Related papers: Theory and Simulation of Multiphase Polymer System…
Polynomial dynamical systems describing interacting particles in the plane are studied. A method replacing integration of a polynomial multi--particle dynamical system by finding polynomial solutions of a partial differential equations is…
Encapsulation of chemicals using polymer membranes enables to control their transport and delivery for applications such as agrochemistry or detergency. To rationalize the design of polymer capsules, it is necessary to understand how the…
Field-theoretical method is efficient in predicting the assembling structures of polymeric systems. However, for the polymer/nanoparticle mixture, the continuous density description is not suitable to capture the realistic assembly of…
Multiphase poromechanics describes the evolution of multiphase flow in deformable porous media. Mathematical models for such multiphysics system are inheritely nonlinear, potentially degenerate and fully coupled systems of partial…
The Flory Huggins equation of state for monodisperse polymers can be turned into a density functional by adding a square gradient term, with a coefficient fixed by appeal to RPA (random phase approximation). We present instead a model…
A simple model for the formation of the polymer-enzyme conjugates has been proposed and described using corresponding extension of the Wertheim's first-order thermodynamic perturbation theory (TPT1) for the system of associating chain…
In this paper I describe the computer simulations that I have performed to critically examine the Lauritzen-Hoffman and the Sadler-Gilmer theories of polymer crystallization. In particular, I have computed the free energy profile for…
Traditionally, solubility and mixing belong to the realm of chemistry and material sciences and many standard textbooks on physical chemistry treat this problem, usually within the scope of thermodynamics. Here apart from thermodynamics we…
Traditional plastics demand a choice between durability (thermosets) and reprocessability (thermoplastics). Vitrimers are a recent class of polymer network combining both these qualities. Their increased cost of production can be offset by…
In this work, Flory-Huggins phase diagrams for correlated random copolymers with realistic chain lengths are calculated. This is achieved in two steps. At first we derive a distribution function of copolymer chains with respect to…
We propose a high-speed and accurate hybrid dynamic density functional theory for the computer simulations of the phase separation processes of polymer melts and blends. The proposed theory is a combination of the dynamic self-consistent…
Frontal polymerization is a promising energy-saving method for rapid fabrication of polymer components with good mechanical properties. In these systems, a small energy input is sufficient to convert monomers, from a liquid or soft solid…
The diffuse medium in and around galaxies can exist in a multi-phase state: small, cold gas clouds contributing significantly to the total mass embedded in pressure equilibrium with a hotter, more diffuse volume-filling component. Modeling…
We have developed a new multiscale simulation technique to investigate history-dependent flow behavior of entangled polymer melt, using a smoothed particle hydrodynamics simulation with microscopic simulators that account for the dynamics…
Polymers are diverse and versatile materials that have met a wide range of material application demands. They come in several flavors and architectures, e.g., homopolymers, copolymers, polymer blends, and polymers with additives. Searching…
In this thesis, we develop multiscale models for particle simulations in population dynamics. These models are characterised by prescribing particle motion on two spatial scales: microscopic and macroscopic. At the microscopic level, each…
This work introduces a method for generating generalized structures of amorphous polymers using simulated polymerization and molecular dynamics equilibration, with a particular focus on amorphous polymers. The techniques and algorithms used…
We investigate the phase behaviour of random copolymers melts via large scale Monte Carlo simulations. We observe macrophase separation into A and B--rich phases as predicted by mean field theory only for systems with a very large…
Over the past two decades polymer nanocomposites have received tremendous interest from industry and academia due to their advanced properties comparative to polymer blends. Many computational studies have revealed that the macroscopic…
We study ground states of a hybrid system consisting of a polymer and an attractive nanowire by means of computer simulations. Depending on structural and energetic properties of the substrate, we find different adsorbed polymer…