Lattice Boltzmann simulations of soft matter systems

This article concerns numerical simulations of the dynamics of particles immersed in a continuum solvent. As prototypical systems, we consider colloidal dispersions of spherical particles and solutions of uncharged polymers. After a brief explanation of the concept of hydrodynamic interactions, we give a general overview over the various simulation methods that have been developed to cope with the resulting computational problems. We then focus on the approach we have developed, which couples a system of particles to a lattice Boltzmann model representing the solvent degrees of freedom. The standard D3Q19 lattice Boltzmann model is derived and explained in depth, followed by a detailed discussion of complementary methods for the coupling of solvent and solute. Colloidal dispersions are best described in terms of extended particles with appropriate boundary conditions at the surfaces, while particles with internal degrees of freedom are easier to simulate as an arrangement of mass points with frictional coupling to the solvent. In both cases, particular care has been taken to simulate thermal fluctuations in a consistent way. The usefulness of this methodology is illustrated by studies from our own research, where the dynamics of colloidal and polymeric systems has been investigated in both equilibrium and nonequilibrium situations.Comment: Review article, submitted to Advances in Polymer Science. 16 figures, 76 page

An exploratory multi-scale framework to reservoir digital twin

In order to make full use of the information provided in the physical reservoirs, including the production history and environmental conditions, the whole life cycle of reservoir discovery and recovery should be considered when mapping in the virtual space. A new concept of reservoir digital twin and the exploratory multi-scale framework is proposed in this paper, covering a wide range of engineering processes related with the reservoirs, including the drainage, sorption and phase change in the reservoirs, as well as extended processes like injection, transportation and on-field processing. The mathematical tool package for constructing the numerical description in the digital space for various engineering processes in the physical space is equipped with certain advanced models and algorithms developed by ourselves. For a macroscopic flow problem, we can model it either in the Navier-Stokes scheme, suitable for the injection, transportation and oil-water separation processes, or in the Darcy scheme, suitable for the drainage and sorption processes. Lattice Boltzmann method can also be developed as a special discretization of the Navier-Stokes scheme, which is easy to be coupled with multiple distributions, for example, temperature field, and a rigorous Chapman-Enskog expansion is performed to show the equivalence between the lattice Bhatnagar-Gross-Krook formulation and the corresponding Navier-Stokes equations and other macroscopic models. Based on the mathematical toolpackage, for various practical applications in petroleum engineering related with reservoirs, we can always find the suitable numerical tools to construct a digital twin to simulate the operations, design the facilities and optimize the processes.Cited as: Zhang, T., Sun, S. An exploratory multi-scale framework to reservoir digital twin. Advances in Geo-Energy Research, 2021, 5(3): 239-251, doi: 10.46690/ager.2021.03.0

Entropic Lattice Boltzmann Method for Moving and Deforming Geometries in Three Dimensions

Entropic lattice Boltzmann methods have been developed to alleviate intrinsic stability issues of lattice Boltzmann models for under-resolved simulations. Its reliability in combination with moving objects was established for various laminar benchmark flows in two dimensions in our previous work Dorschner et al. [11] as well as for three dimensional one-way coupled simulations of engine-type geometries in Dorschner et al. [12] for flat moving walls. The present contribution aims to fully exploit the advantages of entropic lattice Boltzmann models in terms of stability and accuracy and extends the methodology to three-dimensional cases including two-way coupling between fluid and structure, turbulence and deformable meshes. To cover this wide range of applications, the classical benchmark of a sedimenting sphere is chosen first to validate the general two-way coupling algorithm. Increasing the complexity, we subsequently consider the simulation of a plunging SD7003 airfoil at a Reynolds number of Re = 40000 and finally, to access the model's performance for deforming meshes, we conduct a two-way coupled simulation of a self-propelled anguilliform swimmer. These simulations confirm the viability of the new fluid-structure interaction lattice Boltzmann algorithm to simulate flows of engineering relevance.Comment: submitted to Journal of Computational Physic

Link-wise Artificial Compressibility Method

The Artificial Compressibility Method (ACM) for the incompressible Navier-Stokes equations is (link-wise) reformulated (referred to as LW-ACM) by a finite set of discrete directions (links) on a regular Cartesian mesh, in analogy with the Lattice Boltzmann Method (LBM). The main advantage is the possibility of exploiting well established technologies originally developed for LBM and classical computational fluid dynamics, with special emphasis on finite differences (at least in the present paper), at the cost of minor changes. For instance, wall boundaries not aligned with the background Cartesian mesh can be taken into account by tracing the intersections of each link with the wall (analogously to LBM technology). LW-ACM requires no high-order moments beyond hydrodynamics (often referred to as ghost moments) and no kinetic expansion. Like finite difference schemes, only standard Taylor expansion is needed for analyzing consistency. Preliminary efforts towards optimal implementations have shown that LW-ACM is capable of similar computational speed as optimized (BGK-) LBM. In addition, the memory demand is significantly smaller than (BGK-) LBM. Importantly, with an efficient implementation, this algorithm may be one of the few which is compute-bound and not memory-bound. Two- and three-dimensional benchmarks are investigated, and an extensive comparative study between the present approach and state of the art methods from the literature is carried out. Numerical evidences suggest that LW-ACM represents an excellent alternative in terms of simplicity, stability and accuracy.Comment: 62 pages, 20 figure

Computer Simulation of Particle Suspensions

Particle suspensions are ubiquitous in our daily life, but are not well understood due to their complexity. During the last twenty years, various simulation methods have been developed in order to model these systems. Due to varying properties of the solved particles and the solvents, one has to choose the simulation method properly in order to use the available compute resources most effectively with resolving the system as well as needed. Various techniques for the simulation of particle suspensions have been implemented at the Institute for Computational Physics allowing us to study the properties of clay-like systems, where Brownian motion is important, more macroscopic particles like glass spheres or fibers solved in liquids, or even the pneumatic transport of powders in pipes. In this paper we will present the various methods we applied and developed and discuss their individual advantages.Comment: 31 pages, 11 figures, to appear in Lecture Notes in Applied and Computational Mechanics, Springer (2006