Related papers: Diffusion-controlled intrachain reactions in polym…
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…
Polymer chains dissolved in a solvent take random conformations due to large internal degrees of freedom and are characterized geometrically by their average shape and size. The diffusive dynamics of such large macromolecules play an…
Chemical reactions inside cells are typically subject to the effects both of the cell's confining surfaces and of the viscoelastic behavior of its contents. In this paper, we show how the outcome of one particular reaction of relevance to…
A microscopic theory for cation diffusion in polymer electrolytes is presented. Based on a thorough analysis of molecular dynamics simulations on PEO with LiBF$_4$ the mechanisms of cation dynamics are characterised. Cation jumps between…
We study the reaction kinetics of end-functionalized polymer chains dispersed in an unreactive polymer melt. Starting from an infinite hierarchy of coupled equations for many-chain correlation functions, a closed equation is derived for the…
The interdiffusion of a solvent into a polymer melt has been studied using large scale molecular dynamics and Monte Carlo simulation techniques. The solvent concentration profile and weight gain by the polymer have been measured as a…
Intrachain contact formation rates, fundamental to the dynamics of biopolymer self-organization such as protein folding, can be monitored in the laboratory through fluorescence quenching measurements. The common approximations for the…
Based on a recently established formalism (U. Ebert, J. Stat. Phys. 82, 183 (1996)) we analyze the diffusive motion of a long polymer in a quenched random medium. The medium is modeled by a frozen semidilute polymer system. In the framework…
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…
Large scale molecular dynamics and grand canonical Monte Carlo simulation techniques are used to study the behavior of the interdiffusion of a solvent into an entangled polymer matrix as the state of the polymer changes from a melt to a…
We give a lower bound on the diffusion coefficient of a polymer chain in an entanglement network with kinematic disorder, which is obtained from an exact calculation in a modified Rubinstein-Duke lattice gas model with periodic boundary…
The model of directed polymer in a random environment is a fundamental model of interaction between a simple random walk and ambient disorder. This interaction gives rise to complex phenomena and transitions from a central limit theory to…
A system of a parabolic partial differential equation coupled with ordinary differential inclusions that arises from a closed-loop control problem for a thermodynamic process governed by the Allen-Cahn diffusion reaction model is studied. A…
Diffusion-limited association reactions are ubiquitous in nature. They are particularly important for biological reactions, where the reaction rates are often determined by the diffusive transport of the molecules on two-dimensional…
Recently single molecule experiments have shown the importance of internal friction in biopolymer dynamics. Such studies also suggested that the internal friction although independent of solvent viscosity has strong dependence on denaturant…
Dimerization and subsequent aggregation of polymers and biopolymers often occur under nonequilibrium conditions. When the initial state of the polymer is not collapsed or the final folded native state, the dynamics of dimerization can…
Contrary to some expectations, an experimental finding for a polymer that the solution intrinsic viscosity $[\eta]$ or the melt viscosity is linear in the polymer molecular weight $M$ does not indicate that polymer dynamics are Rouselike.…
Letting free polymers diffuse from solution into a crosslinked polymer gel is often a crucial processing step in the synthesis of multiphase polymer-based gels, e.g., core-shell microgels. Here we use coarse-grained molecular dynamics…
Ion-conducting glasses and polymer systems show several characteristic peculiarities in their composition-dependent diffusion properties and in their dynamic response. First we give a brief review of the current understanding of the ion…
Diffusion of symmetric diblock copolymer chains in macroscopically oriented lamellar block copolymers are studied in a molecular dynamics simulation. Results for diffusion constant both parallel $D_\parallel$ and perpendicular $D_\perp$ to…