Search results for "Diagram"
showing 10 items of 795 documents
Core-melted clusters
1999
The possibility of the existence of a core-melted cluster is investigated. To this end, a pair potential is introduced, with the property that the solid state of the cluster is less dense than the liquid state. With this kind of potential, the cluster exhibits a quite unusual behavior. In addition to the known states, solid, liquid, and surface-melted, it can also be found in a “dense-liquid” phase (a disordered state appearing at low temperatures), a “core-melted” phase, and a “core-surface-melted” phase. In the core-melted phase, the external part of the cluster consists of atoms that are vibrating around regular crystalline sites, while the core atoms have much bigger mobility, sometimes…
Monte Carlo Simulation of Langmuir Monolayer Models
1998
We study a coarse grained, continuum model for Langmuir monolayers, i.e., monolayers of amphiphilic molecules on a polar substrate. The amphiphiles are represented by stiff chains of beads with one end grafted to a planar surface. Monte Carlo Simulations at constant pressure have been performed, using simulation boxes of variable size and variable shape. A number of techniques have been explored in order to obtain an efficient simulation algorithm. We discuss the resulting phase diagram, characterize the different phases, and analyze the conditions, under which they can be found.
Spinodal decomposition of polymer solutions: molecular dynamics simulations of the two-dimensional case.
2012
As a generic model system for phase separation in polymer solutions, a coarse-grained model for hexadecane/carbon dioxide mixtures has been studied in two-dimensional geometry. Both the phase diagram in equilibrium (obtained from a finite size scaling analysis of Monte Carlo data) and the kinetics of state changes caused by pressure jumps (studied by large scale molecular dynamics simulations) are presented. The results are compared to previous work where the same model was studied in three-dimensional geometry and under confinement in slit geometry. For deep quenches the characteristic length scale ℓ(t) of the formed domains grows with time t according to a power law close to [Formula: see…
Structure and Thermodynamics of Binary Mixtures (Solutions)
2014
The concepts of chapter 2 are generalized to binary liquid mixtures (solutions). With the help of the concept of number and concentration fluctuations contact to the thermodynamics of solutions and physical chemistry of solutions is made. The perturbative RPA is shown to be equivalent to Flory’s theory of regular solutions. The phase diagrams of regular solutions and metal-salt solutions are discussed and explained in terms of the theories.
How do droplets on a surface depend on the system size?
2002
Abstract We investigate the thermodynamics of inhomogeneous polymer melts in the framework of a coarse grained off-lattice model. Properties of the liquid–vapour interface and the packing of the melt in contact with an attractive wall are considered. We employ Monte Carlo simulations in the grand canonical ensemble to determine excess free energies, the wetting temperature and the pre-wetting line, as well as the pre-wetting critical point. Having determined the wetting properties and the phase diagram of the model polymer, we perform canonical Monte Carlo simulations of small droplets on a surface. This allows us to study the dependence of droplet size on the wetting properties. It is foun…
Spinodal Decomposition Kinetics of Colloid-Polymer Mixtures Including Hydrodynamic Interactions
2012
The phase separation dynamics of a model colloid-polymer mixture is studied by taking explicitly the hydrodynamic interactions caused by the solvent into account. Based on the studies on equilibrium phase behavior we perform a volume quench from the homogeneous region of the phase diagram deep into the region where colloid-rich and polymer-rich phases coexist. We demonstrate that the Multiparticle Collision Dynamics (MPCD) algorithm is well suited to study spinodal decomposition and present first results on the domain growth behavior of colloid-polymer mixtures in quasi two-dimensional confinement. On the one hand side we find that the boundary condition of the solvent with respect to the r…
Making Floryr–Huggins Practical: Thermodynamics of Polymer-Containing Mixtures
2010
The theoretical part of this article demonstrates how the original Flory–Huggins theory can be extended to describe the thermodynamic behavior of polymer-containing mixtures quantitatively. This progress is achieved by accounting for two features of macromolecules that the original approach ignores: the effects of chain connectivity in the case of dilute solutions, and the ability of polymer coils to change their spatial extension in response to alterations in their molecular environment. In the general case, this approach leads to composition-dependent interaction parameters, which can for most binary systems be described by means of two physically meaningful parameters; systems involving …
Phase diagram of dirty two-band superconductors and observability of impurity-induced s + i s state
2017
We investigate the phase diagram of dirty two-band superconductors. This paper primarily focuses on the properties and observability of the time-reversal symmetry-breaking s + is superconducting states, which can be generated in two-band superconductors by interband impurity scattering. We show that such states can appear in two distinct ways. First, according to a previously discussed scenario, the s + is state can form as an intermediate phase at the impurity-driven crossover between s± and s++ states. We show that there is a second scenario where domains of the s + is state exists in the form of an isolated dome inside the s± domain, completely detached from the transition between s± and…
The interplay between wetting and phase behaviour in binary polymer films and wedges: Monte Carlo simulations and mean field calculations
2005
By confining a binary mixture, one can profoundly alter its miscibility behaviour. The qualitative features of miscibility in confined geometry are rather universal and are shared by polymer mixtures as well as small molecules, but the unmixing transition in the bulk and the wetting transition are typically well separated in polymer blends. We study the interplay between wetting and miscibility of a symmetric polymer mixture via large scale Monte Carlo simulations in the framework of the bond fluctuation model and via numerical self-consistent field calculations. The film surfaces interact with the monomers via short-ranged potentials, and the wetting transition of the semi-infinite system …
Competition between submonolayer ordering and multilayer adsorption: Studies of simple lattice gas models
1986
Abstract We model condensation of adatoms at a substrate surface by a semi-infinite simple cubic lattice gas system. While in the bulk there is just a nearest-neighbour attractive interaction, in the first layer adjacent to the surface we allow for a periodic potential due to the substrate with a period of two lattice spacings, or for a next-nearest-neighbour repulsive interaction mediated by the substrate. Hence order-disorder phenomena may occur in the first layer, while only gas-liquid condensation transitions can occur in layers further away from the substrate surface. The ground-state phase diagrams of this model are obtained exactly, while the behaviour at nonzero temperatures is obta…