Related papers: A Unified Thermo-Chemo-Mechanical Framework for Bu…
We present fully atomistic Molecular Dynamics simulation results on a main-chain polymer, 1,4-Polybutadiene, in the merging region of the $\alpha$- and $beta$-relaxations. A real space analysis reveals the occurrence of localized motions…
We present a generalized hydrodynamic stability theory for interacting particles in polydisperse particle-laden flows. The addition of dispersed particulate matter to a clean flow can either stabilize or destabilize the flow, depending on…
Progressive damage, which eventually leads to failure, is ubiquitous in biological and synthetic polymers. The simplest case to consider is that of elastomeric materials, which can undergo large reversible deformations with negligible rate…
We investigate the dynamical response of glass-forming systems composed of topologically constrained ring polymers subjected to an instantaneous thermal quench, employing large-scale molecular dynamics simulations. We demonstrate that the…
This paper examines the effect of cooling on disentanglement forces in polymers and the implications for both single chain pullout and polymer dynamics. I derive the explicit dependence of the distribution of these forces on temperature,…
Here we report the linear viscoelastic properties of amorphous poly(tetramethylene oxide) (PTMO), which is one of the key components in synthesizing segmented polyurethane (PU) elastomers. The temperature and molecular weight dependent…
Polydispersity is inevitable in industrially produced polymers. Established theories of polymer dynamics and rheology, however, were mostly built on monodisperse linear polymers. Dynamics of polydisperse polymers is yet to be fully explored…
We have carried out a quantitative analysis of the chain packing in polymeric melts using molecular dynamics simulations. The analysis involves constructing Voronoi tessellations in the equilibrated configurations of the polymeric melts. In…
Current paper presents the first attempt of the digitalization of a complex polymerization process representing free-radical polymerization of vinyl monomers in the presence of small additives of stable radicals TEMPO and C60 fullerene.…
In this paper, we investigate the structure of condensation fronts from warm diffuse gas to cold neutral medium (CNM) under the plane parallel geometry. The solutions have two parameters, the pressure of the CNM and the mass flux across the…
Purpose - This paper presents a first step toward developing a comprehensive methodology for fully resolved numerical simulations of fusion deposition modeling. Design/methodology/approach - A front-tracking/finite volume method previously…
Spontaneous pattern formation in living systems is driven by reaction-diffusion chemistry and active mechanics. The feedback between chemical and mechanical forces is often essential to robust pattern formation, yet it remains poorly…
The Euler buckling of rods is a long-studied mechanical instability, and it remains relevant to this day, as the constituent components in many biological and physical systems are linear polymers, such as microtubules or carbon nanotubes.…
Hybrid molecular dynamics/Monte Carlo simulations used to study melts of unentangled, thermoreversibly associating supramolecular polymers. In this first of a series of papers, we describe and validate a model that is effective in…
Characteristics of relaxed density profile and conformation of polymer chains are studied by a Monte Carlo simulation on a discrete lattice in three dimensions using different segmental (kink-jump $K$, crank-shaft $C$, reptation $R$)…
The structural properties of a linear polymer and its evolution in time have a strong bearing on its anisotropic stress response. The mean-square bond length and mean bond angle are the critical parameters that influence the time-varying…
In many industrial processes, pieces of the same polymer material are brought into contact at a temperature above the glass transition. Interdiffusion then takes place across the interface and leads to a strengthening of the junction.…
As a prototype of systems bearing a localization-delocalization transition, the strand-separation (melting) process in a double-stranded biopolymer is studied by a mapping to a quantum-mechanical problem with short-ranged potentials. Both…
Geopolymers are an emerging class of binding materials used in sustainable cements, concretes, and composites. However, despite growing research, the lack of standardised processes and stability analyses for formulating activator solutions…
Industrial polymeric materials often rely on antioxidants to achieve long-term reliability. Previous studies have frequently discussed the stabilization effect in the presence of macroscopic additive migration. However, the micro- to…