Related papers: Structure of one-component polymer brushes: Ground…
We consider the rupture dynamics of a homopolymer chain pulled at one end at a constant loading rate. Our model of the breakable polymer is related to the Rouse chain, with the only difference that the interaction between the monomers is…
The mechanical properties of a polymeric network containing both crosslinks and sliplinks (entanglements) are studied using a multi-chain Brownian dynamics simulation. We coarse-grain at the level of chain segments connecting consecutive…
Phosphorene, a monolayer of black phosphorus (BP), is an elemental two-dimensional material with interesting physical properties, such as high charge carrier mobility and exotic anisotropic in-plane properties. To fundamentally understand…
This research paper comprehensively explores the effects of molecular weight and chain architecture on the interfacial and thermodynamic properties of cyclic and linear polymer blends. Utilizing the Kremer-Grest bead-spring model, the study…
The constitutive characterization of the uniformity and homogeneity of binary elastic composites is presented in terms of a combination of the material groupoids of the individual constituents. The incorporation of these two groupoids…
The conformational behavior of a coarse-grained finite polymer chain near an attractive spherical surface was investigated by means of multicanonical Monte Carlo computer simulations. In a detailed analysis of canonical equilibrium data…
The adsorption of a bottle-brush polymer end-grafted with one chain end of its backbone to a flat substrate surface is studied by Monte Carlo simulation of a coarse-grained model, that previously has been characterized in the bulk, assuming…
A nonequilibrium molecular dynamics computer simulation on microsegregated solutions of symmetrical diblock copolymers is reported. As the polymer concentration increases, the system undergoes phase transitions in the following order: body…
Rigid particles pack into structures, such as sand dunes on the beach, whose overall stability is determined by the average number of contacts between particles. However, when packing spatially extended objects with flexible shapes,…
We study the dynamics of a single chain polymer confined to a two dimensional cell. We introduce a kinetically constrained lattice gas model that preserves the connectivity of the chain, and we use this kinetically constrained model to…
The rheology of molecular brushes remains challenging to control due to the multiple length scales and relaxation processes involved and the lack of direct observation of molecular conformation during flow. We use molecular dynamics…
By solving the equilibrium equations for a polymer in a neutral polymer brush, the degree of interpenetration of two polymer brushes in contact and near contact is calculated. These results are used to calculate values of the force of…
The shape of semiflexible polymer rings is studied over their whole range of flexibility. Investigating the joint distribution of asphericity and nature of asphericity as well as their respective averages we find two distinct shape regimes…
One measure of geometrical complexity of a spatial curve is the number of crossings in a planar projection of the curve. For $N$-noded ring polymers with a fixed knot type, we evaluate numerically the average of the crossing number over…
A soft ellipsoid model for Gaussian polymer chains is studied, following an idea proposed by Murat and Kremer [J. Chem. Phys. 108, 4340 (1998)]. In this model chain molecules are mapped onto ellipsoids with certain shapes, and to each shape…
Entangled polymers are deformed by a strong shear flow. The shape of the polymer, called the form factor, is measured by small angle neutron scattering. However, the real-space molecular structure is not directly available from the…
The extent of coupling between the folding of a protein and its binding to a substrate varies from protein to protein. Some proteins have highly structured native states in solution, while others are natively disordered and only fold fully…
Hollow-section columns are one of the mechanically superior structures with high buckling resistance and high bending stiffness. The mechanical properties of the column are strongly influenced by the cross-sectional shape. Therefore, when…
We address a simple but fundamental issue arising in the study of graphene, as well as of other systems that have a crystalline structure with more than one atom per unit cell. For these systems, the choice of the tight-binding basis is not…
In this work we characterize the configurational space of a short chain of colloidal particles as function of the range of directional and heterogeneous isotropic interactions. The individual particles forming the chain are colloids…