Related papers: Intra-Globular Structures in Multiblock Copolymer …
Monte Carlo simulation on the crystallization of double crystalline diblock copolymer unravels an intrinsic relationship between block asymmetry and crystallization behaviour. We model crystalline A-B diblock copolymer, wherein the melting…
This study presents a computational investigation of self-assembly and rheological behaviour of multichain amphiphilic block copolymers under varying chain length, architecture, composition, and shear rate. Using Brownian dynamics (BD)…
We investigate the localization of a hydrophobic - polar (HP) - regular copolymer at a selective solvent-solvent interface with emphasis on the impact of block length $M$ on the copolymer behavior. The considerations are based on simple…
We present a study of the parallel tempering (replica exchange) Monte Carlo method, with special focus on the feedback-optimized parallel tempering algorithm, used for generating an optimal set of simulation temperatures. This method is…
Reactions at a strongly segregated interface of a symmetric binary polymer blend are investigated via Monte Carlo simulations. End functionalized homopolymers of different species interact at the interface instantaneously and irreversibly…
Bridging algorithms are global Monte Carlo moves which allow for an efficient sampling of single polymer chains. In this manuscript we discuss the adaptation of three bridging algorithms from lattice to continuum models, and give details on…
The folding transition of single, long semiflexible polymers was studied with special emphasis on the chain length effect using Monte Carlo simulations. While a relatively short chain (10-25 Kuhn segments) undergoes a large discrete…
We extensively study the phase diagram of a diblock copolymer melt confined in a cylindrical nanopore using real-space self-consistent mean-field theory. We discover a rich variety of new two-dimensional equilibrium structures that have no…
Spontaneous self-assembly in molecular systems is a fundamental route to both biological and engineered soft matter. Simple micellisation, emulsion formation, and polymer mixing principles are well understood. However, the principles behind…
Metastable structures in macromolecular and colloidal systems are non-equilibrium states that often have long lifetimes and cause difficulties in simulating equilibrium. In order to escape from the long-lived metastable states, we propose a…
Extensive Monte Carlo data analysis gives clear evidence that collapsed linear polymers in two dimensions fall in the universality class of athermal, dense self-avoiding walks, as conjectured by B.Duplantier [Phys.Rev.Lett. 71, 4274…
We report grand canonical Monte Carlo simulations of the critical point properties of homopolymers within the Bond Fluctuation model. By employing Configurational Bias Monte Carlo methods, chain lengths of up to N=60 monomers could be…
We investigate, using numerical simulations and analytical arguments, a simple one dimensional model for the swelling or the collapse of a closed polymer chain of size N, representing the dynamical evolution of a polymer in a \Theta-solvent…
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…
The phase behavior of symmetric diblock copolymers under three-dimensional (3D) soft confinement is investigated using the self-consistent field theory. The soft confinement is realized in binary blends composed AB diblock copolymers and C…
We present a detailed study of the static and dynamic behavior of long semiflexible polymer chains in a melt. Starting from previously obtained fully equilibrated high molecular weight polymer melts [{\it Zhang et al.} ACS Macro Lett. 3,…
Two dimensional (2D) classical system of dipole particles confined by a quadratic potential is studied. For clusters of N < 81 particles ground state configurations and appropriate eigenfrequencies and eigenvectors for the normal modes are…
We investigate a lattice model of polymers where the nearest-neighbour monomer-monomer interaction strengths differ according to whether the local configurations have so-called ``hydrogen-like'' formations or not. If the interaction…
A system of two self and mutual interacting ring polymers, close together in space, can display several competing equilibrium phases and phase transitions. Using Monte Carlo simulations and combinatorial arguments on a corresponding lattice…
We present a new parallel supercomputer implementation of the Monte-Carlo method for simulating the dynamical evolution of globular star clusters. Our method is based on a modified version of Henon's Monte-Carlo algorithm for solving the…