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We report molecular dynamics simulation results on the equilibrium properties of polymer thin films adsorbed onto flat and curved substrates. We first systematically determine the contact angle of polymer droplets on flat substrates as a…
We study surface effects in amorphous polymer systems by means of computer simulation. In the framework of molecular dynamics, we present two different methods to prepare such surfaces. {\em Free} surfaces are stabilized solely by…
A model-based description of the scaling and radial location of turbulent fluctuations in turbulent pipe flow is presented and used to illuminate the scaling behaviour of the very large scale motions. The model is derived by treating the…
The structural aspects of polyacrylamide thin films annealed at degradation threshold temperature have been studied as a function of annealing time using in situ X-ray reflectivity technique in vacuum. We observe significant decrease of…
We consider the dynamics and kinetic roughening of interfaces embedded in uniformly random media near percolation treshold. In particular, we study simple discrete ``forest fire'' lattice models through Monte Carlo simulations in two and…
By means of computer simulations, we investigate the relaxation of the Rouse modes in a simple bead-spring model for non-entangled polymer blends. Two different models are used for the fast component, namely fully-flexible and semiflexible…
The dynamics of ring polymer melts are studied via molecular dynamics simulations of the Kremer-Grest bead-spring model. Rouse mode analysis is performed in comparison with linear polymers by changing the chain length. Rouse-like behavior…
A fundamental step in the rational design of vascular targeted particles is the firm adhesion at the blood vessel walls. Here, a combined Lattice Boltzmann Immersed Boundary model is presented for predicting the near wall dynamics of…
Direct numerical simulations of turbulent flow in a channel with one rigid and one viscoelastic wall are performed. An Eulerian-Eulerian model is adopted with a level-set approach to identify the fluid-compliant material interface. Focus is…
The flow behaviors of polymer melt composed of short chains with ten beads between parallel plates are simulated by using a hybrid method of molecular dynamics and computational fluid dynamics. Three problems are solved: creep motion under…
In systems characterized by a rough potential energy landscape, local energetic minima and saddles define a network of metastable states whose topology strongly influences the dynamics. Changes in temperature, causing the merging and…
A method is formulated, based on combining self-consistent field theory with dynamically corrected transition state theory, for estimating the rates of adsorption and desorption of end-constrained chains (e.g. by crosslinks or…
I develop a kinetic mechanism to explain chain folding in polymer crystallization which is based on the competition between the formation of stems, which is due to frequent occupations of trans states along the chains in the supercooled…
In this paper, we study the local linear convergence properties of a versatile class of Primal-Dual splitting methods for minimizing composite non-smooth convex optimization problems. Under the assumption that the non-smooth components of…
We compare theoretical and simulation results for static and dynamic properties for a model of particles interacting via a spherically symmetric repulsive ramp potential. The model displays anomalies similar to those found in liquid water,…
We investigate the dynamics of Mott-insulating regions of a trapped bosonic gas as the interaction strength is changed linearly with time. The bosonic gas considered is loaded into an optical lattice and confined to a parabolic trapping…
We present fully atomistic Molecular Dynamics simulation results on a main-chain polymer, 1,4-Polybutadiene, in the merging region of the $\alpha$- and $beta$-relaxations. A real space analysis reveals the occurrence of localized motions…
We study the localisation of lattice polymer models near a permeable interface in two dimensions. Localisation can arise due to an interaction between the polymer and the interface, and can be altered by a preference for the bulk solvent on…
Walls in discrete element method simulations of granular flows are sometimes modeled as a closely packed monolayer of fixed particles, resulting in a rough wall rather than a geometrically smooth wall. An implicit assumption is that the…
The density functional approach for classical associating fluids is used to explore the wetting phase diagrams for model systems consisting of water and graphite-like solid surfaces chemically modified by a small amount of grafted chain…