Related papers: Multiscale modelling of liquids with molecular spe…
Various experiments have found a boundary slip in hydrophobic microchannel flows, but a consistent understanding of the results is still lacking. While Molecular Dynamics (MD) simulations cannot reach the low shear rates and large system…
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…
Fluctuating hydrodynamics provides a framework connecting mesoscopic fluctuations with macroscopic transport behavior. To bridge mesoscopic and macroscopic transport from microscopic dynamics, we introduce a wavenumber-dependent viscosity,…
Biological processes involve a variety of spatial and temporal scales. A holistic understanding of many biological processes therefore requires multi-scale models which capture the relevant properties on all these scales. In this manuscript…
The vibrational motion of molecules in dissipative environments, such as solvation and protein molecules, is composed of contributions from both intermolecular and intramolecular modes. The existence of these collective modes introduces…
In this review we discuss the recent progress in the simulation of soft active matter systems and in particular the hydrodynamics of microswimmers using the method of multiparticle collision dynamics, which solves the hydrodynamic flows…
Massively-parallel molecular dynamics simulation is applied to systems containing electrolytes, vapour-liquid interfaces, and biomolecules in contact with water-oil interfaces. Novel molecular models of alkali halide salts are presented and…
We introduce a mesoscopic three-dimensional Lattice Boltzmann Model which attempts to mimick the physical features associated with cage effects in dynamically heterogeneous fluids. To this purpose, we extend the standard Lattice Boltzmann…
The macroscopic fluctuation theory provides a complete hydrodynamic description of non-equilibrium classical diffusive systems. As a first step towards a diffusive theory of open quantum systems, we show how to construct a microscopic open…
Emergent phenomena share the fascinating property of not being obvious consequences of the design of the system in which they appear. This characteristic is no less relevant when attempting to simulate such phenomena, given that the outcome…
Simulating and predicting dynamics of quantum many-body systems is extremely challenging, even for state-of-the-art computational methods, due to the spread of entanglement across the system. However, in the long-wavelength limit, quantum…
We propose a hybrid deterministic and stochastic approach to achieve extended time scales in atomistic simulations that combines the strengths of molecular dynamics (MD) and Monte Carlo (MC) simulations in an easy-to-implement way. The…
We propose a new method to measure time-dependent linear susceptibilities in molecular simulations, which does not require the use of nonequilibrium simulations, subtraction techniques, or fluctuation-dissipation theorems. The main idea is…
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…
A hybrid mesoscopic multi-particle collision model is used to study diffusion-influenced reaction kinetics. The mesoscopic particle dynamics conserves mass, momentum and energy so that hydrodynamic effects are fully taken into account.…
We present a progress report on our work on lattice Boltzmann methods for colloidal suspensions. We focus on the treatment of colloidal particles in binary solvents and on the inclusion of thermal noise. For a benchmark problem of colloids…
We discuss a unified mesoscale framework for the simulation of complex states of flowing matter across scales of motion which requires no explicit coupling between different macro-meso-micro levels. The idea is illustrated through selected…
We show that liquids and certain holographic models are strikingly similar in terms of several detailed and specific properties related to their energy spectra. We consider two different holographic models and ascertain their similarity…
Two fluid simulations using local Landau-fluid closures derived from linear theory provide an efficient computational framework for plasma modelling, since they bridge the gap between computationally intensive kinetic simulations and fluid…
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…