相关论文: Modelling of amorphous polymer surfaces in compute…
In this paper, we model the configurations of a system of hard rods by viewing each rod in a cell formed by its neighbors. By minimizing the free energy in the model and performing molecular dynamics, where, in both cases, the shape of the…
We show that smoothing of multiaffine surfaces that are generated by simulating a crosslinked polymer gel by a frustrated, triangular network of springs of random equilibrium lengths [G.M. Buend{\'\i}a, S.J. Mitchell, P.A. Rikvold, Phys.…
Soft solids and their surface deformations control the response of many natural and artificial systems. Yet, their underlying properties are vigorously debated, particularly for polymer networks. While molecular-scale theories predict no…
The crystallisation of entangled polymers from their melt is investigated using computer simulation with a coarse-grained model. Using hybrid Monte Carlo simulations enables us to probe the behaviour of long polymer chains. We identify…
A self-interacting polymer can undergo an orientational ordering transition, depending on the magnitude of the nematic interaction. The effect of embedding such a polymer into a flexible surface on this transition is studied on the…
In this study, a versatile methodology for initiating polymerization from monomers in highly cross-linked materials is investigated. As polymerization progresses, force-field parameters undergo continuous modification due to the formation…
Polymers confined to a narrow channel are subject to strong entropic forces that tend to drive the molecules apart. In this study, we use Monte Carlo computer simulations to study the segregation behavior of two flexible hard-sphere…
The surface of a thin liquid film with nonconstant curvature is unstable, as the Laplace pressure drives a flow mediated by viscosity. We present the results of experiments on one of the simplest variable curvature surfaces: a stepped…
A thin plate or slab, prepared so that opposite faces have different surface stresses, will bend as a result of the stress difference. We have developed a classical molecular dynamics (MD) formulation where (similar in spirit to…
We derive a Kinetic Monte Carlo model for studying how contacts form between confined surfaces in an ideal solution. The model incorporates repulsive and attractive surface-surface forces between a periodic (2+1)-dimensional solid-on-solid…
We present several ordering mechanisms in diblock copolymers. For temperatures above the order-disorder temperature and in the weak segregation regime, a linear response theory is presented which gives the polymer density in the vicinity of…
The polymer model framework is a classical tool from statistical mechanics that has recently been used to obtain approximation algorithms for spin systems on classes of bounded-degree graphs; examples include the ferromagnetic Potts model…
We present computer simulations of a simple bead-spring model for polymer melts with intramolecular barriers. By systematically tuning the strength of the barriers, we investigate their role on the glass transition. Dynamic observables are…
A phenomenological mean-field theory is used to investigate the properties of solvent-diluted di-block copolymers (BCP), in which the two BCP components (A and B) form a variety of phases that are diluted by a solvent (S). Using this…
We study block copolymers (BCP) on patterned substrates, where the top polymer film surface is not constrained but is a free interface that adapts its shape self-consistently. In particular, we investigate the combined effect of the free…
By employing monomer-resolved computer simulations and analytical considerations based on polymer scaling theory, we analyze the conformations and interactions of multiarm star polymers strongly adsorbed on a smooth, two-dimensional plane.…
We study the statistical properties of two hard spheres in a two dimensional rectangular box. In this system, the relation like Van der Waals equation loop is obtained between the width of the box and the pressure working on side walls. The…
We have studied biomembranes with grafted polymer chains using a coarse-grained membrane simulation, where a meshless membrane model is combined with polymer chains. We focus on the polymer-induced entropic effects on mechanical properties…
This paper explores the impact of surface area, volume, curvature and Lennard-Jones potential on solvation free energy predictions. Rigidity surfaces are utilized to generate robust analytical expressions for maximum, minimum, mean and…
Structure and dynamics of an active polymer on a smooth cylindrical surface are studied by Brownian dynamics simulations. The effect of active force on the polymer adsorption behavior and the combined effect of chain mobility, length N,…