Related papers: Theory and Simulation of Multiphase Polymer System…
A challenging and fundamental research problem is the better understanding and control of the turbulent transport of heat in present-day tokamak fusion experiments. Recent developments in numerical methods along with enormous gains in…
A novel theory of hybrid quantum-classical systems is developed, utilizing the mathematical framework of constrained dynamical systems on the quantum-classical phase space. Both, the quantum and the classical descriptions of the respective…
In numerous solution-processed thin films, a complex morphology resulting from liquid-liquid phase separation (LLPS) or from polycrystallization arises during the drying or subsequent processing steps. The morphology has a strong influence…
Dynamic density functionals (DDFs) are popular tools for studying the dynamical evolution of inhomogeneous polymer systems. Here, we present a systematic evaluation of a set of diffusive DDF theories by comparing their predictions with data…
We study analytically a continuum model for phase-separation in binary polymer blends based on the Flory-Huggins-De Gennes free energy, by means of the self-consistent large-$n$ limit approach. The model is solved for values of the…
A wide variety of real random composites can be studied by means of prototypes of multiphase microstructures with a controllable spatial inhomogeneity. To create them, we propose a versatile model of randomly overlapping super-spheres of a…
We use specialized Monte Carlo simulation methods and moment free energy calculations to provide conclusive evidence that dense polydisperse spheres at equilibrium demix into coexisting fcc phases, with more phases appearing as the spread…
An existing phase-field model of two immiscible fluids with a single soluble surfactant present is discussed in detail. We analyze the well-posedness of the model and provide strong evidence that it is mathematically ill-posed for a large…
Microgels made of poly(N-isopropylacrylamide) are the prototype of soft, thermoresponsive particles widely used to study fundamental problems in condensed matter physics. However, their internal structure is far from homogeneous, and…
We have developed a simulation technique of multiscale Lagrangian fluid dynamics to tackle hierarchical problems relating to historical dependency of polymeric fluid. We investigate flow dynamics of dilute polymeric fluid by using the…
Polymer behavior in mixed solvents often exhibits intriguing phenomena, such as cosolvency, where a polymer that collapses in two individually poor solvents becomes soluble in their mixture. In this study, we employ a combination of…
Understanding the microstuctural evolution during the sintering process is of high relevance as it is a key part in many industrial manufacturing processes. Simulations are one avenue to achieve this understanding, especially field-resolved…
A simple application of classical density functional theory is derived and applied to a system of polymers grafted to a plane. The system is assumed to have symmetry in directions parallel to the grafting plane hence it being a…
Field-theoretic models have been used extensively to study the phase behavior of inhomogeneous polymer melts and solutions, both in self-consistent mean-field calculations and in numerical simulations of the full theory capturing…
Mean-field techniques provide a rather accurate description of single-chain conformations in spatially inhomogeneous polymer systems containing interfaces or surfaces. Intermolecular correlations, however, are not described by the…
We simulate a series of model polymer composites, composed of linear polymer strands and spherical, monodisperse filler particles (FP). These molecular dynamics simulations implement a coarse-grained, bead-spring force field and we vary…
The self-consistent field theory (SCFT) is a powerful framework for the study of the phase behavior and structural properties of many-body systems. In particular, polymeric SCFT has been successfully applied to inhomogeneous polymeric…
We study and predict the interfacial tension, solubility parameters and Flory-Huggins parameters of binary mixtures as functions of pressure and temperature, using multiscale numerical simulation. A mesoscopic approach is proposed for…
The phase diagram of water harbours many mysteries: some of the phase boundaries are fuzzy, and the set of known stable phases may not be complete. Starting from liquid water and a comprehensive set of 50 ice structures, we compute the…
The first well founded perturbation theory for classical solid systems is presented. Theoretical approaches to thermodynamic and structural properties of the hard-sphere solid provide us with the reference system. The traditional…