相关论文: Multiscale approach to equilibrating model polymer…
Molecular dynamics simulations are used to investigate the conformations of a single polymer chain, represented by the Kremer-Grest bead-spring model, in a solution with a Lennard-Jones liquid as the solvent when the interaction strength…
We propose an efficient Monte Carlo algorithm for the off-lattice simulation of dense hard sphere polymer melts using cluster moves, called event chains, which allow for a rejection-free treatment of the excluded volume. Event chains also…
We estimate the plateau moduli of highly entangled end-pinned bead-spring polymer melts with Z = 100 and Z = 200 from the time-dependent elastic response to a step strain, which we first extrapolate to infinite time and then interpolate to…
The behavior of polymers in combined flow and electric fields underlies many manufacturing processes but remains poorly understood. To address this, we model charged polymers across scales. We extend the original Rouse model for a…
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…
To study the cooling behavior and the glass transition of polymer melts in bulk and with free surfaces a coarse-grained weakly semi-flexible polymer model is developed. Based on a standard bead spring model with purely repulsive…
We review a coarse-graining strategy (multiblob approach) for polymer solutions in which groups of monomers are mapped onto a single atom (a blob) and effective blob-blob interactions are obtained by requiring the coarse-grained model to…
Structural and thermodynamic consistency of coarse-graining models across multiple length scales is essential for the predictive role of multi-scale modeling and molecular dynamic simulations that use mesoscale descriptions. Our approach is…
We review some recent coarse-graining and multi-scale methods, but also put forward some new ideas for addressing such issues. We find that, if one is guided by nonequilibrium statistical mechanics and thermodynamics, it is possible to…
Atomistic (atom-scale) and coarse-grained (meso-scale) simulations of structure and dynamics of poly-isoprene melts are compared. The local structure and chain packing is mainly determined by the atomistic details of the polymer…
We perform molecular-dynamics simulations for polymer melts of the coarse-grained polyvinyl alcohol model that crystallizes upon slow cooling. To establish the properties of its high temperature liquid state as a reference point, we…
We present an extensive set of simulation results for the stress relaxation in equilibrium and step-strained bead-spring polymer melts. The data allow us to explore the chain dynamics and the shear relaxation modulus, $G(t)$, into the…
Effective and fast convergence toward an equilibrium state for long-chain polymer melts is realized by a hybrid method coupling molecular dynamics and the elastic continuum. The required simulation time to achieve the equilibrium state is…
The classical bond-fluctuation model (BFM) is an efficient lattice Monte Carlo algorithm for coarse-grained polymer chains where each monomer occupies exclusively a certain number of lattice sites. In this paper we propose a generalization…
We present a kinetic model of crystal growth of polymers of finite molecular weight. Experiments help to classify polymer crystallization broadly into two kinetic regimes. One is observed in melts or in high molar mass polymer solutions and…
We study model near-critical polymer gelling systems made of gluten proteins dispersions stabilized at different distances from the gel point. We impose different shear rates and follow the time evolution of the stress. For sufficiently…
Multiblock copolymer chains in implicit nonselective solvents are studied by Monte Carlo method which employs a parallel tempering algorithm. Chains consisting of 120 $A$ and 120 $B$ monomers, arranged in three distinct microarchitectures:…
We investigate mutual local chain order in systems of fully flexible polymer melts in a simple generic bead-spring model. The excluded-volume interaction together with the connectivity leads to local ordering effects which are independent…
We have developed a technique to accelerate the acquisition of effectively uncorrelated configurations for off-lattice models of dense polymer melts which makes use of both parallel tempering and large scale Monte Carlo moves. The method is…
The scaling of the viscosity of polymer melts is investigated with regard to the molecular weight. We present a generalization of the Rubinstein-Duke model, which takes constraint releases into account and calculate the effects on the…