Search results for "Coil-globule transition"
showing 3 items of 3 documents
Simulation of Phase Transitions of Single Polymer Chains: Recent Advances
2006
The behaviour of a flexible polymer chain in solvents of variable quality in dilute solution is discussed both in the bulk and in the presence of an adsorbing wall. Monte Carlo simulations of coarse-grained bead-spring models and of the bond fluctuation model are presented and interpreted in terms of phenomenological theories and scaling concepts. Particular attention is paid to the behaviour of the polymer chain when the temperature of the polymer solution gets lower than the Theta temperature. It is argued that the adsorption transition line at the Theta temperature splits into lines of wetting and drying transitions of polymer globules attached to the wall. In addition, it is shown that …
New Results on the Collapse Transition(s) of Flexible Homopolymers
2007
We analyze the collapse transition of flexible homopolymer chains in the bond-fluctuation model employing the Wang-Landau Monte Carlo algorithm. The coil-globule transition is followed by a first order transition into a solid state occurring in the collapsed globule. In the thermodynamic limit (chain length to infinity) the topology of the phase diagram depends on the range of the attractive interaction between the monomers. For sufficiently large interaction range a normal behaviour of a continuous coil-globule transition at the Θ-temperature followed by a crystallization transition at lower temperature is observed. For short interaction range the first-order transition asymptotically can …
Structures of stiff macromolecules of finite chain length near the coil-globule transition: A Monte Carlo simulation
2000
Using a coarse-grained model of a semiflexible macromolecule, the equilibrium shapes of the chain have been studied varying both the temperature and the chain stiffness. We have applied Monte Carlo techniques using the bond fluctuation model for a chain length of N = 80 effective monomers, and two different types of interactions: a potential depending on the angle between successive bonds along the chain to control the chain stiffness, and an attractive interaction between non-bonded effective monomers to model variable solvent quality. In a diagram of states where chain stiffness and inverse temperature and used as variables, we find regions where the chain exists as coil, as spherical glo…