Related papers: Nonlinear elastodynamics and energy transport in b…
Elucidating transport mechanisms and predicting transport coefficients is crucial for advancing material innovation, design, and application. Yet, state-of-the-art calculations are restricted to exact simulations of small lattices with…
Using molecular dynamics simulations, we determine the linear and nonlinear viscoelastic properties of a model polymer melt in the unentangled regime. Several approaches are compared for the computation of linear moduli, including…
We present numerical studies of the transport dynamics of a charged soliton in conjugated polymers under the influence of an external time-dependent electric field. All relevant electron-phonon and electron-electron interactions are nearly…
This thesis focuses on the mechanisms of energy transport in multidimensional heterogeneous lattice models, studying in particular the case of the Klein-Gordon model of coupled anharmonic oscillators in one and two spatial dimensions. We…
I study heat and norm transport in a one-dimensional lattice of linear Schr\"odinger oscillators with conservative stochastic perturbations. Its equilibrium properties are the same of the Discrete Nonlinear Schr\"odinger equation in the…
While ubiquitous, energy redistribution remains a poorly understood facet of the nonequilibrium thermodynamics of biomolecules. At the molecular level, finite-size effects, pronounced nonlinearities, and ballistic processes produce behavior…
We develop a theoretical and computational approach to deal with systems that involve a disparate range of spatio-temporal scales, such as those comprised of colloidal particles or polymers moving in a fluidic molecular environment. Our…
Nonlinear behavior of electro-osmosis in dilute non-adsorbing polymer solutions with low salinity is investigated with Brownian dynamics simulations and a kinetic theory. In the Brownian simulations, the hydrodynamic interaction between the…
By employing a nonlinear quantum kicked rotor model, we investigate the transport of energy in multidimensional quantum chaos. Parallel numerical simulations and analytic theory demonstrate that the interplay between nonlinearity and…
Time-dependent Schroedinger's equation is integrated for a one-dimensional strongly-correlated electron system driven by large electric fields. For larger electric fields, many-body Landau-Zener tunneling takes place at anti-crossings of…
We present a general formalism able to derive the kinetic equations of polymer dynamics. It is based on the application of nonequilibrium thermodynamics to analyze the irreversible processes taking place in the conformational space of the…
Euler-Poincare equations are derived for the dynamical folding of charged molecular strands (such as DNA) modeled as flexible continuous filamentary distributions of interacting rigid charge conformations. The new feature is that the…
We present a method for solving the Worm Like Chain (WLC) model for twisting semiflexible polymers to any desired accuracy. We show that the WLC free energy is a periodic function of the applied twist with period 4 pi. We develop an analogy…
Transport through two one-dimensional interacting metals (Luttinger liquids) coupled together at a single point is analyzed. The dominant coupling mechanism is shown to be of electrostatic nature. Describing the voltage sources by boundary…
We present a numerical solution of the Worm-Like Chain (WLC) model for semi-flexible polymers. We display graphs for the end-to-end distance distribution and the force-extension relation expected from the model. We predict the expected…
Traditional models of wormlike chains in shear flows at finite temperature approximate the equation of motion via finite difference discretization (bead and rod models). We introduce here a new method based on a spectral representation in…
We develop a nonlinear model for electroosmotic transport in a constricted microchannel with a compliant lower wall, with applications to soft microfluidics, bio-inspired sensing, and energy harvesting. The formulation couples…
The multiphase Whitham modulation equations with $N$ phases have $2N$ characteristics which may be of hyperbolic or elliptic type. In this paper a nonlinear theory is developed for coalescence, where two characteristics change from…
A simple phenomenological model for describing the conformational dynamics of biological macromolecules via the nonlinearity-induced instabilities is proposed. It is shown that the interaction between charges and bending degrees of freedom…
We study a model for polaron-like charge transport mechanism along DNA molecules with emphasis on the impact of parametrical and structural disorder. Our model Hamiltonian takes into account the coupling of the charge carrier to two…