 41972249 , 41772253 , 51774136 ), the Program for Jilin University (JLU) Science and Technology Innovative Research Team (No. 2019TD-35 ), Graduate Innovation Fund of Jilin University (No: 101832020CX240 ), Natural Science Foundation of Hebei Province of China ( D2017508099 ), and the Program of Education Department of Hebei Province ( QN219320 ). Additional funding was provided by the Engineering Research Center of Geothermal Resources Development Technology and Equipment , Ministry of Education, China.fi=vertaisarvioitu|en=peerReviewed

A fast spectral method for the Boltzmann equation for monatomic gas mixtures

Although the fast spectral method has been established for solving the Boltzmann equation for single-species monatomic gases, its extension to gas mixtures is not easy because of the non-unitary mass ratio between the di↵erent molecular species. The conventional spectral method can solve the Boltzmann collision operator for binary gas mixtures but with a computational cost of the order m3rN6, where mr is the mass ratio of the heavier to the lighter species, and N is the number of frequency nodes in each frequency direction. In this paper, we propose a fast spectral method for binary mixtures of monatomic gases that has a computational cost O(pmrM2N4 logN), where M2 is the number of discrete solid angles. The algorithm is validated by comparing numerical results with analytical Bobylev- Krook-Wu solutions for the spatially-homogeneous relaxation problem, for mr up to 36. In spatially-inhomogeneous problems, such as normal shock waves and planar Fourier/Couette flows, our results compare well with those of both the numerical kernel and the direct simulation Monte Carlo methods. As an application, a two-dimensional temperature-driven flow is investigated, for which other numerical methods find it difficult to resolve the flow field at large Knudsen numbers. The fast spectral method is accurate and elective in simulating highly rarefied gas flows, i.e. it captures the discontinuities and fine structures in the velocity distribution functions

Reactive Flows in Deformable, Complex Media

Many processes of highest actuality in the real life are described through systems of equations posed in complex domains. Of particular interest is the situation when the domain is changing in time, undergoing deformations that depend on the unknown quantities of the model. Such kind of problems are encountered as mathematical models in the subsurface, material science, or biological systems.The emerging mathematical models account for various processes at different scales, and the key issue is to integrate the domain deformation in the multi-scale context. The focus in this workshop was on novel techniques and ideas in the mathematical modelling, analysis, the numerical discretization and the upscaling of problems as described above

Coarse-Grained Lattice Monte Carlo Simulation of Continuous Systems

In this thesis, a coarse-grained lattice Metropolis Monte Carlo (CG-MMC) framework is presented for simulating atomic and molecular fluid systems described by standard molecular force-fields. The CG-MMC technique is demonstrated to be highly thermodynamically consistent with the underlying full resolution problem using a series of detailed comparisons, including vapor-liquid equilibrium phase envelopes and spatial density distributions for the square well, Lennard-Jones argon, and simple point charge (SPC) water models. The principal computational bottleneck associated with computing a coarse-grained interaction function for evolving particle positions on the discretized domain is addressed by the introduction of new closure approximations. It is shown that the coarse-grained potential can be computed at multiple temperatures and scales using a single set of free energy calculations. Theoretical underpinnings of CG-MMC are further discussed by addressing additional potential sources of error as well as computational advantages. Two important applications of CG-MMC model are presented. The first application explores the validity of CG-MMC model in non-equilibrium simulations. A variant of the CG-MMC method is developed that enables simulation of coarse-grained non-equilibrium trajectories. It is shown that the resulting NECG-MMC method generates trajectories that are consistent with coarse-grained Langevin dynamics. The second application explores the validity of CG-MMC model in large-scale simulation. Multi-particle move capability is developed and the scaling properties of the CG-MMC approach are studied. A non-equilibrium simulation at large scale is used as a demonstration