Related papers: Coupling atomistic and continuum hydrodynamics thr…
We develop a general framework in the renormalization-group (RG) method for extracting a mesoscopic dynamics from an evolution equation by incorporating some excited (fast) modes as additional components to the invariant manifold spanned by…
We present a hybrid continuum-atomistic scheme which combines molecular dynamics (MD) simulations with on-the-fly machine learning techniques for the accurate and efficient prediction of multiscale fluidic systems. By using a Gaussian…
We use a hydrodynamic model to describe the relaxation of optically injected currents in quantum wells on a picosecond time scale, numerically solving the continuity and velocity evolution equations with the Hermite-Gaussian functions…
The electrophoretic behaviour of flexible polyelectrolyte chains ranging from single monomers up to long fragments of hundred repeat units is studied by a mesoscopic simulation approach. Abstracting from the atomistic details of the…
Simulating liquid water to an accuracy that matches its wealth of available experimental data requires both precise electronic structure methods and reliable sampling of nuclear (quantum) motion. This is challenging because applying the…
We describe a three-dimensional hydrodynamic lattice-gas model of amphiphilic fluids. This model of the non-equilibrium properties of oil-water-surfactant systems, which is a non-trivial extension of an earlier two-dimensional realisation…
This work is devoted to the consistent modeling of a three-phase mixture of a gas, a liquid and its vapor. Since the gas and the vapor are mis-cible, the mixture is subjected to a non-symmetric constraint on the volume. Adopting the Gibbs…
Molecular dynamics (MD) simulations are widely used to study biological systems, where water molecules often play a critical role in protein-ligand interactions. In conventional MD preparation protocols, water molecules are typically added…
Aqueous solid-liquid interfaces (SLI) are ubiquitous in nature and technology, often hosting molecular-level processes with macroscopic consequences. Molecular dynamics (MD) simulations offer a tool of choice to investigate interfacial…
Hydrodynamic theories offer successful approaches that are capable of simulating the otherwise difficult-to-compute dynamics of quantum many-body systems. In this work we derive, within the positive-P phase-space formalism, a new stochastic…
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…
Mirroring their role in electrical and optical physics, two-dimensional crystals are emerging as novel platforms for fluid separations and water desalination, which are hydrodynamic processes that occur in nanoscale environments. For…
We revisit the mesoscopic hydrodynamic description of the dynamics of sessile partially wetting compound drops, i.e., of drops that consist of two immiscible nonvolatile partially wetting liquids and are situated on a smooth rigid solid…
Many suspensions contain particles with complex shapes that are affected not only by hydrodynamics, but also by thermal fluctuations, internal kinematic constraints and other long-range non-hydrodynamic interactions. Modeling these systems…
Kinetic approaches are routinely employed to simulate the dynamics of systems that are too rarified to be described by the Navier-Stokes equations. However, generally they are far too computationally expensive to be applied for systems that…
We consider models of relativistic matter containing sharp interfaces across which the matter model changes. These models will be relevant for neutron stars with crusts, phase transitions, or for viscous boundaries where the length scale is…
Electrostatic forces play many important roles in molecular biology, but are hard to model due to the complicated interactions between biomolecules and the surrounding solvent, a fluid composed of water and dissolved ions. Continuum model…
A cosmological multidimensional hydrodynamic code is described and tested. This code is based on modern high-resolution shock-capturing techniques. It can make use of a linear or a parabolic cell reconstruction as well as an approximate…
We present a new solver for massively parallel simulations of fully three-dimensional multiphase flows. The solver runs on a variety of computer architectures from laptops to supercomputers and on 65536 threads or more (limited only by the…
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…