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The propulsion of active particles by self-diffusiophoresis is driven by asymmetric catalytic reactions on the particle surface that generate a mechanochemical coupling between the fluid velocity and the concentration fields of fuel and…
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…
In this work we investigate the dynamical properties of a mixture of mutually interacting spherical molecules of different masses and sizes. From an analysis of the microscopic laws governing the motion of the molecules we derive a set of…
We present a new method for studying equilibrium properties of interacting fluids in an arbitrary external field. The fluid is composed of monodisperse spherical particles with hard-core repulsion and additional interactions of arbitrary…
Chemically fueled supramolecular systems can exhibit complex, time-dependent behaviors reminiscent of living matter when maintained far from equilibrium by continuous energy or fuel consumption. Here, we introduce a minimal…
Terrestrial experiments on active particles, such as Volvox, involve gravitational forces, torques and accompanying monopolar fluid flows. Taking these into account, we analyse the dynamics of a pair of self-propelling, self-spinning active…
The controllability of passive microparticles that are advected with the fluid flow generated by an actively controlled one is studied. The particles are assumed to be suspended in a viscous fluid and well separated so that the far-field…
We have investigated thermodynamic and dynamic properties as well as the dielectric constant of water-metha\-nol model mixtures in the entire range of composition by using constant pressure molecular dynamics simulations at ambient…
Recently, we proposed a self-propelled particle model with competing alignment interactions: nearby particles tend to align their velocities whereas they anti-align their direction of motion with particles which are further away [R.…
A new computational model is presented suitable for exploring the self-consistent production of energetic electrons during magnetic reconnection in macroscale systems. The equations are based on the recent discovery that parallel electric…
We consider self-propelled rigid-bodies interacting through local body-attitude alignment modelled by stochastic differential equations. We derive a hydrodynamic model of this system at large spatio-temporal scales and particle numbers in…
The numerical simulation of multiphase flows involving dispersed components with large scale disparities, such as the collisions between millimeter-sized bubbles and micron-sized mineral particles in flotation, poses a significant…
A large number of powerful, high-quality, and open-source simulation packages exist to efficiently perform molecular dynamics simulations, and their prevalence has greatly accelerated discoveries across a wide range of scientific domains.…
Diffeomorphic matching (only one of several names for this technique) is a technique for non-rigid registration of curves and surfaces in which the curve or surface is embedded in the flow of a time-series of vector fields. One seeks the…
Multi-phase phenomena remain at the heart of many challenging fluid dynamics problems. Molecular fluxes at the interface determine the fate of neighboring phases, yet their closure far from the continuum needs to be modeled. Along the…
We propose a partitioned method for the monolithic formulation of the Stokes-Biot system that incorporates Lagrange multipliers enforcing the interface conditions. The monolithic system is discretized using finite elements, and we establish…
Knowledge of the underlying mechanisms of multiphase flow dynamics in porous media is crucial for optimizing subsurface engineering applications like geological carbon sequestration. However, studying the micro-mechanisms of multiphase…
We develop a model describing long-range atom-atom interactions in a two-dimensional periodic or a-periodic lattice of optical centers considering spectral and spatial broadening effects. Using both analytical and numerical Green's function…
The collective behavior of chemically propelled sphere-dimer motors made from linked catalytic and noncatalytic spheres in a quasi-two-dimensional confined geometry is studied using a coarse-grained microscopic dynamical model. Chemical…
Particles are common in biological and environmental flows and are widely used in industrial and pharmaceutical applications. Their motion and flow dynamics are strongly affected by interactions with the surrounding flow structure. While…