Related papers: Polymer Knots in Thin Films: Thickness Dependence,…
Hybrid systems consisting of metal-fullerene composites exhibit intriguing properties but often suffer from thermal instability. With proper control, such instability can be harnessed to enable the formation of sophisticated nanostructures…
When fluid is confined between two molecularly smooth surfaces to a few molecular diameters, it shows a large enhancement of its viscosity. From experiments it seems clear that the fluid is squeezed out layer by layer. A simple solution of…
Monte Carlo simulations are used to study the conformational behavior of a semiflexible polymer confined to cylindrical and conical channels. The channels are sufficiently narrow that the conditions for the Odijk regime are marginally…
The viscoelastic properties of thin polymeric films represent a central issue, especially for nanotechnological applications. In particular, it is highly relevant the dependence of viscoelasticity on the temperature. For polystyrene it is…
In this Letter we investigate the rupture instability of thin liquid films by means of a bifurcation analysis in the vicinity of the short-scale instability threshold. The rupture time estimate obtained in closed form as a function of the…
An extended Molecular-Dynamics study of the short-time "glassy" elasticity exhibited by a polymer melt of linear fully-flexible chains above the glass transition is presented. The focus is on the infinite-frequency shear modulus $G_\infty$…
The behaviour of materials under spatial confinement is sensitively dependent on the nature of the confining boundaries. In two dimensions, confinement within a hard circular boundary inhibits the hexagonal ordering observed in bulk systems…
Topological entanglements in polymers are mimicked by sliding rings (slip-links) which enforce pair contacts between monomers. We study the force-extension curve for linear polymers in which slip-links create additional loops of variable…
The interplay of topological constraints and persistence length of ring polymers in their own melt is investigated by means of dynamical Monte Carlo simulations of a three dimensional lattice model. We ask if the results are consistent with…
The structure of thin terminated Bi(1 1 1) films of approximately 1 nm thickness is investigated from first principles. Our density functional theory calculations show that covalent bonds to the surface can change the orientation of the…
Using extensive molecular dynamics simulations, we investigate the slowing down of dynamics in a 3D system of ring polymers by varying the ambient pressure and the stiffness of the rings. Our study demonstrates that the stiffness of the…
Simulations are used to examine the microscopic origins of strain hardening in polymer glasses. While traditional entropic network models can be fit to the total stress, their underlying assumptions are inconsistent with simulation results.…
This study investigates the probability of threading in star catenanes under good solvent conditions using molecular dynamics simulations, emphasizing the influence of ring rigidity. Threading in these systems arises from the interplay…
Semiflexible polymers are widely used as a paradigm for understanding structural phases in biomolecules including folding of proteins. Here, we compare bead-spring and bead-stick variants of coarse-grained semiflexible polymer models that…
The determination of density profiles with knowing the phase information of complex reflection coefficient for neutron specularly reflected from a film, yields unique results. Recently it has been shown that the phase can be determined by…
We use molecular simulations to explore how sample dimensions and interfacial properties impact some generic aspects of the mechanical and structural behavior of nanoconfined materials. Specifically, we calculate the strain-dependent…
Hydrodynamic interactions as modeled by Multi-Particle Collision Dynamics can dramatically influence the dynamics of fully flexible, ring-shaped polymers in ways not known for any other polymer architecture or topology. We show that steady…
Synthetic copolymers and biopolymers, such as polypeptides and double-stranded DNA, often exhibit strong variations in bending stiffness along their contour, which can significantly impact conformational behavior at larger scales. To…
Thin films buckle easily and form wrinkled states in regions of well defined size. The extent of a wrinkled region is typically assumed to reflect the zone of in-plane compressive stresses prior to buckling, but recent experiments on…
The (isothermic) compressibility of lattice knots can be examined as a model of the effects of topology and geometry on the compressibility of ring polymers. In this paper, the compressibility of minimal length lattice knots in the simple…