Related papers: Developments in Multi-Chain Coarse-Grained Models …
Exactly solvable many-body systems are few and far between, and the utility of approximate methods cannot be overestimated. Entanglement mean field theory is an approximate method to handle such systems. While mean field theories reduce the…
Using Molecular Dynamics simulations, we study the force-induced detachment of a coarse-grained model polymer chain from an adhesive substrate. One of the chain ends is thereby pulled at constant speed off the attractive substrate and the…
We propose a simple friction model for isolated polymer chains on a solid substrate. The chains are pulled at constant velocity by one end, the other end can be trapped on the solid substrate on localised sites. We focus on the energy…
We construct a micromechanical version of an early model for topologically constrained polymers -- a 2D chain amongst point-like uncrossable obstacles -- which allows us to explicitly elucidate the role of topological forces beyond…
We examine entanglements using monomer contacts between pairs of chains in a Brownian-dynamics simulation of a polymer melt. A map of contact positions with respect to the contacting monomer numbers (i,j) shows clustering in small regions…
A novel numerical approach to analyze the mechanical behavior within composite materials including the inelastic regime up to final failure is presented. Therefore, a second-gradient theory is combined with phase-field methods to fracture.…
Multiscale simulation methods have been developed based on the local stress sampling strategy and applied to three flow problems with different difficulty levels: (a) general flow problems of simple fluids, (b) parallel (one-dimensional)…
The polymer systems are discussed in the framework of the Landau-Ginzburg model. The model is derived from the mesoscopic Edwards hamiltonian via the conditional partition function. We discuss flexible, semiflexible and rigid polymers. The…
Despite the significant increase in computational power, molecular modeling of protein structure using classical all-atom approaches remains inefficient, at least for most of the protein targets in the focus of biomedical research. Perhaps…
Structure-based coarse graining of molecular systems offers a systematic route to reproduce the many-body potential of mean force. Unfortunately, common strategies are inherently limited by the molecular mechanics force field employed.…
We combine computer simulations and scaling arguments to develop a unified view of polymer entanglement based on the primitive path analysis (PPA) of the microscopic topological state. Our results agree with experimentally measured plateau…
Continuum Monte-Carlo simulations at constant pressure are performed on short chain molecules at surfaces. The rodlike chains, consisting of seven effective monomers, are attached at one end to a flat twodimensional substrate. It is found…
We develop a general analysis of the diffusive dynamics of polydisperse polymers in the presence of chemical potential gradients, within the context of the tube model (with all species entangled). We obtain a set of coupled dynamical…
Atomistic first principles many-body computational studies were so far limited by the system size. In this work, we apply and expand the stochastic GW method allowing calculations of quasiparticle energies of giant systems. We introduce…
Coarse-graining techniques play a central role in reducing the complexity of stochastic models, and are typically characterised by a mapping which projects the full state of the system onto a smaller set of variables which captures the…
We introduce a coarse-grained stochastic network dynamics (CGSND) framework for modeling deformation and rupture in polymer networks. The method replaces explicit molecular dynamics (MD) or coarse-grained molecular dynamics (CGMD) with…
A polymer model given in terms of beads, interacting through Hookean springs and hydrodynamic forces, is studied. Brownian dynamics description of this bead-spring polymer model is extended to multiple resolutions. Using this multiscale…
We describe a simple coarse-grained model which is suited to study lipid layers and their phase transitions. Lipids are modeled by short semiflexible chains of beads with a solvophilic head and a solvophobic tail component. They are forced…
Soft condensed matter structures often challenge us with complex many-body phenomena governed by collective modes spanning wide spatial and temporal domains. In order to successfully tackle such problems mesoscopic coarse-grained (CG)…
This chapter deals with various aspects related to the adsorption of long chain-like macromolecules (polymers) onto solid surfaces. Physical aspects of the adsorption mechanism are elaborated mainly at thermodynamical equilibrium. The basic…