R. Delgado-Buscalioni, P. V. Coveney
We describe recent developments in the hybrid atomistic/continuum modelling of dense fluids. We discuss the general implementation of mass, momentum and energy transfers between a region described by molecular dynamics and the neighbouring domain described by the Navier-Stokes equations for unsteady flow. The effect of fluctuations from the particle system in the scheme accuracy is also studied.
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We discuss hybrid atomistic-continuum methods for multiscale hydrodynamic applications. Both dense fluid and dilute gas formulations are considered. The choice of coupling method and its relation to the fluid physics is discussed. The differences in hybrid methods resulting from underlying compressible and incompressible continuum formulations as well as the importance of timescale decoupling are highlighted. We also discuss recently developed compressible and incompressible hybrid methods for dilute gases. The incompressible framework is based on the Schwarz alternating method whereas the com…
In this paper, we propose a hybrid lattice Boltzmann method (HLBM) for solving fluid-structure interaction problems. The proposed numerical approach is applied to model the flow induced by a vibrating thin lamina submerged in a viscous quiescent fluid. The hydrodynamic force exerted by the fluid on the solid body is described by means of a complex hydrodynamic function, whose real and imaginary parts are determined via parametric analysis. Numerical results are validated by comparison with those from other numerical as well as experimental works available in the literature. The proposed hybrid…
In this work, we will present a physically consistent theory to derive the governing equations of the Large Eddy Simulation (LES) framework based on first principles rather than the motivation to conduct computationally affordable simulations of turbulent flows. Therefore, we assume that a coarse-grained fluid element, subsequently called super fluid element, can be locally defined comprising a large number of smaller elementary fluid elements. Then, similar to non-equilibrium molecular dynamics (NEMD), in which the transport equations of an elementary fluid element can be consistently reconst…
We develop a unified continuum modeling framework for viscous fluids and hyperelastic solids using the Gibbs free energy as the thermodynamic potential. This framework naturally leads to a pressure primitive variable formulation for the continuum body, which is well-behaved in both compressible and incompressible regimes. Our derivation also provides a rational justification of the isochoric-volumetric additive split of free energies in nonlinear continuum mechanics. The variational multiscale analysis is performed for the continuum model to construct a foundation for numerical discretization.…
A dual--continuum phase-field model for hydraulic fracturing: Viscosity-dominated regime and fluid lag
研究针对现有相场模型在粘性主导 regime 下无法捕捉流体滞后等问题，提出基于双孔隙微孔隙力学的双连续体相场模型，能分离中尺度裂纹压力与微孔隙压力，准确捕捉复杂流体流动行为。
In this work, we present a computational fluid-structure interaction (FSI) study for a healthy patient-specific pulmonary arterial tree using the unified continuum and variational multiscale (VMS) formulation we previously developed. The unified framework is particularly well-suited for FSI, as the fluid and solid sub-problems are addressed in essentially the same manner and can thus be uniformly integrated in time with the generalized-$α$ method. In addition, the VMS formulation provides a mechanism for large-eddy simulation in the fluid sub-problem and pressure stabilization in the solid sub…
An existing hybrid MPI-OpenMP scheme is augmented with a CUDA-based fine grain parallelization approach for multidimensional distributed Fourier transforms, in a well-characterized pseudospectral fluid turbulence code. Basics of the hybrid scheme are reviewed, and heuristics provided to show a potential benefit of the CUDA implementation. The method draws heavily on the CUDA runtime library to handle memory management, and on the cuFFT library for computing local FFTs. The manner in which the interfaces are constructed to these libraries, and ISO bindings utilized to facilitate platform portab…
A multi-scale framework was recently proposed for more realistic molecular dynamics simulations in continuum solvent models by coupling a molecular mechanics treatment of solute with a fluid mechanics treatment of solvent, where we formulated the physical model and developed a numerical fluid dynamics integrator. In this study, we incorporated the fluid dynamics integrator with the Amber simulation engine to conduct atomistic simulations of biomolecules. At this stage of the development, only nonelectrostatic interactions, i.e., van del Waals and hydrophobic interactions are included in the mu…
A simulation work aiming to study heat transfer coefficient between argon fluid flow and copper plate is carried out based on atomistic-continuum hybrid method. Navier-Stokes equations for continuum domain are solved through the Pressure Implicit with Splitting of Operators (PISO) algorithm, and the atom evolution in molecular domain is solved through the Verlet algorithm. The solver is validated by solving Couette flow and heat conduction problems. With both momentum and energy coupling method applied, simulations on convection of argon flows between two parallel plates are performed. The top…
We propose a hybrid moment method for the multi-scale kinetic equations in the framework of the regularized moment method [7]. In this method, the fourth order moment system is chosen as the governing equations in the fluid region. When transiting from the fluid regime to the kinetic regime, the maximum entropy principle is adopted to reconstruct the kinetic distribution function, so that the information in the fluid region can be utilized thoroughly. Moreover, only one uniform set of numerical scheme is needed for both the fluid and kinetic regions. Numerical tests show the high efficiency of…
A hybrid scheme that utilizes MPI for distributed memory parallelism and OpenMP for shared memory parallelism is presented. The work is motivated by the desire to achieve exceptionally high Reynolds numbers in pseudospectral computations of fluid turbulence on emerging petascale, high core-count, massively parallel processing systems. The hybrid implementation derives from and augments a well-tested scalable MPI-parallelized pseudospectral code. The hybrid paradigm leads to a new picture for the domain decomposition of the pseudospectral grids, which is helpful in understanding, among other th…
There are many interesting physical processes which involve the generation of high density plasmas in large volumes. However, when modeling these systems numerically, the large densities and volumes present a significant computational challenge. One technique for modeling plasma physics, the particle in cell (PIC) approach, is very accurate but requires increasing computation time and numerical resolution as the density of the plasma grows. In this paper we present a new technique for mitigating the extreme computational load as the plasma density grows by combining existing PIC methods with a…
In the high field region at the head of a discharge streamer, the electron energy distribution develops a long tail. In negative streamers, these electrons can run away and contribute to energetic processes such as terrestrial gamma-ray and electron flashes. Moreover, electron density fluctuations can accelerate streamer branching. To track energies and locations of single electrons in relevant regions, we have developed a 3D hybrid model that couples a particle model in the region of high fields and low electron densities with a fluid model in the rest of the domain. Here we validate our 3D h…
This study derives geometric, variational discretizations of continuum theories arising in fluid dynamics, magnetohydrodynamics (MHD), and the dynamics of complex fluids. A central role in these discretizations is played by the geometric formulation of fluid dynamics, which views solutions to the governing equations for perfect fluid flow as geodesics on the group of volume-preserving diffeomorphisms of the fluid domain. Inspired by this framework, we construct a finite-dimensional approximation to the diffeomorphism group and its Lie algebra, thereby permitting a variational temporal discreti…
We recently derived the unified continuum and variational multiscale formulation for fluid-structure interaction (FSI) using the Gibbs free energy. Restricting our attention to vascular FSI, we now reduce this arbitrary Lagrangian-Eulerian (ALE) formulation by adopting three assumptions for the vascular wall. The resulting reduced unified continuum formulation achieves monolithic FSI coupling in the Eulerian frame through a simple modification of the fluid boundary integral. While ostensibly similar to the semi-discrete formulation of the coupled momentum method, its underlying derivation does…
Simulating charged many-body systems has been a computational demanding task due to the long-range nature of electrostatic interaction. For the multi-scale model of electrolytes which combines the strengths of atomistic/continuum electrolyte representations, a harmonic surface mapping algorithm is developed for fast and accurate evaluation of the electrostatic reaction potentials. Our method reformulates the reaction potential into a sum of image charges for the near-field, and a charge density on an auxiliary spherical surface for the far-field, which can be further discretized into point cha…
We present a particle method for estimating the curvature of interfaces in volume-of-fluid simulations of multiphase flows. The method is well suited for under-resolved interfaces, and it is shown to be more accurate than the parabolic fitting that is employed in such cases. The curvature is computed from the equilibrium positions of particles constrained to circular arcs and attracted to the interface. The proposed particle method is combined with the method of height functions at higher resolutions, and it is shown to outperform the current combinations of height functions and parabolic fitt…
Structure-preserving finite element approximations of a hybrid relativistic cold fluid-particle model
本文推导了保持质量、能量和散度约束的冷相对论流体模型混合有限元离散化及时间离散方法，并将其与相对论粒子耦合，数值验证了其收敛与守恒性质，成功应用于等离子体尾场模拟。
We present a new hybrid algorithm implemented in the code CHIEF (Code Hybrid with Inertial Electron Fluid) for simulations of electron-ion plasmas. The algorithm treats the ions kinetically, modeled by the Particle-in-Cell (PiC) method, and electrons as an inertial fluid, modeled by electron fluid equations without any of the approximations used in most of the other hybrid codes with an inertial electron fluid. This kind of code is appropriate to model a large variety of quasineutral plasma phenomena where the electron inertia and/or ion kinetic effects are relevant. We present here the govern…
In this paper, we develop a simplified hybrid weighted essentially non-oscillatory (WENO) method combined with the modified ghost fluid method (MGFM) [28] to simulate the compressible two-medium flow problems. The MGFM can turn the two-medium flow problems into two single-medium cases by defining the ghost fluids status in terms of the predicted the interface status, which makes the material interface "invisible". For the single medium flow case, we adapt between the linear upwind scheme and the WENO scheme automatically by identifying the regions of the extreme points for the reconstruction p…
Solving complex fluid-structure interaction (FSI) problems, which are described by nonlinear partial differential equations, is crucial in various scientific and engineering applications. Traditional computational fluid dynamics based solvers are inadequate to handle the increasing demand for large-scale and long-period simulations. The ever-increasing availability of data and rapid advancement in deep learning (DL) have opened new avenues to tackle these challenges through data-enabled modeling. The seamless integration of DL and classic numerical techniques through the differentiable program…
We present Monte Carlo simulations of liquid-crystalline material confined to a nanoscopic slit-pore. The simulations are carried out under isothermal conditions in a specialized isostress ensemble in which N fluid molecules are exposed to a compressional stress acting on the fluid in directions parallel with the substrate planes. Fluid-fluid and fluid-substrate interactions are modelled as in our previous work [M. Greschek et al., Soft Matter, 2010, DOI:10.1039/B924417D). We study several anchoring mechanisms at the solid substrate by introducing an anchoring function (0<g(u)<1) that depends …
Fluid Solver Independent Hybrid Methods for Multiscale Kinetic equations
提出一种与流体求解器无关的混合方法，通过耦合蒙特卡罗动力学方法与宏观流体方法，高效求解多尺度动力学问题，并减少数值波动。
Generative Quasi-Continuum Modeling of Confined Fluids at the Nanoscale
提出基于条件去噪扩散概率模型的准连续介质框架，预测纳米受限流体密度分布，以从头算精度外推通道宽度，较AIMD/MLMD大幅提速且数据需求更少。
The quasi-neutral hybrid model with kinetic ions and fluid electrons is a promising approach for bridging the inherent multi-scale nature of many problems in space and laboratory plasmas. Here, a novel, implicit, particle-in-cell based scheme for the hybrid model is derived for multi-dimensional electromagnetic problems with multiple ion species, which features global mass, momentum and energy conservation. The scheme includes sub-cycling and orbit averaging of the ions, with cell-centered finite differences and implicit midpoint time advance. To reduce discrete particle noise, the scheme allo…
In this paper, we describe a soil-fluid-structure interaction model that combines soil mechanics (saturated sediments), fluid mechanics (seawater or air), and solid mechanics (structures). The formulation combines the Material Point Method, which models large deformation of the porous media and the structure, with the Implicit Continuous-fluid Eulerian, which models complex fluid flows. We validate the model and simulate the whole process of earthquake-induced submarine landslides. We show that this model captures complex interactions between saturated sediment, seawater, and structure, so we …
We present a hybrid particle/grid approach for simulating incompressible fluids on collocated velocity grids. We interchangeably use particle and grid representations of transported quantities to balance efficiency and accuracy. A novel Backward Semi-Lagrangian method is derived to improve accuracy of grid based advection. Our approach utilizes the implicit formula associated with solutions of Burgers' equation. We solve this equation using Newton's method enabled by $C^1$ continuous grid interpolation. We enforce incompressibility over collocated, rather than staggered grids. Our projection t…
The hybrid kinetic-ion fluid-electron plasma model is widely used to study challenging multi-scale problems in space and laboratory plasma physics. Here, a novel conservative scheme for this model employing implicit particle-in-cell techniques is extended to arbitrary coordinate systems via curvilinear maps from logical to physical space. The scheme features a fully non-linear electromagnetic formulation with a multi-rate time advance - including sub-cycling and orbit-averaging for the kinetic ions. By careful choice of compatible particle-based kinetic-ion and mesh-based fluid-electron discre…
Hybrid Fourier Neural Operator-Plasma Fluid Model for Fast and Accurate Multiscale Simulations of High Power Microwave Breakdown
针对高功率微波击穿多尺度仿真计算成本高的问题，提出融合傅里叶神经算子电磁求解器与等离子体流体求解器的混合模型，实现约60倍加速且精度优异，还提供了多语言仿真工具整合的可行路径。
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