Related papers: Parameterized Density Functional Models for Block …
We carry out numerical simulations of vesicle formation based on the density functional theory for block copolymer solutions. It is shown by solving the time evolution equations for concentrations that a polymer vesicle is spontaneously…
A non-isothermal phase field model that captures both displacive and diffusive phase transformations in a unified framework is presented. The model is developed in a formal thermodynamic setting, which provides guidance on admissible…
In this paper we consider a two-dimensional model of a copolymer consisting of a random concatenation of hydrophilic and hydrophobic monomers, immersed in a micro-emulsion of random droplets of oil and water. The copolymer interacts with…
This paper discusses the free energy of complex dislocation microstructures, which is a fundamental property of continuum plasticity. In the past, multiple models of the self energy of dislocations have been proposed in the literature that…
Brownian Dynamics simulations are carried out to understand the effect of temperature and dielectric constant of the medium on microphase separation of charged-neutral diblock copolymer systems. For different dielectric media, we focus on…
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…
Free energies are fundamental quantities governing phase behavior and thermodynamic stability in polymer systems, yet their accurate computation often requires extensive simulations and post-processing techniques such as the Bennett…
The self-consistent field theory is a popular and highly successful theoretical framework for studying equilibrium (co)polymer systems at the mesoscopic level. Dynamic density functionals allow one to use this framework for studying…
A study of parameter sensitivity of nuclear energy density functionals, initiated in the first part of this work \cite{NV.16}, is extended by the inclusion of data on ground-state properties of finite nuclei in the application of the…
The organization of water molecules and ions between charged mineral surfaces determines the stability of colloidal suspensions and the strength of phase-separated particulate gels. In this article we assemble a density functional that…
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…
We present a novel phase-field model development capability in the open source MOOSE finite element framework. This facility is based on the 'modular free energy' approach in which the phase-field equations are implemented in a general form…
We study Density Functional Theory models for systems which are translationally invariant in some directions, such as a homogeneous 2-d slab in the 3-d space. We show how the different terms of the energy are modified and we derive reduced…
Force field have for decades proven to be an indispensable tool for molecular simulations which are out of reach for ab-initio methods. Recent efforts to improve the accuracy of these simulations have focused on the inclusion of many-body…
We use thermodynamic perturbation theory to calculate the free energies and resulting phase diagrams of binary systems of spherical colloidal particles and interacting polymer coils in good solvent within an effective one-component…
A density functional theory for a macroion suspension is examined, where the excess free energy corresponds to the macroion self energy arising from the polarisation of the supporting electrolyte solution. This is treated within a…
We have studied structure formation in a confined block copolymer melt by means of dynamic density functional theory (DDFT). The confinement is two-dimensional, and the confined geometry is that of a cylindrical nanopore. Although the…
Nuclear mean-field models are briefly reviewed to illustrate its foundation and necessity of state dependence in effective interactions. This state dependence is successfully taken into account by the density dependence, leading to the…
We study the phase behavior of diblock copolymers in presence of an external electric field. We employ self-consistent field theory and treat the relevant Maxwell equation as an additional self-consistent equation. Because we do not treat…
We study a variational model for a diblock-copolymer/homopolymer blend. The energy functional is a sharp-interface limit of a generalisation of the Ohta-Kawasaki energy. In one dimension, on the real line and on the torus, we prove…