Search results for "THERMODYNAMICS"

Magnetic forces in 2D foams

2005

The asymptotic expression for the ponderomotive force in the magnetic liquid film is derived and a role of the disjoining pressure in 2D magnetic foam formation is considered. New equation for the force balance at the vertex of 2D magnetic foam is proposed and modified Plateau rule for the films is obtained. The theoretical relation for the angle between films fits the experimental data for small magnetic Bond numbers very well.

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…

Computer Simulations for Polymer Dynamics

1991

In this paper we review recent work on the dynamics of polymeric systems using computer simulation methods. For a two-dimensional polymer melt, we show that the chains segregate and the dynamics can be described very well by the Rouse model. This simulation was carried out using the bond fluctuation Monte Carlo method. For three-dimensional (3d) melts and for the study of hydrodynamic effects, we use a molecular dynamics simulation. For 3d melts our results strongly support the concept of reptation. A detailed comparison to experiment shows that we can predict the time and length scales for the onset of reptation for a variety of polymeric liquids. For a single chain, we find the expected h…

2017

Computer simulations are used to model the phase change that occurs as glasses transition from a liquid phase to a so-called ``ideal glass phase.''

Brownian dynamics of polydisperse colloidal hard spheres: Equilibrium structures and random close packings

1994

Recently we presented a new technique for numerical simulations of colloidal hard-sphere systems and showed its high efficiency. Here, we extend our calculations to the treatment of both 2- and 3-dimensional monodisperse and 3-dimensional polydisperse systems (with sampled finite Gaussian size distribution of particle radii), focusing on equilibrium pair distribution functions and structure factors as well as volume fractions of random close packing (RCP). The latter were determined using in principle the same technique as Woodcock or Stillinger had used. Results for the monodisperse 3-dimensional system show very good agreement compared to both pair distribution and structure factor predic…

Phase transitions in polymer blends and block copolymer melts: Some recent developments

2005

The classical concepts about unmixing of polymer blends (Flory-Huggins theory) and about mesophase ordering in block copolymers (Leibler's theory) are briefly reviewed and their validity is discussed in the light of recent experiments, computer simulations and other theoretical concepts. It is emphasized that close to the critical point of unmixing non-classical critical exponents of the Ising universality class are observed, in contrast to the classical mean-field exponents implied by the Flory-Huggins theory. The temperature range of this non-mean-field behavior can be understood by Ginzburg criteria. The latter are also useful to discuss the conditions under which the linearized (Cahn-li…

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…

Method for wettability characterization based on contact line pinning.

2010

We demonstrate an efficient and reliable method for wettability characterization by determining the contact angle theta which a liquid-vapor interface makes with a solid wall. The purpose is to overcome the difficulties, related to the curvature of the liquid-vapor interface, which make measurements of theta rather uncertain, especially on the micro- and nanoscale. The method employs a specially designed slitlike channel in contact with a reservoir whereby the wettability of one of the slit walls is to be examined whereas the other (auxiliary) wall is separated by half into a lyophilic and a lyophobic part so as to pin the incoming fluid and fix the one end of the liquid-vapor interface. In…

Solid-liquid mass transfer coefficients in gas-solid-liquid agitated vessels

1998

The research on mass transfer coefficients in solid-liquid agitated systems has received substantial attention in the past, due both to the interest in fundamental aspects of mass transfer between particles and turbulent fluids and to the importance of practical applications. In contrast, little information is available on solid-liquid mass transfer when a third gaseous phase is also dispersed into the system, in spite of the importance of the applications of gas-solid-liquid agitated systems. In this work a suitable dissolution technique was used to measure the solid-liquid mass transfer coefficient in gas-solid-liquid vessels stirred by either radial or axial impellers. The mechanical pow…