Related papers: Density functional methods for polymers: a coil-gl…
We study the activated motion of adsorbed polymers which are driven over a structured substrate by a localized point force.Our theory applies to experiments with single polymers using, for example, tips of scanning force microscopes to drag…
It is shown that the residual entropy (entropy minus that of the ideal gas at the same temperature and density) is mostly synonymous with the independent variable of density scaling, identifying a direct link between these two approaches.…
A system of soft ellipsoid molecules confined between two planar walls is studied using classical Density Functional Theory (DFT). Both the isotropic and nematic phases are considered. The excess free energy is evaluated using two different…
Single partially confined collapsed polymers are studied in two dimensions. They are described by self-avoiding random walks with nearest-neighbour attractions below the $\Theta$-point, on the surface of an infinitely long cylinder. For the…
The density functional theory is extended to account for self-bound systems. To this end the Hohenberg-Kohn theorem is formulated for the intrinsic density and a Kohn-Sham like procedure for an $N$--body system is derived using the…
We study a determinantal Coulomb gas in the complex plane associated with the external potential $$ Q(z)=\frac{1}{1-\tau^2}\big(|z|^2-\tau \text{Re } z^2\big)-2c\log|z-a|, $$ where $\tau\in[0,1)$, $c\ge0$, and $a\ge0$. In the regimes where…
A nonperturbative electron transfer rate theory is developed based on the reduced density matrix dynamics, which can be evaluated readily for the Debye solvent model without further approximation. Not only does it recover for reaction rates…
Polymer transport is investigated for two paradigmatic laminar flows having open and closed streamlines, respectively. For both types of flows we find transport depletion owing to the action of the polymers elastic degree of freedom. For…
Universal exact conditions guided the construction of most ground-state density functional approximations in use today. We derive the relation between the entropy and Mermin free energy density functionals for thermal density functional…
By means of contact-density chain-growth simulations, we investigate a simple lattice model of a flexible polymer interacting with an attractive substrate. The contact density is a function of the numbers of monomer-substrate and…
An accurate expression of the kinetic energy density of an electronic distribution in terms of the single particle reduced density matrix for atomic and molecular systems is a long-standing problem in electron structure theory. Existing…
We consider a Landau-de Gennes model for a polydisperse, inhomogeneous suspension of colloidal inclusions in a nematic host, in the dilute regime. We study the homogenised limit and compute the effective free energy of the composite…
Monte Carlo simulations are used to study the conformational properties of a folded semiflexible polymer confined to a long channel. We measure the variation in the conformational free energy with respect to the end-to-end distance of the…
In this article we study the thermal response functions for two one-dimensional models, namely the Hubbard and spin-less fermion $t$-$V$ models. By exactly diagonalizing finite sized systems we calculate dynamical electrical,…
We present a theoretical approach to study the dynamics of spherical, cylindrical and ellipsoidal charge distributions under their self-Coulomb field and a stochastic force due to collisions and random motions of charged particles. The…
We investigated the static and dynamic properties of a Rouse ring polymer modified by introducing an effective, spherically symmetric, attractive potential of entropic nature and a memory function describing the effect of dynamic…
We prove by means of a renormalization group method that in weakly interacting many-electron systems at half-filling on a periodic hyper-cubic lattice, the free energy density uniformly converges to an analytic function of the coupling…
We study the phenomenon of migration of the small molecular weight component of a binary polymer mixture to the free surface using mean field and self-consistent field theories. By proposing a free energy functional that incorporates…
We consider a model mixture of hard colloidal spheres and non-adsorbing polymer chains in a theta solvent. The polymer component is modelled as a polydisperse mixture of effective spheres, mutually noninteracting but excluded from the…
The change of the structure of concentrated colloidal suspensions upon addition of non-adsorbing polymer is studied within a two-component, Ornstein-Zernicke based liquid state approach. The polymers' conformational degrees of freedom are…