Related papers: General weak segregation theory with an applicatio…
A model predicting the structure of repulsive, spherically symmetric, monodisperse particles confined between two walls is presented. We study the buckling transition of a single flat layer as the double layer state develops. Experimental…
A soft particle model for diblock (AB) copolymer melts is proposed. Each molecule is mapped onto two soft spheres built by Gaussian A- and B-monomer distributions. An approximate analytical expression for the joint distribution function for…
Recent advances in Generalized Ensemble simulations and microcanonical analysis allowed the investigation of structural transitions in polymer models over a broad range of local bending and torsion strengths. It is reasonable to argue that…
Self-consistent field theory (SCFT) is one of the useful methods to simulate phase separated structures of multi-component polymer systems. In this article, we propose an SCFT for semiflexible polymer melts, where the basic equations for…
We consider a system which consists of a Cahn-Hilliard equation coupled with a Cahn-Hilliard-Oono equation in a bounded domain of $\mathbb{R}^d$, $d = 2, 3$. This system accounts for macrophase and microphase separation in a polymer mixture…
Interfaces between lamellar and disordered phases, and grain boundaries within lamellar phases, are investigated employing a simple Landau free energy functional. The former are examined using analytic, approximate methods in the weak…
Due to remarkable advances in colloid synthesis techniques, systems of squares and cubes, once an academic abstraction for theorists and simulators, are nowadays an experimental reality. By means of a free minimization of the free-energy…
Microalloying elements tend to segregate to the matrix-precipitate phase boundaries to reduce the interfacial energy. The segregation mechanism is emerging as a novel design strategy for developing precipitation-hardened alloys with…
The effect of the external field on the weakly-discontinuous first-order phase transition is analyzed in the frame of the Landau theory. The transformation of the free energy expansion as a power series in the order parameter is suggested…
We generalize the Fredrickson-Helfand theory of the microphase separation in symmetric diblock copolymer melts by taking into account the influence of a time-independent homogeneous electric field on the composition fluctuations within the…
We present a technique for calculating free-energy profiles for the nucleation of multicomponent structures that contain as many species as building blocks. We find that a key factor is the topology of the graph describing the connectivity…
We consider a system of particles interacting via a purely repulsive, soft-core potential recently introduced to model effective pair interactions between dendrimers, which is expected to lead to the formation of crystals with multiple…
A recently proposed "DFT+dispersion" treatment (Rajchel et al., Phys. Rev. Lett., 2010, 104, 163001) is described in detail and illustrated by more examples. The formalism derives the dispersion-free density functional theory (DFT)…
Mesoscopic density functional theory for inhomogeneous mixtures of sperical particles is developed in terms of mesoscopic volume fractions by a systematic coarse-graining procedure starting form microscopic theory. Approximate expressions…
The possibility to induce demixing in a colloidal mixture by adding small polymers, or other equivalent depletant agents, is theoretically investigated. By use of Mean Field Theory, suitably generalized to deal with short range effective…
Phase separation may be driven by the minimization of a suitable free energy ${\cal F}$. This is the case, e.g., for diblock copolimer melts, where ${\cal F}$ is minimized by a steady periodic pattern whose wavelength $\lambda_{GS}$ depends…
By means of multicanonical computer simulations, we investigate thermodynamic properties of the aggregation of interacting semiflexible polymers. We analyze a mesoscopic bead-stick model, where nonbonded monomers interact via Lennard-Jones…
A binary mixture of particles interacting with spherically-symmetric potentials leading to microsegregation is studied by theory and molecular dynamics (MD) simulations. We consider spherical particles with equal diameters and volume…
We consider a diffuse interface model describing a ternary system constituted by a conductive diblock copolymer and a homopolymer acting as solvent. The resulting dynamics is modeled by two Cahn--Hilliard--Oono equations for the copolymer…
We investigate the formation of polycrystalline structures in a class of particle systems. The atomistic energy is modeled as a sum of particle energies that favor atoms being locally isometric to a reference lattice. The discrete frame…