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An analytical model of mechanical stress in a polymer electrolyte membrane (PEM) of a hydrogen/air fuel cell with porous Water Transfer Plates (WTP) is developed in this work. The model considers a mechanical stress in the membrane is a…
During a giant eruption of a very massive star in the binary system, the companion star can accrete a large amount of mass that can change its properties and potentially its subsequent evolution. The effect depends on the companion mass,…
Effect of small additive molecules on the structural relaxation of polymer melts is investigated via molecular dynamics simulations. At a constant external pressure and a fixed number concentration of added molecules, the variation of…
Entanglement polytopes have been recently proposed as the way of witnessing the SLOCC multipartite entanglement classes using single particle information. We present first asymptotic results concerning feasibility of this approach for large…
The dynamics of dense particle packings near the jamming transition is characterized by correlated particle motion. The growth of dynamical heterogeneities, or strong spatial variations in the motion of the particles constituting the…
Large scale molecular dynamics simulations are used to study drying suspensions of a binary mixture of large and small particles in explicit and implicit solvents. The solvent is first modeled explicitly and then mapped to a uniform viscous…
Living systems produce copies of information-carrying molecules such as DNA by assembling monomer units into finite-length oligomer (short polymer) copies. We explore the role of initiation and termination of the copy process in the…
The advent of machine learning in materials science opens the way for exciting and ambitious simulations of large systems and long time scales with the accuracy of ab-initio calculations. Recently, several pre-trained universal machine…
Random sequential adsorption algorithm is a popular tool for modelling structure of monolayers built in irreversible adsorption experiments. However, this algorithm becomes very inefficient when the density of molecules in a layer rises.…
We propose a continuum theory to model the Mullins effect, which is ubiquitously observed in polymer composites. In the theory, the softening of the materials during the stretching process is accounted for by considering the delamination of…
Numerical results on the translocation of long biopolymers through mid-sized and wide pores are presented. The simulations are based on a novel methodology which couples molecular motion to a mesoscopic fluid solvent. Thousands of events of…
As an example for the interplay of structure, dynamics, and phase behavior of macromolecular systems, this article focuses on the problem of bottle-brush polymers with either rigid or flexible backbones. On a polymer with chain length…
We investigate the entanglement properties of multiparticle systems, concentrating on the case where the entanglement is robust against disposal of particles. Two qubits -belonging to a multipartite system- are entangled in this sense iff…
We present a new and general Monte Carlo iteration method for generalized ensembles. It consists of two elements: (1) a simple algorithm to distinguish between distributions arising from respectively equilibrium- and non-equilibrium…
Turbulent mixing and entrainment at the boundary of a cloud is studied by means of direct numerical simulations that couple the Eulerian description of the turbulent velocity and water vapor fields with a Lagrangian ensemble of cloud water…
From microactuators to biological tissues, non-porous materials with the ability to strongly expand when in contact with a solvent are ubiquitous. Consequently, the swelling of polymer systems such as hydrogel has received recently much…
We investigate the entanglement for a model of a particle moving in the lattice (many-body system). The interaction between the particle and the lattice is modelled using Hooke's law. The Feynman path integral approach is applied to compute…
We discuss the onset of the thermalization process in high-energy heavy-ion collisions from a weak coupling perspective, using classical-statistical real-time lattice simulations as a first principles tool to study the pre-equilibrium…
Hydrodynamic slippage plays a crucial role in the flow dynamics of thin polymer films, as recently shown by the analysis of the profiles of liquid fronts. For long-chained polymer films it was reported that a deviation from a symmetric…
I use a mean-field approximation to show the rapid collapse of heteropolymers from random walk size to a much smaller, molten globule state due to hydrophobic interactions, to be followed by a slower annealing process in which there is…