Search results for "Diagram"
showing 10 items of 795 documents
Towards the Quantitative Prediction of the Phase Behavior of Polymer Solutions by Computer Simulation
2009
The phase diagram of polymer solutions (cf. e.g. alkanes dissolved in supercritical carbon dioxide) is complicated, since there are four control parameters (temperature, pressure, monomer volume fraction, chain length of the polymer) and due to the interplay of liquid-vapor transitions and fluid-fluid unmixing. As a result I very intricate phase diagram topologies can result. An attempt to develop coarse-1 grained models that can deal with this task will be described. As usual, the polymers I will be modelled as off-lattice bead-spring chains, where several chemical monomers I are integrated into one effective bond, torsional degrees of freedom being dis-I regarded. But also a coarse-graine…
Effect of the phase behaviour of the solvent–antisolvent systems on the gas–antisolvent-crystallisation of paracetamol
2005
Abstract The influence of the phase behaviour of the solvent–antisolvent system on the process conditions for the gas–antisolvent process is investigated. The two fluids are modelled by the Peng–Robinson equation of state while the dissolved solid is described by a Clapeyron-type approach. Based on the correlation of the ternary system, a liquid–liquid immiscibility region has been found which hinders the proper crystallisation of the solute. A thorough investigation of the binary solvent–antisolvent system by the global phase diagram methods yields a criterion for the proper choice of the solvent. The crucial property turns out to be the distance of the solvent–antisolvent system from the …
Conformational Changes of a Single Semiflexible Macromolecule Near an Adsorbing Surface: A Monte Carlo Simulation
2009
The properties of a single semiflexible chain tethered to a planar surface with a long-ranged attractive potential are studied by means of Monte Carlo simulations. We employ the bond fluctuation lattice model and the Wang-Landau sampling technique. We present the diagram of states for semiflexible chains consisting of N = 64 and 128 monomer units as a function of temperature T and strength of the adsorption potential, epsilon(w), and also compare this with the diagram of states for flexible chains of these two lengths. The diagram of states consists of the regions of a coil, liquid globule, solid isotropic globule, adsorbed coil, and quasi-two-dimensional solid globule with nematic bond ord…
Analytical and Numerical Investigation of 3D Multilayer Detachment Folding
2013
Multilayer detachment folding, in which a sequence of sedimentary layers is compressed above a weaker salt layer, is a common mode of deformation in thin-skinned fold-and-thrust belts. Here, we investigate the dynamics of multilayer detachment folding with three different viscosities: lower detachment or salt layer, overlying weak layers and competent layers. A semi-analytical solution, based on thick plate analysis of multilayer systems, is used to create mechanical phase diagrams of folding dominant wavelength and growth rate as a function of material parameters. The validity of the phase diagrams is tested and confirmed beyond the nucleation stages of folding by performing several 2D and…
A soft-quadrumer model for diblock copolymers
2010
We present a new soft-particle type model for diblock copolymers and compare its phase diagram to experimental data as well as to results of other models. To determine the phase diagram we suggest studying geometrical characteristics of the mesophases. Diblock copolymer mesophases differ by the number and geometrical form of clusters of the two components formed in the mesophase. The form of these clusters can be characterized by values of the principle components of their gyration tensor and shape invariants determined from them. Alternatively, it has been suggested to use Minkowski functionals to characterize the global morphology of the different mesophases. We will also discuss the prac…
Phase Diagram of Random Copolymer Melts: A Computer Simulation Study
2004
We investigate the phase behavior of random copolymer melts via large-scale Monte Carlo simulations. The AB multiblock copolymers have, on average, symmetric composition and are characterized by a ...
Ferrochirality: a simple theoretical model of interacting, dynamically invertible, helical polymers, 2. Molecular field approach: supports and the de…
1995
Using a molecular field approach, the effect of interaction between reversibly invertible, helical polymers is investigated theoretically. The helices are modelled by nearest-neighbour statistical thermodynamics. If the interaction energy between two helices of common handedness is lower than that of oppositely handed ones, a critical temperature Tc exists, below which the system spontaneously must leave the racemic state, though there is no contact to any chiral centre or force. This is analogous to the second-order phase transition of ferromagnets. The critical point increases with molecular weight and optical persistence of the helices. At the critical point the system is highly sensitiv…
Polyelectrolytes Grafted to Curved Surfaces
1996
We present a scaling theory to describe equilibrium conformations of weakly charged polyelectrolyte molecules grafted at one end onto impermeable surfaces of various morphologies (spheres, cylinders) and of arbitrary curvature. We focus on the case of sufficiently densely grafted chains, i.e., on curved polyelectrolyte brushes. Different regimes of the behavior of curved polyelectrolyte brushes can be distinguished, depending on grafting density, surface curvature, and chain length. We present phase diagrams of the system describing these regimes and discuss the crossover conditions. We also analyze the effect of charge annealing in curved polyelectrolyte brushes.
The phase diagram of a single polymer chain: New insights from a new simulation method
2006
We present simulation results for the phase behavior of a single chain for a flexible lattice polymer model using the Wang-Landau sampling idea. Applying this new algorithm to the problem of the homopolymer collapse allows us to investigate not only the high temperature coil–globule transition but also an ensuing crystallization at lower temperature. Performing a finite size scaling analysis on the two transitions, we show that they coincide for our model in the thermodynamic limit corresponding to a direct collapse of the random coil into the crystal without intermediate coil–globule transition. As a consequence, also the many chain phase diagram of this model can be predicted to consist o…
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 …