Related papers: Fast convergence to equilibrium for long-chain pol…
We use replica exchange Monte-Carlo simulations to measure the equilibrium equation of state of the disordered fluid state for a binary hard sphere mixture up to very large densities where standard Monte-Carlo simulations do not easily…
Melting and solidification processes are often affected by natural convection of the liquid, posing a multi-physics problem involving fluid flow, convective and diffusive heat transfer, and phase-change reactions. Enthalpy methods formulate…
We report a numerical study of the diffusiophoresis of short polymers using non-equilibrium molecular dynamics simulations. More precisely, we consider polymer chains in a fluid containing a solute which has a concentration gradient, and…
Investigating thermodynamic properties of liquid-solid transitions of flexible homopolymers with elastic bonds by means of multicanonical Monte Carlo simulations, we find crystalline conformations that resemble ground-state structures of…
Theoretically, solutions of the damped harmonic oscillator asymptotically approach equilibrium, i.e., the zero energy state, without ever reaching it exactly, and the critically damped solution approaches equilibrium faster than the…
The effective quasistatic conductivity of composite polymeric electrolytes is studied in terms of a hard-core--penetrable-layer model. Used to incorporate the interface phenomena (such as amorphization of the polymer matrix around filler…
This paper proposes a mode multigrid (MMG) method, and applies it to accelerate the convergence of the steady state flow on unstructured grids. The dynamic mode decomposition (DMD) technique is used to analyze the convergence process of…
A system of two self and mutual interacting ring polymers, close together in space, can display several competing equilibrium phases and phase transitions. Using Monte Carlo simulations and combinatorial arguments on a corresponding lattice…
This study presents an enhanced method for analyzing cluster dynamics, with a particular focus on tracking clusters' continuity over time using time-series data from molecular dynamics (MD) simulation. The proposed method was applied to…
When a flexible polymer is sucked into a localized small hole, the chain can initially respond only locally and the sequential nonequilibrium processes follow in line with the propagation of the tensile force along the chain backbone. We…
A mode-coupling theory for dense polymeric systems is developed which unifyingly incorporates the segmental cage effect relevant for structural slowing down and polymer chain conformational degrees of freedom. An ideal glass transition of…
We visualize entanglements in polymer melts using molecular dynamics simulation. A bead at an entanglement interacts persistently for long times with the non-bonded beads (those excluding the adjacent ones in the same chain). The…
Exact relaxation times and eigenfunctions for a simple mechanical model of polymer dynamics are obtained using supersymmetry methods of quantum mechanics. The model includes the finite extensibility of the molecule and does not make use of…
We investigate a reversible polymerization process in which individual polymers aggregate and fragment at a rate proportional to their molecular weight. We find a nonequilibrium phase transition despite the fact that the dynamics are…
Generic interactions e.g. the Coulomb or other long ranged radially symmetric repulsive interactions between monomers of bead-spring model of a semi-flexible polymer induce instabilities in a initially straight polymer chain to form long…
We examine a model in which a nonequilibrium phase transition from an active to an extinct state is observed. The order of this phase transition has been shown to be either continuous or first-order, depending on the parameter values and…
Motivated by results from an earlier Brownian Dynamics (BD) simulation for the collapse of a single, stiff polymer in a poor solvent [B. Schnurr, F. C. MacKintosh, and D. R. M. Williams, Europhys. Lett. 51 (3), 279 (2000)] we calculate the…
Polymer chains undergoing a continuous adsorption-desorption transition are studied through extensive computer simulations. A three-dimensional self-avoiding walk lattice model of a polymer chain grafted onto a surface has been treated for…
In this study, one-dimensional systems of masses connected by springs, i.e., spring-chain systems, are investigated numerically. The average kinetic energy of chain-end particles of these systems is larger than that of other particles,…
A hierarchical (triple scale) simulation methodology is presented for the prediction of the dynamical and rheological properties of high molecular weight entangled polymer melts. The methodology consists of atomistic, moderately…