Related papers: Parallel multiscale modeling of biopolymer dynamic…
We present a hybrid numerical method to introduce hydrodynamics in dynamic self-consistent field (SCF) studies of inhomogeneous polymer systems. It solves a set of coupled dynamical equations: The Navier-Stokes equations for the fluid flow,…
We discuss two topics that we have encountered in our lattice-Boltzmann simulations of complex fluids: the sizes of droplets in particle-stabilised emulsions and deformable particles in fluid flow. The common factor in these seemingly…
The optical properties of molecules close to plasmonic nanostructures greatly differ from their isolated molecule counterparts. To theoretically investigate such systems in a Quantum Chemistry perspective, one has to take into account that…
We present the detailed analysis of the diffusive transport of spatially inhomogeneous fluid mixtures and the interplay between structural and dynamical properties varying on the atomic scale. The present treatment is based on different…
The birth of the lattice Boltzmann method (LBM) fulfils a dream that simple arithmetic calculations can simulate complex fluid flows without solving complicated partial differential flow equations. Its power and potential of resolving more…
The focus of this paper is the numerical solution of a pore-scale model for the growth of a permeable biofilm. The model includes water flux inside the biofilm, different biofilm components, and shear stress on the biofilm-water interface.…
Much of our mechanistic understanding of the functions of biological macromolecules is based on static structural experiments, which can be modelled either as single structures or conformational ensembles. While these provide us with…
Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…
We consider the passage of long polymers of length N through a hole in a membrane. If the process is slow, it is in principle possible to focus on the dynamics of the number of monomers s on one side of the membrane, assuming that the two…
We study the translocation process of a polymer in the absence of external fields for various pore diameters $b$ and membrane thickness $L$. The polymer performs Rouse and reptation dynamics. The mean translocation time $<\tau_t>$ that the…
Dynamic density functionals (DDFs) are popular tools for studying the dynamical evolution of inhomogeneous polymer systems. Here, we present a systematic evaluation of a set of diffusive DDF theories by comparing their predictions with data…
Using Langevin dynamics simulations, we investigate the influence of polymer-pore interactions on the dynamics of biopolymer translocation through nanopores. We find that an attractive interaction can significantly change the translocation…
In this work we discuss the coupling of two mesoscopic approaches for fluid dynamics, namely the lattice Boltzmann method (LB) and the multiparticle collision dynamics (MPCD) \cite{kapral2008multiparticle} to design a new class of flexible…
This review summarizes recent progress in investigating polymer systems by using Differential dynamic microscopy (DDM), a rapidly emerging approach that transforms a commercial microscope by combining real-space information with the…
In this article we introduce a novel coupled algorithm for massively parallel direct numerical simulations of electrophoresis in microfluidic flows. This multiphysics algorithm employs an Eulerian description of fluid and ions, combined…
Multiphase flows with high density ratios, such as water and air flows, have recently been simulated using the lattice Boltzmann (LB) method. This approach corresponds to solving the phase field equations, such as the Cahn-Hilliard and…
Solute transport in fluid-particle systems is a fundamental process in numerous scientific and engineering disciplines. The simulation of it necessitates the consideration of solid particles with intricate shapes and sizes. To address this…
The macroscopic behavior of the solution of a coupled system of partial differential equations arising in the modeling of reaction-diffusion processes in periodic porous media is analyzed. Our mathematical model can be used for studying…
The interaction of supercritical turbulent flows with granular sediment beds is challenging to study both experimentally and numerically; this challenging task has hampered the advances in understanding antidunes, the most characteristic…
Herein an alternative model to reptation to describe concentrated polymer dynamics is developed. The model assumes that the chains act as blobs that are able to diffuse past each other in a compressed state. Allowing that the local…