Search results for "quantitative"

Interactions between polymer brush-coated spherical nanoparticles: the good solvent case.

2011

The interaction between two spherical polymer brushes is studied by molecular dynamics simulation varying both the radius of the spherical particles and their distance, as well as the grafting density and the chain length of the end-grafted flexible polymer chains. A coarse-grained bead-spring model is used to describe the macromolecules, and purely repulsive monomer-monomer interactions are taken throughout, restricting the study to the good solvent limit. Both the potential of mean force between the particles as a function of their distance is computed, for various choices of the parameters mentioned above, and the structural characteristics are discussed (density profiles, average end-to…

Elastic properties of polymer interfaces: Aggregation of pure diblock, mixed diblock, and triblock copolymers

2002

Block copolymers adsorbing to an interface between two immiscible homopolymers modify the elastic constants of this interface. Within self-consistent field calculations for Gaussian chains, we determine how the bending constants vary in dependence on the block copolymer concentration and architecture. Four phenomena are discussed. (i) When a tricritical or isotropic Lifshitz critical point is approached in a ternary mixture by varying the concentration of diblock copolymers or changing temperature, the elastic constants vanish. We determine the corresponding power laws, and show that the de Gennes--Taupin criterium for the stability of lamellar phases against undulations and the Ginzburg-La…

Rheological behaviour, filmability and mechanical properties of biodegradable polymer films

2014

The rheological properties in shear flow and non isothermal elongational flow of two biodegradable polymers, belonging to two different classes of materials, have been measured and compared with those of a film blowing grade high density polyethylene in order to assess the filmability of these polymers. The mechanical properties of isotropic and anisotropic samples have been also reported.

Phase Behaviour of Dye-Containing Liquid Crystalline Copolymers and their Mixtures with Low Molecular Weight Liquid Crystals

1985

Liquid crystalline side-chain polymers can be obtained by connecting the mesogenic groups and the polymer chain via a flexible spacer. The liquid crystalline polymers combine the well-known properties of low molecular weight liquid crystals with those of polymers.1

Adsorption of Oligomers and Polymers into a Polymer Brush Formed from Grafted Ring Polymers

2013

The interaction of a ring polymer brush with a solution containing oligomers or free linear flexible macromolecules is studied by Monte Carlo simulation, varying the chain length of the free chains, and in selected cases also the lengths of the rings. Two grafting densities are studied, corresponding to semidilute and very concentrated conditions, and a comparison with the corresponding case of brushes formed from grafted linear chains is made. Although the ring polymer linear dimensions in the brushes show an anomalous scaling with ring length, similar to (noncatenated) ring polymer melts, the concentration profiles of oligomers and long macromolecules in ring polymer brushes differ only v…

Nanoparticle dynamics in semidilute polymer solutions: Rings versus linear chains

2021

We study the dynamics of nanoparticles in semidilute solutions of ring and linear polymers using hybrid molecular dynamics–multiparticle collision dynamics simulations. The dynamics of the monomers, the polymer centers-of-mass, and the nanoparticles coincide for these two architectures for solutions of the same monomer concentration. The long time diffusivities of the nanoparticles follow the predictions of a polymer coupling theory [Cai et al., Macromolecules 44, 7853–7863 (2011)], suggesting that nanoparticle dynamics are coupled to segmental relaxations for both polymer architectures examined here. At intermediate time scales, the nanoparticle dynamics are characterized by subdiffusive e…

1984

The fiber patterns of a series of liquid crystalline polymers were analysed. For polymers with smectic phases and for polymers with long spacers and nematic phases, the mesogenic groups orient perpendicularly to the polymer main chains which are parallel to the fiber axis. The fiber pattern indicate a short range order of the mesogenic groups analogous to that in low-molecular weight liquid crystals. For polymers with short spacer groups and nematic phases qualitatively different fiber patterns are found. These fiber patterns are indicative for a special nematic phase formed by ribbon-like molecules.

Monte carlo simulation of the glass transition of polymer melts

2007

The bond fluctuation model of polymer melts is presented as a reasonable compromise between simulation efficiency and realistic chemical detail. It is shown that inclusion of a potential energy that depends on the length of the effective bonds connecting the effective monomers easily creates a conflict between configurational entropy of dense packing and the energetic tendency of the bonds to stretch. This competition leads to a glass transition of the model, which very well describes many features of real systems.

Unexpectedly normal phase behavior of single homopolymer chains

2006

Employing Monte Carlo simulations, we show that the topology of the phase diagram of a single flexible homopolymer chain changes in dependence on the range of an attractive square well interaction between the monomers. For a range of attraction larger than a critical value, the equilibrium phase diagram of the single polymer chain and the corresponding polymer solution phase diagram exhibit vapor (swollen coil, dilute solution), liquid (collapsed globule, dense solution), and solid phases. Otherwise, the liquid-vapor transition vanishes from the equilibrium phase diagram for both the single chain and the polymer solution. This change in topology of the phase diagram resembles the behavior k…

A Monte Carlo study of diffusion in "living polymers"

1996

We report the first numeric experiments on diffusion in living polymers (polymers that can break and recombine reversibly, and are characterized by an exponential molecular weight distribution). In the simulation we use a modification of the bond fluctuation model which is known to reproduce the correct Rouse dynamics of polymer chains. The diffusion coefficient D reveals a Rouse-type behaviour D ∝ 1/L, where L is the average chain length of the polydisperse system. We also find a D ∝ exp [ − V/2kBT] dependence on the bond energy V, whereas at constant temperature the diffusion coefficient turns out to be inversely proportional, D ∝ ρ−1, to the monomer density of the system ρ in agreement w…