Related papers: CMInject: Python framework for the numerical simul…
The description of forces across confined complex fluids still holds many challenges due to the possible overlap of different contributions. Here, an attempt is made to untangle the interaction between charged surfaces across nanoparticle…
The parameterization of simulation-based models is a central yet laborious task in computational chemistry and physics, often driven by human intuition and manual iteration. Automating this task necessitates the definition of suitable…
Droplet-based interphase synthesis provides means to produce nanoparticles with low polydispersity by controlling mass transport through droplet dynamics. An experimentally validated model, based on coupled computational fluid dynamics with…
The RMPCDMD software package performs hybrid Molecular Dynamics simulations, coupling Multiparticle Collision Dynamics to model the solvent and Molecular Dynamics to model suspended colloids, including hydrodynamics, thermal fluctuations,…
We present a simple and computationally efficient coarse-grained and solvent-free model for simulating lipid bilayer membranes. In order to be used in concert with particle-based reaction-diffusion simulations, the model is purely based on…
The efficient and voidless filling of microcavities is of great importance for Lab-on-a-Chip applications. However, predicting whether microcavities will be filled or not under different circumstances is still difficult due to the local…
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 show that macroscopic experiments can be used to investigate microscopic systems. Such macroscopic experiments enable testing the assumptions and results obtained by theoretical considerations or simulations that can not be…
The emergence of new nanoporous materials, based e.g. on 2D materials, offers new avenues for water filtration and energy. There is accordingly a need to investigate the molecular mechanisms at the root of the advanced performances of these…
Particle suspensions are ubiquitous in our daily life, but are not well understood due to their complexity. During the last twenty years, various simulation methods have been developed in order to model these systems. Due to varying…
FluidDyn is a project to foster open-science and open-source in the fluid dynamics community. It is thought of as a research project to channel open-source dynamics, methods and tools to do science. We propose a set of Python packages…
The recent advent of advanced microfabrication capabilities of microfluidic devices has driven attention towards the behavior of particles in inertial flows within microchannels for applications related to the separation and concentration…
We describe the thermodynamic state of a highly confined single-phase and single-component fluid in a slit pore using Hill's thermodynamics of small systems. This theory was more recently named nanothermodynamics. We start by constructing…
This paper provides open-source code that works as a viscometer of particle-based simulations of three-dimensional fluid-particle interaction systems, targetting slurry or suspension flow in chemical engineering. The smoothed dissipative…
We propose a novel framework for simulating ink as a particle-laden flow using particle flow maps. Our method addresses the limitations of existing flow-map techniques, which struggle with dissipative forces like viscosity and drag, thereby…
Two-phase flow phenomena underpin critical technologies such as hydrogen fuel cells, spray cooling, and combustion, where droplet dynamics govern performance and efficiency. Conventional optical diagnostics, including shadowgraphy and…
Nano-scale confinement of polymer in cone-shaped geometries occurs in many experimental situations. A flexible polymer confined in a cone-shaped nano-channel is studied theoretically and using molecular dynamics simulations. Distribution of…
The description of hydrodynamic interactions between a particle and the surrounding liquid, down to the nanometer scale, is of primary importance since confined liquids are ubiquitous in many natural and technological situations. In this…
MiMiC is a framework for performing multiscale simulations in which loosely coupled external programs describe individual subsystems at different resolutions and levels of theory. To make it highly efficient and flexible, we adopt an…
Multiparticle collision dynamics (MPCD) is a relatively new algorithm of fluid flow simulations that has been applied mostly to flows around simple objects. One might ask how it behaves in more complex flows. Therefore, we extend MPCD to…