Proposal for manipulating functional interface properties of composite organic semiconductors with addition of designed macromolecules.

The arrangement of the electronic levels in an interface between organic semiconductors is crucial for the operation of devices such as solar cells and light emitting diodes. With the addition of designed macromolecules, we show that it is possible to control the relative position of the highest occupied molecular orbital and lowest unoccupied molecular orbital levels, and consequently improve the performance. The designed macromolecules consist of two end segments, each compatible with one of the interface components, and a central segment which adds functionality to the interface. The tails control the position and the orientation of the functional units. When the central functional unit is an electric dipole, an electrostatic field is created due to the orientation of the dipoles, which shifts the electronic levels in a controlled way. We develop a theoretical framework, based on self-consistent field theory, to study the concentration and the orientation of the central functional units. We find that the levels can shift by as much as several tenths of an eV.

Feigenbaum cascade of discrete breathers in a model of DNA.

We demonstrate that period-doubled discrete breathers appear from the anticontinuum limit of the driven Peyrard-Bishop-Dauxois model of DNA. These novel breathers result from a stability overlap between subharmonic solutions of the driven Morse oscillator. Subharmonic breathers exist whenever a stability overlap is present within the Feigenbaum cascade to chaos and therefore an entire cascade of such breathers exists. This phenomenon is present in any driven lattice where the on-site potential admits subharmonic solutions. In DNA these breathers may have ramifications for cellular gene expression.

Stress distributions in diblock copolymers.

We demonstrate how a generalized self-consistent field theory for polymer melts that includes elastic stress and strain fields can be applied to the study of AB diblock copolymers melts. By obtaining the stress distributions for volume conserving strain loadings where lamellar and hexagonal morphologies are stable, we show that the local stress is reduced at the domain interface but slightly enhanced in the immediate vicinity of the interface. The overall stress profile is the result of the combined effects of chain connectivity across the interface, which yields a positive contribution, and the immiscible nature of the monomers, which leads to a stress reduction because of interfacial tension.

Quasiperiodic and chaotic discrete breathers in a parametrically driven system without linear dispersion.

We study a one-dimensional lattice of anharmonic oscillators with only quartic nearest-neighbor interactions, in which discrete breathers (DB's) can be explicitly constructed by an exact separation of their time and space dependence. Introducing parametric periodic driving, we first show how a variety of such DB's can be obtained by selecting spatial profiles from the homoclinic orbits of an invertible map and combining them with initial conditions chosen from the Poincaré surface of section of a simple Duffing's equation. Placing then our initial conditions at the center of the islands of a major resonance, we demonstrate how the corresponding DB can be stabilized by varying the amplitude of the driving. We thus discover around elliptic points a large region of quasiperiodic breathers, which are stable for very long times. Starting with initial conditions close to the elliptic point at the origin, we find that as we approach the main chaotic layer, a quasiperiodic breather either destabilizes by delocalization or turns into a chaotic breather, with an evidently broadbanded Fourier spectrum before it collapses. For some breather profiles stable quasiperiodic breathers exist all the way to the separatrix of the Duffing equation, indicating the presence of large regions of tori around the DB solution in the multidimensional phase space. We argue that these strong localization phenomena are due to the absence of phonon resonances, as there are no linear dispersion terms in our lattices. We also show, however, that these phenomena persist in more realistic physical models, in which weak linear dispersion is included in the equations of motion, with a sufficiently small coefficient.

ac conductivity in a DNA charge transport model.

We present the ac response of a DNA charge transport model, where the charge in the pi-stack interacts with the base-pair opening dynamics of the double strand. The calculated ac conductivity exhibits prominent peaks at polaron normal modes with electronic character, while weaker response appears at lower frequencies in the vibrational part of the polaron normal mode spectrum. Examples of the former, strong peaks, show redshifts as the amplitude of the ac field increases.

Multipeaked polarons in soft potentials.

We consider a minimal coupled charge / excitation-lattice model capturing a competition between linear polaronic self-trapping and the self-focusing effects of a soft nonlinear on-site potential. The standard single-humped polaron ceases to exist above a critical value of the coupling strength, closely related to the inflection point in the nonlinear potential. For couplings beyond this critical value, we find that successive multihumped polaronic solutions correspond to the lowest-energy stationary states of the system, which may admit interesting quantum resonance behavior.

Ordering mechanisms in triblock copolymers.

The ordering mechanisms for an ABC triblock copolymer system are studied using self-consistent field theory. We find a two-phase mechanism, similar to what has been suggested experimentally (two-step mechanism). Analysis of free energy components shows that the two-phase process comes about through a competition between stretching energy and interfacial energy. The mechanism is found to be sufficiently robust so as to make it potentially useful for device applications.

Existence and stability of discrete gap breathers in a diatomic beta Fermi-Pasta-Ulam chain.

We study the existence and stability of discrete breathers in a chain consisting of alternating light and heavy particles, with nearest-neighbor coupling containing quartic soft or hard anharmonicity. This study is focused on breathers with frequency in the gap that separates the acoustic and optical bands of the phonon spectrum. Simple analytical and physical results obtained through explicit solutions of algebraic equations demonstrate the possibility of the existence of gap breathers with both types of symmetry, i.e., symmetric and antisymmetric. The specific pattern depends on the type of anharmonicity present, i.e., soft or hard, and whether the center of the breather is on a light or a heavy particle. These analytical results are verified systematically through the use of a numerically exact procedure from the anticontinuous limit.

Soliton-breather reaction pathways.

We use a collective coordinate approach to investigate corpuscular properties of breathers in nonlinear lattice systems. We calculate the breather internal energy and inertial mass and use them to analyze the reaction pathways of breathers with kinks that are preformed in the lattice. We find that there is an effective kink-breather intraction potential that, under some circumstances, is attractive and has a double well shape. Furthermore, we find that in some cases the internal energy of a moving breather can be released during the reaction with the kink and subsequently transformed to kink translational energy. These breather properties seem to be model independent.