相关论文: Multiscale equilibration of highly entangled isotr…

We revisit an integrable lattice model of polymer collapse using numerical simulations. This model was first studied by Bl\"ote and Nienhuis in J. Phys. A. {\bf 22}, 1415 (1989) and it describes polymers with some attraction, providing thus…

We report results of molecular-dynamics simulations of a model polymer melt consisting of short non-entangled chains in the supercooled state above the critical temperature of mode-coupling theory (MCT). To analyse the dynamics of the…

We develop off-lattice simulations of semiflexible polymer chains subjected to applied mechanical forces using Markov Chain Monte Carlo. Our approach models the polymer as a chain of fixed-length bonds, with configurations updated through…

A thermodynamically related model is developed for describing elastic rubber-like behavior of amorphous and crystallizing polymers and demonstrated on example of simple extension. Both the “entropic” and “energetic”…

Molecular dynamics simulations were performed for a polymer melt. In quiescent states, the inter-chain interaction energy supported by each particle takes relatively large values persistently for long times if the particle is close to an…

Computer simulations are used to characterize the entropic force of one or more polymers tethered to the tip of a hard conical object that interact with a nearby hard flat surface. Pruned-enriched-Rosenbluth-method (PERM) Monte Carlo…

Certain models with purely repulsive pair interactions can form cluster crystals with multiply-occupied lattice sites. Simulating these models' equilibrium properties is, however, quite challenging. Here, we develop an expanded…

Dense rubbery networks are highly entangled polymer systems, with significant topological restrictions for the mobility of neighbouring chains and crosslinks preventing the reptation constraint release. In a mean field approach,…

The new method of the mean-field approximation is extended. An approach which enables to estimate some parameters of the transition from the isotropic state of hard sticks to the nematic ordering phase is suggested. An technique of the…

Liquid crystal elastomers (LCEs) are rubber-like solids that incorporate nematic mesogens (stiff rod-like molecules) as a part of their polymer chains. In recent years, isotropic-genesis, polydomain liquid crystal elastomers (I-PLCEs) has…

The conformational statistics of ring polymers in melts or dense solutions is strongly affected by their quenched microscopic topological state. The effect is particularly strong for untangled (i.e. non-concatenated and unknotted) rings,…

Results from numerical simulations of polymers under shear flow are compared with predictions for shear banding based on a model coupling Rolie-Poly-like tube dynamics to the entanglement dynamics mediated by Convected Constraint Release…

Using molecular dynamics simulation of a standard bead-spring model we investigate the density crossover scaling of strictly two-dimensional self-avoiding polymer chains focusing on properties related to the contact exponent set by the…

We present a theoretical approach to scale the artificially fast dynamics of simulated coarse-grained polymer liquids down to its realistic value. As coarse-graining affects entropy and dissipation, two factors enter the rescaling:…

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…

Bridging algorithms are global Monte Carlo moves which allow for an efficient sampling of single polymer chains. In this manuscript we discuss the adaptation of three bridging algorithms from lattice to continuum models, and give details on…

We present a new strategy for introducing population balances into full-chain constitutive models of living polymers with linear chain architectures. We provide equations to describe a range of stress relaxation processes covering both…

A Monte Carlo method is presented for the simulation of vitreous silica. Well-relaxed networks of vitreous silica are generated containing up to 300,000 atoms. The resulting networks, quenched under the BKS potential, display smaller…

Self-avoiding polymers in strictly two-dimensional ($d=2$) melts are investigated by means of molecular dynamics simulation of a standard bead-spring model with chain lengths ranging up to N=2048. % The chains adopt compact configurations…

This work presents a novel framework governing the development of an efficient, accurate, and transferable coarse-grained (CG) model of a polyether material. The proposed framework combines the two fundamentally different classical…