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Polymer systems in slab geometries are studied on the basis of the recently presented Gaussian Ellipsoid Model [J. Chem. Phys. 114, 7655 (2001)].The potential of the confining walls has an exponential shape. For homogeneous systems in…
We study the mixing in the presence of convective flow in a porous medium. Convection is characterized by the formation of vortices and stagnation points, where the fluid interface is stretched and compressed enhancing mixing. We analyze…
Star polymers can exhibit a heterogeneous dynamical behavior due to their internal structure. In this work we employ atomistic molecular dynamics simulations to study translational motion in non-entangled polystyrene and poly(ethylene…
The non-equilibrium structural and dynamical properties of a flexible polymer tethered to a reflecting wall and subject to oscillatory linear flow are studied by numerical simulations. Polymer is confined in two dimensions and is modeled as…
We study active surface wetting using a minimal model of bacteria that takes into account the intrinsic motility diversity of living matter. A mixture of "fast" and "slow" self-propelled Brownian particles is considered in the presence of a…
Understanding how entanglements affect the behaviour of polymeric complex fluids is an open challenge in many fields. To elucidate the nature and consequence of entanglements in dense polymer solutions, we propose a novel method: a…
Diffusive transport of small molecules within the internal structures of biological and synthetic material systems is complex because the crowded environment presents chemical and physical barriers to mobility. We explored this mobility…
The Rouse model can be regarded as the standard model to describe the dynamics of a short polymer chain under melt conditions. In this contribution, we explicitly check one of the fundamental assumptions of this model, namely that of a…
In this work we study the spreading dynamics of tiny liquid droplets on solid surfaces in the case where the ends of the molecules feel different interactions with respect to the surface. We consider a simple model of dimers and short…
A linear polymer grafted to a hard wall and underneath an AFM tip can be modelled in a lattice as a grafted lattice polymer (or self-avoiding walk) compressed underneath a piston approaching the wall. As the piston approaches the wall the…
The behavior of active matter under confinement poses significant challenges due to the intricate coupling between dynamics near boundaries and those in the bulk. A defining feature of active matter systems is that a substantial portion of…
We consider the Glauber dynamics for model of polymer interacting with a substrate or wall. The state space is the set of one-dimensional nearest-neighbor paths on $\mathbb{Z}$ with nonnegative integer coordinates, starting at $0$ and…
We explore the effect of an attractive interaction between parallel-aligned polymers, which are perpendicularly grafted on a substrate. Such an attractive interaction could be due to, e.g., reversible cross-links. The competition between…
In this work, we explore the dynamics of active entangled chains using molecular dynamics simulations of a modified Kremer-Grest model. The active chains are diluted in a mesh of very long passive linear chains, to avoid constraint release…
Bonding between polymeric interfaces is encountered widely in several industrial applications. Many of these bonding processes rely on time-consuming and temperature-dependent classical mechanism of polymer interdiffusion via reptation in a…
Unresolved thin-film dynamics often causes spurious coalescence in diffuse-interface simulations of multiphase flows. We address this issue by introducing a fully local repulsive near-contact flux in a conservative Allen--Cahn phase-field…
Multistable coupled map lattices typically support travelling fronts, separating two adjacent stable phases. We show how the existence of an invariant function describing the front profile, allows a reduction of the infinitely-dimensional…
The system of polymers in solvent mixtures is a widely-used model to represent biomolecular condensates in intracellular environments. Here, we apply a variational theory to control the center-of-mass of two polymers and perform the first…
In this paper, we study the equilibrium properties of polymer chains end-tethered to a fluid membrane. The loss of conformational entropy of the polymer results in an inhomogeneous pressure field that we calculate for gaussian chains. We…
Large-scale simulations of thermal welding of polymers are performed to investigate the rise of mechanical strength at the polymer-polymer interface with the welding time. The welding process is in the core of integrating polymeric elements…