Related papers: Density Functional Theory for Block Copolymer Melt…
Composition fluctuations in disordered melts of symmetric diblock copolymers are studied by Monte Carlo simulation over a range of chain lengths and interaction strengths. Results are used to test three theories: (1) the random phase…
In this paper we study a new model for patterns in two dimensions, inspired by diblock copolymer melts with a dominant phase. The model is simple enough to be amenable not only to numerics but also to analysis, yet sophisticated enough to…
A Brownian dynamics algorithm is used to describe the static behaviour of associative polymer solutions. Predictions for the fractions of stickers bound by intra-chain and inter-chain association, as a function of system parameters, such as…
We review various simple analytical theories for homopolymers within a unified framework. The common guideline of our approach is the Flory theory, and its various avatars, with the attempt of being reasonably self-contained. We expect this…
We present density-functional calculations for the interaction energy of monosubstituted benzene dimers. Our approach utilizes a recently developed fully nonlocal correlation energy functional, which has been applied to the pure benzene…
The density-functional (DF) theory provides a simple method for calculating the properties of an interacting system under an external potential by associating it with a corresponding non-interacting system. Here, we find some relations in…
Density functional theory, when applied to systems with $T\neq 0$, is based on the grand canonical extension of the Hohenberg-Kohn-Sham theorem due to Mermin (HKSM theorem). While a straightforward canonical ensemble generalization fails,…
We present a generalization of the Debye-H\"uckel free-energy-density functional of simple fluids to the case of two-component systems with arbitrary interaction potentials. It allows one to obtain the two-component Debye-H\"uckel integral…
Polymers confined in corrugated channels, i.e. channels of varying amplitude, display {multiple local maxima and minima of the diffusion coefficient upon increasing their degree of polymerization $N$}. We propose a theoretical effective…
We present a simple density functional theory for the solid phases of systems of particles interacting via soft-core potentials. In particular, we apply the theory to particles interacting via repulsive point Yukawa and Gaussian pair…
This article generalizes the notion of the local density of a many-body system to introduce collective coordinates as explicit degrees of freedom. It is shown that the energy of the system can be expressed as a functional of this object.…
Density functional theory for a simple model of dendrimers is proposed. The theory is based on fundamental measure theory which accounts for the hard-sphere repulsion of the segments and on the Wertheim first-order perturbation theory for…
It has been assumed until very recently that all long-range correlations are screened in three-dimensional melts of linear homopolymers on distances beyond the correlation length $\xi$ characterizing the decay of the density fluctuations.…
The Flory theory for a single polymer chain is derived as the lowest order of a cumulant expansion. In this approach, the full original Flory free energy (including the logarithmic term), is recovered. %This term does not change the…
We analyze the structure of the Fundamental Measure Theory for the free energy density functional of hard sphere mixtures. A comparative study of the different versions of the theory, and other density functional approaches, is done in…
We analyse a path to construct density functionals for the dispersion interaction energy from an expression in terms of the ground state densities and exchange-correlation holes of the isolated fragments. The expression is based on a…
A density functional theory is developed for fermions in one dimension, interacting via a delta-function. Such systems provide a natural testing ground for questions of principle, as the local density approximation should work well for…
Quantum dots with conduction electrons or holes originating from several bands are considered. We assume the particles are confined in a harmonic potential and assume the electrons (or holes) belonging to different bands to be different…
In this paper we study a model describing a copolymer in a micro-emulsion. The copolymer consists of a random concatenation of hydrophobic and hydrophilic monomers, the micro-emulsion consists of large blocks of oil and water arranged in a…
We study the directed polymer of length $t$ in a random potential with fixed endpoints in dimension 1+1 in the continuum and on the square lattice, by analytical and numerical methods. The universal regime of high temperature $T$ is…