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We report a simulation study for bottle-brush polymers grafted on a rigid backbone. Using a standard coarse-grained bead-spring model extensive molecular dynamics simulations for such macromolecules under good solvent conditions are…
Polydispersity is inevitable in industrially produced polymers. Established theories of polymer dynamics and rheology, however, were mostly built on monodisperse linear polymers. Dynamics of polydisperse polymers is yet to be fully explored…
In this paper we study the shape characteristics of a polymer chain in a good solvent using a mesoscopic level of modelling. The dissipative particle dynamics simulations are performed in the $3D$ space at a range of chain lengths $N$. The…
The deformation and break-up of Newtonian/viscoelastic droplets are studied in confined shear flow. Our numerical approach is based on a combination of Lattice-Boltzmann models (LBM) and finite difference schemes, the former used to model…
When transported in confined geometries rigid fibers show interesting transport dynamics induced by friction with the top and bottom walls. Fiber flexibility causes an additional coupling between fiber deformation and transport and is…
In this contribution, we investigate the fundamental mechanism of plasticity in a model two-dimensional network glass. The glass is generated by using a Monte Carlo bond-switching algorithm and subjected to athermal simple shear…
Patterns are quotidian in nature. Distinct multiscale patterns are generally a consequence of nonequilibrium dynamical processes associated with mechanical or hydrodynamic instabilities. In this thesis, I report experimental investigations…
We consider the simplest representative of the class of multiply branched polymer macromolecules, known as a pom-pom structure. The molecule consists of a backbone linear chain terminated by two branching points with functionalities…
Obtaining reliable estimates of the statistical properties of complex macromolecules by computer simulation is a task that requires high computational effort as well as the development of highly efficient simulation algorithms. We present…
Loop extrusion is one of the main processes shaping chromosome organisation across the cell cycle, yet its role in regulating DNA entanglement and nucleoplasm viscoelasticity remains overlooked. We simulate entangled solutions of linear…
Topological entanglements in polymers are mimicked by sliding rings (slip-links) which enforce pair contacts between monomers. We study the force-extension curve for linear polymers in which slip-links create additional loops of variable…
Within the mode-coupling theory (MCT) for the evolution of structural relaxation in glass-forming liquids, correlation functions and susceptibility spectra are calculated characterizing the rotational dynamics of a top-down symmetric…
The spatial correlations of entangled polymer dynamics are examined by molecular dynamics simulations and neutron spin-echo spectroscopy. Due to the soft nature of topological constraints, the initial spatial decays of intermediate…
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…
Molecular dynamic simulation enables one to correlate the evolution of the micro-structure with anisotropic stress when a material is subject to strain. The anisotropic stress due to a constant strain-rate load in a cross-linked polymer is…
Depletion forces play a role in the compaction and de-compation of chromosomal material in simple cells but it remains debatable whether they are sufficient to account for chromosomal collapse. We present coarse-grained molecular dynamics…
The longitudinal response of single semiflexible polymers to sudden changes in externally applied forces is known to be controlled by the propagation and relaxation of backbone tension. Under many experimental circumstances, realized, e.g.,…
Mixtures of polymers of varying topologies and stiffnesses display complex emergent rheological properties that often cannot be predicted from their single-component counterparts. For example, entangled blends of ring and linear polymers…
The molecular rearrangements of most fluids under flow and deformation do not directly follow the macroscopic strain field. In this work, we describe a phenomenological method for characterizing such non-affine deformation via the…
We investigate the structure and dynamics of a hard colloid-star polymer mixture in the range of its arrested phase separation, where an incipient demixing transition is interfering with a nearby vitrification line, focusing on the protein…