Related papers: Predicting Polymer Brush Behavior in Solvents usin…
When a liquid drop spreads on an adaptive substrate the latter changes its properties what may result in an intricate coupled dynamics of drop and substrate. Here we present a generic mesoscale hydrodynamic model for such processes that is…
We present a multiscale modeling approach that integrates molecular dynamics simulations, machine learning, and the Elastically Collective Nonlinear Langevin Equation (ECNLE) theory to investigate the glass transition dynamics of polymer…
Methods of stochastic thermodynamics and hydrodynamics are applied to the a recently introduced model of active particles. The model consists of an overdamped particle subject to Gaussian coloured noise. Inspired by stochastic…
Polymer brushes normally swell in a good solvent and collapse in a poor solvent. An abnormal response of polymer brushes, so-called co-nonsolvency, is the phenomenon where the brush counter-intuitively collapses in a good solvent mixture.…
Shear responsive surfaces offer potential advances in a number of applications. Surface functionalisation using polymer brushes is one route to such properties, particularly in the case of entangled polymers. We report on neutron…
Using molecular simulations, we study the properties of a polymer brush in contact with an explicit solvent under Couette and Poiseuille flow. The solvent is comprised of chemically identical chains. We present evidence that individual,…
Molecular dynamics simulations are increasingly being used to investigate the structural evolution of polymers during mechanical deformation, but relatively few studies focus on the influence of boundary conditions on this evolution, in…
We probe, using the Surface Forces Apparatus, the thermal response of poly(N-isopropylacrylamide) (PNIPAM) brushes of various grafting densities, grown from plasma-activated mica by means of surface-initiated polymerization. We thus show…
Molecular Dynamics simulations of a coarse-grained bead-spring model of flexible macromolecules tethered with one end to the surface of a cylindrical pore are presented. Chain length $N$ and grafting density $\sigma$ are varied over a wide…
Self-consistent field approach is used to model a single end-tethered polymer chain on a substrate subject to various forces in three dimensions. Starting from a continuous Gaussian chain model, the following perturbations are considered:…
The quantum dynamics of a two-level system coupled to an Ohmic spin- bath is studied by means of the perturbation approach based on a unitary transformation. A scattering function $\xi_k$ is introduced in the transformation to take into…
We investigate an explicit example of how spatial decoherence can lead to hydrodynamic behavior in the late-time, long-wavelength regime of open quantum systems. We focus on the case of a single non-relativistic quantum particle linearly…
The transport coefficients of a granular fluid driven by a stochastic bath with friction are obtained by solving the inelastic Enskog kinetic equation from the Chapman-Enskog method. The heat and momentum fluxes as well as the cooling rate…
A geometrically nonlinear continuum mechanical theory is formulated for deformation and failure behaviors of amorphous polymers. The model seeks to capture material response over a range of loading rates, temperatures, and stress states…
We present a modified simulated annealing method with a dynamical choice of the cooling temperature. The latter is determined via a closed-loop control and is proven to yield exponential decay of the entropy of the particle system. The…
The Enskog kinetic theory for moderately dense gas-solid suspensions under simple shear flow is considered as a model to analyze the rheological properties of the system. The influence of the environmental fluid on solid particles is…
Understanding the dynamics of drops on polymer-coated surfaces is crucial for optimizing applications such as self-cleaning materials or microfluidic devices. While the static and dynamic properties of deposited drops have been well…
This bachelor project presents a theoretical model describing the resonant frequencies in rectangular and cylindrical tanks. It presents an experimental validation in the rectangular case. The resonant frequencies are determined and then…
The weakly compressible smoothed particle hydrodynamics (WCSPH) method has been employed to simulate various physical phenomena involving fluids and solids. Various methods have been proposed to implement the solid wall, inlet/outlet, and…
We present computer simulations of a simple bead-spring model for polymer melts with intramolecular barriers. By systematically tuning the strength of the barriers, we investigate their role on the glass transition. Dynamic observables are…