Related papers: Thickness-dependent secondary structure formation …
By using Monte Carlo numerical simulation, this work investigates the phase behavior of systems of hard infinitesimally-thin circular arcs, from an aperture angle $\theta \rightarrow 0$ to an aperture angle $\theta \rightarrow 2 \pi$, in…
Helices are not generic outcomes of polymer collapse. Collapsed conformations of semiflexible polymers with isotropic attractions typically form globules, toroids, or rod-like structures, as seen in simulations and described by…
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…
The Monte Carlo carbyne model is modified to investigate the glass transition of the semi-flexible entangled polymer chains. The stochastic bombardment between monomers are monitored by Metropolis algorithm with help of the consideration of…
Polymer blends offer an exciting material for various potential applications due to their tunable properties by varying constituting components and their relative composition. Our simulation results unravel an intrinsic relationship between…
We describe size-varying cylindrical particles made from silicone elastomers that can serve as building blocks for robotic granular materials. The particle size variation, which is achieved by inflation, gives rise to changes in stiffness…
A crystal lattice, when confined to the surface of a cylinder, must have a periodic structure that is commensurate with the cylinder circumference. This constraint can frustrate the system, leading to oblique crystal lattices or to…
The functionality of proteins is related to their structure in the native state. Protein structures are made up of emergent building blocks of helices and almost planar sheets. A simple coarse-grained geometrical model of a flexible tube…
Thin films of binary mixtures that interact through isotropic forces and directionally specific "hydrogen bonding" are considered through Monte Carlo simulations. We show, in good agreement with experiment, that the single phase of these…
Consider a surface described by a Hamiltonian which depends only on the metric and extrinsic curvature induced on the surface. The metric and the curvature, along with the basis vectors which connect them to the embedding functions defining…
Toughness $\mathcal{T}$ of a brittle polymeric solid can be enhanced by blending another compatible and ductile polymer. While this common wisdom is generally valid, a generic picture is lacking that connects the atomistic details to the…
Proteins, chain molecules of amino acids, behave in ways which are similar to each other yet quite distinct from standard compact polymers. We demonstrate that the Flory theorem, derived for polymer melts, holds for compact protein native…
We present using simple scaling arguments and one step replica symmetry breaking a theory for the localization of semiflexible polymers in a quenched random environment. In contrast to completely flexible polymers, localization of…
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…
We review recent simulation studies of interfaces between immiscible homopolymer phases. Special emphasis is given to the presentation of efficient simulation techniques and powerful methods of data analysis, such as the analysis of…
Thermal conductivities (TCs) of the vast majority of amorphous polymers are in a very narrow range, 0.1 $\sim$ 0.5 Wm$^{-1}$K$^{-1}$, although single polymer chains possess TC of orders-of-magnitude higher. Entanglement of polymer chains…
We investigate interfacial properties between two highly incompatible polymers of different stiffness. The extensive Monte Carlo simulations of the binary polymer melt yield detailed interfacial profiles and the interfacial tension via an…
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…
We study the conformational behavior of a polymer adsorbed at an attractive nanostring and construct the complete structural phase diagram in dependence of the binding strength and effective thickness of the string. For this purpose, Monte…
We investigate the collective behavior of suspended thermoresponsive microgels, that expel solvent and subsequently decrease in size upon heating. Using a binary mixture of differently thermoresponsive microgels, we demonstrate how…