Related papers: Coupling atomistic and continuum hydrodynamics thr…
We employ a multiscale approach to model the translocation of biopolymers through nanometer size pores. Our computational scheme combines microscopic Molecular Dynamics (MD) with a mesoscopic Lattice Boltzmann (LB) method for the solvent…
In this work, we introduce an effective model for both ideal and viscous fluid dynamics within the framework of kinetic field theory (KFT). The main application we have in mind is cosmic structure formation where gaseous components need to…
A three-dimensional model of polydisperse reactive sedimentation is developed by means of a multilayer shallow water approach. The model consists of a variety of solid particles of different sizes and densities, and substrates diluted in…
In equilibrium and supercooled liquids, polymorphism is manifested by thermodynamic regions defined in the phase diagram, which are predominantly of different short- and medium-range order (local structure). It is found that on the phase…
We develop a multiscale simulation model for diffusion of solutes through porous triblock copolymer membranes. The approach combines two techniques: self-consistent field theory (SCFT) to predict the structure of the self-assembled,…
In the current work we present a new modelling approach for simulating meso-scopic phenomena related to lubrication of the piston ring-cylinder liner contact. Our geometry allows a variable confinement gap and a varying amount of lubricant…
In this thesis, we develop multiscale models for particle simulations in population dynamics. These models are characterised by prescribing particle motion on two spatial scales: microscopic and macroscopic. At the microscopic level, each…
We study an atomistic model that describes the microscopic formation of material voids inside elastically stressed solids under an additional curvature regularization at the discrete level. Using a discrete-to-continuum analysis, by means…
A new approach to modelling free surface flows is developed that enables, for the first time, 3D consistent non-hydrostatic baroclinic physics that wets and dries in the large aspect ratio spatial domains that characterise geophysical…
Inspired by dense contractile tissues, where cells are subject to periodic deformation, we formulate and study a generic hydrodynamic theory of pulsating active liquids. Combining mechanical and phenomenological arguments, we postulate that…
We present a new three-dimensional general-relativistic hydrodynamic evolution scheme coupled to dynamical spacetime evolutions which is capable of efficiently simulating stellar collapse, isolated neutron stars, black hole formation, and…
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…
Acid-base reactions are ubiquitous in nature. Understanding their mechanisms is crucial in many fields, from biochemistry to industrial catalysis. Unfortunately, experiments only give limited information without much insight into the…
We present a thermodynamically consistent mesoscopic model of protein adsorption at liquid-solid interfaces. First describing the equilibrium state under varying protein concentration of the solution and binding conditions, we predict a…
Many hydrodynamic processes can be studied in a way that is scalable over a vastly relevant physical parameter space. We systematically examine this scalability, which has so far only briefly discussed in astrophysical literature. We show…
A model is presented for the solution of electrokinetic phenomena of colloidal suspensions in fluid mixtures. We solve the discrete Boltzmann equation with a BGK collision operator using the lattice Boltzmann method to simulate binary fluid…
We discuss in detail a recently proposed hybrid particle-continuum scheme for complex fluids and evaluate it at the example of a confined homopolymer solution in slit geometry. The hybrid scheme treats polymer chains near the impenetrable…
We show systematically that a steady-state ensemble of mesoscopic inclusions of a solute-rich fluid can emerge in liquid solutions well outside the region of stability of the solute-rich phase. Unanticipated by conventional treatments, this…
We develop a mesoscopic lattice Boltzmann model for liquid-vapor phase transition by handling the microscopic molecular interaction. The short-range molecular interaction is incorporated by recovering an equation of state for dense gases,…
We present a hybrid computational method for simulating the dynamics of macromolecules in solution which couples a mesoscale solver for the fluctuating hydrodynamics (FH) equations with molecular dynamics to describe the macromolecule. The…