Search results for "Monte Carlo method"
showing 10 items of 1234 documents
Monte Carlo simulation of the glass transition in polymer melts: An application of MCT
1995
Abstract This paper reviews the results of a large scale Monte Carlo simulation for the dynamics of a supercooled polymer melt. The dynamics of the melt was studied by means of the time evolution of the incoherent intermediate scattering function φs q(t), which was monitored over seven decades in time. In an intermediate time window it is possible to describe the decay of φs q(t) quantitatively in the framework of mode-coupling theory, provided the extended version of the theory is used.
Escape transition of a compressed polymer mushroom under good solvent conditions
1999
The escape transition of a flexible polymer chain of chain length N, endgrafted at a hard wall and compressed by a piston of radius R, is studied by Monte Carlo simulation and by phenomenological arguments. In contrast to previous theories which have considered the transition as a function of a (fixed) height H of the piston above the wall, we consider the transition as a function of the conjugate variable, the force f acting on the piston. We find that the transition (which is sharp only for N → ∞) is characterized by a flat region of f in the f vs. H isotherm, i.e. a jump in the height occurs at the transition from Hesc,t to Himp,t, with (Himp,t − Hesc,t)/Hesc,t ≈ 0.26.
Monte Carlo and molecular dynamics simulation of the glass transition of polymers
1998
Two coarse-grained models for polymer chains in dense glass-forming polymer melts are studied by computer simulation: the bond-fluctuation model on a simple cubic lattice, where a bond-length potential favors long bonds, is treated by dynamic Monte Carlo methods, and a bead-spring model in the continuum with a Lennard-Jones potential between the beads is treated by Molecular Dynamics. While the dynamics of both models differ for short length scales and associated time scales, on mesoscopic spatial and temporal scales both models behave similarly. In particular, the mode coupling theory of the glass transition can be used to interpret the slowing down of the undercooled polymer melt. For the…
Computer Simulation of Polymers: Physics and Methods from Specific to Universal
2004
We will discuss in this contribution several aspects of the physics of polymers on different length and time scales and the simulation methods suited for their study. A Molecular Dynamics (MD) simulation of a chemically realistic model is needed to get quantitative insight into local relaxation processes. This study will also reveal the importance of four-particle correlations in polymer dynamics resulting from the presence of dihedral potentials along the chain. Universal largescale chain relaxation can be studied by realistic models as well, but in far better statistical accuracy by Monte Carlo (MC) simulations of a coarse-grained lattice model. Finally we will present considerations for …
Phase transitions in polymeric systems: A challenge for Monte Carlo simulation
1995
Polymers are more difficult to simulate than small molecule systems, due to the large size of random polymer coils (and their slow relaxation, that is observed when dynamic simulation algorithms are used). However, variation of the chain length N of a flexible polymer chain provides a very useful additional control parameter, allowing stringent tests of theories, and new physical phenomena may emerge. As an example of these concepts, critical phenomena in polymer mixtures are described. It is shown that unmixing of symmetrical mixtures ( N A = N B = N ) is described by an equation for the critical temperature T c ( N ) = aN + b rather than T c ∝ N as claimed by some theories. While for fini…
Standard Definitions of Persistence Length Do Not Describe the Local “Intrinsic” Stiffness of Real Polymer Chains
2010
On the basis of extensive Monte Carlo simulations of lattice models for linear chains under good and Θ solvents conditions, and for bottle-brush polymers under good solvent conditions, different me...
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…
Phase Separation of Colloid Polymer Mixtures Under Confinement
2013
Colloid polymer mixtures exhibit vapor-liquid like and liquid-solid like phase transitions in bulk suspensions, and are well-suited model systems to explore confinement effects on these phase transitions. Static aspects of these phenomena are studied by large-scale Monte Carlo simulations, including novel “ensemble switch” methods to estimate excess free energies due to confining walls. The kinetics of phase separation is investigated by a Molecular Dynamics method, where hydrodynamic effects due to the solvent are included via the multiparticle collision dynamics method.
Coil-bridge transition in a single polymer chain as an unconventional phase transition: theory and simulation.
2014
The coil-bridge transition in a self-avoiding lattice chain with one end fixed at height H above the attractive planar surface is investigated by theory and Monte Carlo simulation. We focus on the details of the first-order phase transition between the coil state at large height H ⩾ Htr and a bridge state at H ⩽ Htr, where Htr corresponds to the coil-bridge transition point. The equilibrium properties of the chain were calculated using the Monte Carlo pruned-enriched Rosenbluth method in the moderate adsorption regime at (H/Na)tr ⩽ 0.27 where N is the number of monomer units of linear size a. An analytical theory of the coil-bridge transition for lattice chains with excluded volume interact…
Orientational ordering transitions of semiflexible polymers in thin films: A Monte Carlo simulation
2011
Athermal solutions (from dilute to concentrated) of semiflexible macromolecules confined in a film of thickness D between two hard walls are studied by means of grand-canonical lattice Monte Carlo simulation using the bond fluctuation model. This system exhibits two phase transitions as a function of the thickness of the film and polymer volume fraction. One of them is the bulk isotropic-nematic first-order transition, which ends in a critical point on decreasing the film thickness. The chemical potential at this transition decreases with decreasing film thickness ("capillary nematization"). The other transition is a continuous (or very weakly first-order) transition in the layers adjacent …