Related papers: Density Functional Theory for Block Copolymer Melt…
We compare two theoretical approaches to dielectric diblock copolymer melts in an external electric field. The first is a relatively simple analytic expansion in the relative copolymer concentration, and includes the full electrostatic…
A compressed knotted ring polymer in a confining cavity is modelled by a knotted lattice polygon confined in a cube in ${\mathbb Z}^3$. The GAS algorithm [17] is used to sample lattice polygons of fixed knot type in a confining cube and to…
A theory is developed for magnetically confined Fermi gas at low temperature based on the density functional theory. The theory is illustrated by numerical calculation of density distributions of Fermi atoms $^{40}$K with parameters…
A coarse-graining strategy for dilute and semi-dilute solutions of interacting polymers, and of colloid polymer mixtures is briefly described. Monomer degrees of freedom are traced out to derive an effective, state dependent pair potential…
We study the ternary Ohta-Kawasaki free energy that has been used to model triblock copolymer systems. Its one-dimensional global minimizers are conjectured to have cyclic patterns. However, some physical experiments and computer…
A density-functional theory is established for inhomogeneous superfluids at finite temperature, subject to time-dependent external fields in isothermal conditions. After outlining parallelisms between a neutral superfluid and a charged…
The properties of diluted symmetric A-B diblock copolymers at the interface between A and B homopolymer phases are studied by means of Monte Carlo (MC) simulations of the bond fluctuation model. We calculate segment density profiles as well…
Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…
We examine statistical field theories of polymeric fluids in view of performing numerical simulations. The partition function of these systems can be expressed as a functional integral over real density fields. The introduction of density…
Gross-Oliveira-Kohn density-functional theory (GOK-DFT) is an extension of DFT to excited states where the basic variable is the ensemble density, i.e. the weighted sum of ground- and excited-state densities. The ensemble energy (i.e. the…
In this paper the relationship between the density functional theory of freezing and phase field modeling is examined. More specifically a connection is made between the correlation functions that enter density functional theory and the…
A systematic strategy for the calculation of density functionals (DFs) consists in coding informations about the density and the energy into polynomials of the degrees of freedom of wave functions. DFs and Kohn-Sham potentials (KSPs) are…
We present the second of two articles on the small volume fraction limit of a nonlocal Cahn-Hilliard functional introduced to model microphase separation of diblock copolymers. After having established the results for the sharp-interface…
One of the most powerful strategies to address properties of real many-body systems is to incorporate data obtained for models, for example, to use data of the homogeneous electron gas in order to build the Local Density Approximation for…
A polydisperse system contains particles with at least one attribute $\sigma$ (such as particle size in colloids or chain length in polymers) which takes values in a continuous range. It therefore has an infinite number of conserved…
The depletion theory of nanoparticles immersed in a semidilute polymer solution is reinterpreted in terms of depleted chains of polymer segments. Limitations and extensions of mean-field theory are discussed. An explicit expression for the…
The Ohta-Kawasaki equation models the mesoscopic phase separation of immiscible polymer chains that form diblock copolymers, with applications in directed self-assembly for lithography. We perform a mathematical analysis of this model under…
From numerical minimization of a model free energy functional for a system of hard spheres, we show that the width of the local peaks of the time-averaged density field at a glassy free-energy minimum exhibits large spatial variation,…
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…
We apply self consistent field theory to twist grain boundaries of block copolymer melts. The distribution of monomers throughout the grain boundary is obtained as well as the grain boundary free energy per unit area as a function of twist…