Related papers: Molecular-Dynamics Simulation of a Glassy Polymer …
We present a Bethe approximation to study lattice models of linear polymers. The approach is variational in nature and based on the cluster variation method (CVM). We focus on a model with $(i)$ a nearest neighbor attractive energy…
The lattice cluster theory (LCT) for semiflexible linear telechelic melts, developed in paper I, is applied to examine the influence of chain stiffness on the average degree of self-assembly and the basic thermodynamic properties of linear…
Understanding the nature of glass transition, as well as precise estimation of the glass transition temperature for polymeric materials, remain open questions in both experimental and theoretical polymer sciences. We propose a data-driven…
A polymer-chain network is a collection of interconnected polymer-chains, made themselves of the repetition of a single pattern called a monomer. Our first main result establishes that, for a class of models for polymer-chain networks, the…
We use non-equilibrium atomistic molecular dynamics simulations of unentangled melts of linear and star polymers ($\mathrm{C_{25}H_{52}}$) to study the steady-state viscoelastic response under confinement within nanoscale hematite $\left (…
We present a spherically-symmetric, steady-state model of galaxy clusters in which radiative cooling from the hot gas is balanced by heat transport through turbulent mixing. We assume that the gas is in hydrostatic equilibrium, and describe…
We study structural properties of a ring polymeric melt confined in a film in comparison to a linear counterpart using molecular dynamics simulations. Local structure orderings of ring and linear polymers in the vicinity of the surface are…
Numerical solutions of the mode-coupling theory (MCT) equations for a hard-sphere fluid confined between two parallel hard walls are elaborated. The governing equations feature multiple parallel relaxation channels which significantly…
We report the results of a molecular dynamics simulation of a supercooled binary Lennard-Jones mixture. By plotting the self intermediate scattering functions vs. rescaled time, we find a master curve in the $\beta$-relaxation regime. This…
We investigate by means of molecular dynamics simulation a coarse-grained polymer glass model focusing on (quasi-static and dynamical) shear-stress fluctuations as a function of temperature T and sampling time $\Delta t$. The linear…
We generalize and apply a microscopic force-level statistical mechanical theory of the activated dynamics of dilute spherical penetrants in glass-forming liquids to study the influence of permanent crosslinking in polymer networks on the…
Given the vast differences in interaction details, describing the dynamics of structurally disordered materials in a unified theoretical framework presents a fundamental challenge to condensed-matter physics and materials science. Here, we…
New inelastic X-ray scattering experiments have been performed in liquid lithium at two different temperatures: T=475 K (slightly above the melting point) and 600 K. Taking advantage of the absence of any kinematical restriction and…
We report the results of Monte Carlo simulations investigating the effect of a spherical confinement within a simple model for a flexible homopolymer. We use the parallel tempering method combined with multi-histogram reweighting analysis…
Activity-mediated unjamming of a confluent glassy system is crucial for several biological processes, such as embryogenesis and cancer metastasis. During these processes, the cells progressively change their junction properties,…
While lot of measurements describe the relaxation dynamics of the liquid state, experimental data of the glass dynamics at high temperatures are much scarcer. We use ultrafast scanning calorimetry to expand the timescales of the glass to…
By Monte Carlo simulations of a variant of the bond-fluctuation model without topological constraints we examine the center-of-mass (COM) dynamics of polymer melts in $d=3$ dimensions. Our analysis focuses on the COM displacement…
We have developed a new multiscale simulation technique to investigate history-dependent flow behavior of entangled polymer melt, using a smoothed particle hydrodynamics simulation with microscopic simulators that account for the dynamics…
We study the onset of rigidity near the glass transition (GT) in a short-chain polymer melt modelled by a bead-spring model, where all beads interact with Lennard-Jones potentials. The properties of the system are examined above and below…
The formation of chain-folded structures from the melt is observed in molecular dynamics simulations resembling the lamellae of polymer crystals. Crystallization and subsequent melting temperatures are related linearly to the inverse…