相关论文: A hybrid Green-Kubo (hGK) framework for calculatin…

The Green-Kubo (GK) method is a rigorous framework for heat transport simulations in materials. However, it requires an accurate description of the potential-energy surface and carefully converged statistics. Machine-learning potentials can…

Solid-liquid friction plays a key role in nanofluidic systems. Yet, despite decades of method development to quantify solid-liquid friction using molecular dynamics (MD) simulations, an accurate and widely applicable method is still…

Viscosity, a fundamental transport and rheological property of liquids, quantifies the resistance to relative motion between molecular layers and plays a critical role in understanding material behavior. Conventional methods, such as the…

This paper introduces a high order numerical framework for efficient and robust simulation of compressible flows. To address the inefficiencies of standard hybridized discontinuous Galerkin (HDG) methods in large scale settings, we develop…

A central aim of statistical mechanics is to establish connections between a system's microscopic fluctuations and its macroscopic response to a perturbation. For non-equilibrium transport properties, this amounts to establishing Green-Kubo…

Equilibrium molecular dynamics simulations, in combination with the Green-Kubo (GK) method, have been extensively used to compute the thermal conductivity of liquids. However, the GK method relies on an ambiguous definition of the…

Viscoelastic properties of polymer melts are particularly challenging to compute due to the intrinsic stress fluctuations in molecular dynamics (MD). We compared equilibrium and non-equilibrium MD approaches for extracting the storage (G')…

In this paper, we present an hp-adaptive hybrid Discontinuous Galerkin/Finite Volume method for simulating compressible, turbulent multi-component flows. Building on a previously established hp-adaptive strategy for hyperbolic gas- and…

The high-order numerical solution of the non-linear shallow water equations (and of hyperbolic systems in general) is susceptible to unphysical Gibbs oscillations that form in the proximity of strong gradients. The solution to this problem…

Viscosity is a fundamental property of liquid lubricants, yet it is challenging to determine accurately, especially at high pressures. Although equilibrium molecular dynamics (EMD) simulations are a promising alternative to…

With the advent of high-performance computing techniques, the data for analysis has grown significantly. Here, graphic processing unit (GPU) based program kernels are discussed to exploit parallelism in the analysis codes specific to…

We present a comparison between hybridized and non-hybridized discontinuous Galerkin methods in the context of target-based hp-adaptation for compressible flow problems. The aim is to provide a critical assessment of the computational…

We have developed a Green-Kubo relation that enables accurate calculations of friction at solid-liquid interfaces directly from equilibrium molecular dynamics (MD) simulations and that provides a pathway to bypass the time-scale limitations…

The gas-kinetic scheme (GKS) provides high computational efficiency and accuracy for continuum flow simulations but is unable to reliably capture rarefaction effects. In contrast, although the discrete velocity method (DVM) is better suited…

We report on an extensive study of the viscosity of liquid water at near-ambient conditions, performed within the Green-Kubo theory of linear response and equilibrium ab initio molecular dynamics (AIMD), based on density-functional theory…

We show how to evaluate mobility profiles, characterizing the transport of confined fluids under a perturbation, from equilibrium molecular simulations. The correlation functions derived with the Green-Kubo formalism are difficult to sample…

We propose a new discretization method for the Stokes equations. The method is an improved version of the method recently presented in [C. Lehrenfeld, J. Sch\"oberl, Comp. Meth. Appl. Mech. Eng., 361 (2016)] which is based on an…

We propose IMEX HDG-DG schemes for planar and spherical shallow water systems. Of interest is subcritical flow, where the speed of the gravity wave is faster than that of nonlinear advection. In order to simulate these flows efficiently, we…

The Serre-Green-Naghdi (SGN) equations provide a valuable framework for modelling fully nonlinear and weakly dispersive shallow-water flows. However, their elliptic formulation can considerably increase the computational cost compared to…

The purpose of this study is to provide a reproducible framework in the use of the Green-Kubo formalism to extract transport coefficients. More specifically, in the case of shear viscosity, we investigate the limitations and technical…