Search results for "Backbone chain"

Computer simulation of bottle-brush polymers with flexible backbone: good solvent versus theta solvent conditions.

2011

By Molecular Dynamics simulation of a coarse-grained bead-spring type model for a cylindrical molecular brush with a backbone chain of $N_b$ effective monomers to which with grafting density $\sigma$ side chains with $N$ effective monomers are tethered, several characteristic length scales are studied for variable solvent quality. Side chain lengths are in the range $5 \le N \le 40$, backbone chain lengths are in the range $50 \le N_b \le 200$, and we perform a comparison to results for the bond fluctuation model on the simple cubic lattice (for which much longer chains are accessible, $N_b \le 1027$, and which corresponds to an athermal, very good, solvent). We obtain linear dimensions of …

Structure of bottle brush polymers on surfaces: weak versus strong adsorption.

2011

Large-scale Monte Carlo simulations are presented for a coarse-grained model of cylindrical molecular brushes adsorbed on a flat structureless substrate, varying both the chain length N of the side chains and the backbone chain length N(b). For the case of good solvent conditions, both the cases of weak adsorption (only 10 to 15% of the monomers being bound to the surface) and strong adsorption (~40% of the monomers being bound to the surface, forcing the bottle brush into an almost 2D conformation) are studied. We focus on the scaling of the total linear dimensions of the cylindrical brush with both chain lengths N and N(b), demonstrating a crossover from rod-like behavior (for not very la…

Conformational studies of bottle-brush polymers absorbed on a flat solid surface.

2010

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 dilute solution under good solvent conditions. Applying the bond fluctuation model on the simple cubic lattice, we vary the backbone chain length $N_b$ from $N_b=67$ to $N_b = 259$ effective monomeric units, the side chain length $N$ from N=6 to N=48, and the grafting density $\sigma=1$, i.e., parameters that correspond well to the experimentally accessible range. When the adsorption energy strength $\epsilon$ is varied, we find that the adsorption tra…

1979

The thermal degradation behavior of head-to-head (H-H) and head-to-tail (H-T) polystyrenes and poly(vinylcyclohexane)s has been investigated by direct pyrolysis in a mass spectrometer. Both H-H and H-T isomers show only small differences in their initial temperatures of decomposition but remarkably different degradation processes. Whereas H-T polystyrene decomposes in accordance with earlier investigations mainly by a radicalic depolymerization into the monomer and yields only a small amount of dimer and trimer, the H-H polystyrene shows no unzipping and only a statistic degradation into oligomeric styrenes. The formation of stilbene is a diagnostic reaction of H-H polystyrene. The pyrolysi…