相关论文: Smart polymer solution and thermal conductivity: H…
We perform molecular dynamics simulations of an idealized polymer melt surrounding a nanoscopic filler particle to probe the effects of a filler on the local melt structure and dynamics. We show that the glass transition temperature $T_g$…
Polyamide 6,6 (PA66) is a key engineering polymer, whose unique mechanical properties arise from strong interchain hydrogen bonding. However, its hygroscopic nature makes it highly sensitive to water uptake, which markedly alters its…
Interpenetrated Polymer Network (IPN) microgels of PNIPAM and PAAc have been investigated and the experimental data have been compared with theoretical models from the Flory-Rehner theory. We confirm that the swelling behavior of PNIPAM…
The static and dynamic properties of ring polymers in concentrated solutions remains one of the last deep unsolved questions in Polymer Physics. At the same time, the nature of the glass transition in polymeric systems is also not well…
In this work we investigated the question of how the molecular nature of the dielectric media and the polymer-solvent dielectric mismatch affect the collapse of a polyelectrolyte chain in solution by means of dissipative particle dynamics…
We have investigated the reduction of the glass transition temperature, $T_g$, for thin supported films of particularly small molecular weight ($M_W$ = 2 kg/mol) polystyrene, and found good agreement with earlier studies on larger…
Materials with strong electronic Coulomb correlations play an increasing role in modern materials applications. "Thermochromic" systems, which exhibit thermally induced changes in their optical response, provide a particularly interesting…
We present Molecular Dynamics simulations of the thermal glass transition in a dense model polymer liquid. We performed a comparative study of both constant volume and constant pressure cooling of the polymer melt. Great emphasis was laid…
We develop an effective medium model of thermal conductivity that accounts for both percolation and interface scattering. This model accurately explains the measured increase and decrease of thermal conductivity with loading in composites…
We investigate the crystallization of a single, flexible homopolymer chain using transition path sampling (TPS). The chain consists of N identical spherical monomers evolved according to Langevin dynamics. While neighboring monomers are…
We study statistical copolymerization effects on the upper critical solution temperature (CST) of generic homopolymers by means of coarse-grained Langevin dynamics computer simulations and mean-field theory. Our systematic investigation…
Conformational phases of a semiflexible off-lattice homopolymer model near an attractive substrate are investigated by means of multicanonical computer simulations. In our polymer-substrate model, nonbonded pairs of monomers as well as…
Latest since the landmark studies of Kovacs and co-workers on the glass transition of polymers, it is clear that thermally induced volume changes are of central importance for the understanding of the nature of the glass transition. Due to…
The immense dependence of the glass transition temperature $T_g$ on molecular weight $M$ is one of the most fundamentally and practically important features of polymer glass formation. Here, we report on molecular dynamics simulation of…
In this study, we propose a theoretical framework to investigate the interactions between flexible polymer chains, specifically polyelectrolytes (PEs). By calculating the system's free energy while considering position-dependent mutual…
The role of active stress on the conformational dynamics of a polymer has drawn significant interest due to its potential applications in understanding the energy landscape of protein structures, buckling of biopolymers, genomic spatial…
Dynamics of various biological filaments can be understood within the framework of active polymer models. Here we consider a bead-spring model for a flexible polymer chain in which the active interaction among the beads is introduced via an…
Polymer-related materials exhibit rich glassy behaviors at different length scales due to their various molecular structures and topological constraints. Recent studies have identified transient interpenetration of the long-chain rings…
The nature of the globule-coil transition of surface-confined polymers has been an issue of debate. Here this 2D collapse transition is studied through a partially directed lattice model. In the general case of polymers with positive…
Published dielectric relaxation measurements on polypropylene glycol and 1,4-polyisoprene are analyzed to determine the relative effect that thermal energy and volume have on the temperature dependence of the normal mode relaxation times,…