Related papers: Mapping molecular models to continuum theories for…
On the micro- and nanoscale, classical hydrodynamic boundary conditions such as the no-slip condition no longer apply. Instead, the flow profiles exhibit ``slip`` at the surface, which is characterized by a finite slip length (partial…
We present the results of a very large aspect ratio (42.6) numerical simulation of fully compressible turbulent convection in a polytropic atmosphere, and focus on the properties of large-scale flows. Mesoscale patterns dominate the…
In this paper, we present a novel approach to model the fluid/solid interaction forces in a direct solver of the Navier-Stokes equations based on the volume of fluid interface tracking method. The key ingredient of the model is the explicit…
A novel thermodynamically consistent diffuse interface model is derived for compressible electrolytes with phase transitions. The fluid mixtures may consist of N constituents with the phases liquid and vapor, where both phases may coexist.…
Understanding what happens inside the rippling and dancing surface of a liquid remains one of the great challenges of fluid dynamics. Using molecular dynamics (MD) we can pick apart the interface structure and understand surface tension. In…
We present a large-scale molecular dynamics study of nematic-paranematic interfaces under shear. We use a model of soft repulsive ellipsoidal particles with well-known equilibrium properties, and consider interfaces which are oriented…
Chemistry occurring at or near the surfaces of aqueous droplets and thin films in the atmosphere influences air quality and climate. Molecular dynamics simulations are becoming increasingly useful for gaining atomic-scale insight into the…
Particle methods are less computationally efficient than grid based numerical solution of the Navier Stokes equation. However, they have important advantages including rigorous mass conservation, momentum conservation and isotropy. In…
We propose and analyze a simple variational model for dislocations at semi-coherent interfaces. The energy functional describes the competition between two terms: a surface energy induced by dislocations that compensate the lattice misfit…
Recently, hybrid models have emerged that combine microscopic and mesoscopic regimes in a single stochastic reaction-diffusion simulation. Microscopic simulations track every individual molecule and are generally more accurate. Mesoscopic…
A fluid, with broken time-reversal symmetry, would exhibit odd transport coefficients, such as odd viscosity, thermal conductivity and diffusion coefficient, which may fundamentally alter the fluid properties and significantly influence the…
A multiscale theory of interacting continuum mechanics and thermodynamics of mixtures of fluids, electrodynamics, polarization and magnetization is proposed. The mechanical (reversible) part of the theory is constructed in a purely…
The deformability of soft condensed matter often requires modelling of hydrodynamical aspects to gain quantitative understanding. This, however, requires specialised methods that can resolve the multiscale nature of soft matter systems. We…
We study compressible fluid flow in narrow two-dimensional channels using a novel molecular dynamics simulation method. In the simulation area, an upstream source is maintained at constant density and temperature while a downstream…
The interactions between dislocations and interface/grain boundaries, including dislocation absorption, transmission, and reflection, have garnered significant attention from the research community for their impact on the mechanical…
We introduce a dissipative particle dynamics scheme for the dynamics of non-ideal fluids. Given a free-energy density that determines the thermodynamics of the system, we derive consistent conservative forces. The use of these effective,…
This paper outlines the benefits of computational steering for high performance computing applications. Lattice-Boltzmann mesoscale fluid simulations of binary and ternary amphiphilic fluids in two and three dimensions are used to…
We introduce a novel mesoscopic computational model based on a multiphase-multicomponent lattice Boltzmann method for the simulation of self-phoretic particles in the presence of liquid-liquid interfaces. Our model features fully resolved…
The motion of the three-phase contact line between two immiscible fluids and a solid surface arises in a variety of wetting phenomena and technological applications. One challenge in continuum theory is the effective representation of…
Hydrodynamic fluctuations in simple fluids under shear flow are demonstrated to be spatially correlated, in contrast to the fluctuations at equilibrium, using mesoscopic hydrodynamic simulations. The simulation results for the equal-time…