Related papers: Exploring nonlinear ion dynamics in polymer electr…
The conformational and dynamical properties of active polymers in solution are determined by the nature of the activity, and the behavior of polymers with self-propelled, active Brownian particle-type monomers differs qualitatively from…
We investigate the ion distribution and overcharging at charged interfaces with dielectric inhomogeneities in the presence of asymmetric electrolytes containing polyvalent and monovalent ions. We formulate an effective "dressed counterion"…
In this work, we report the results from molecular dynamics simulations of lithium salt-ionic liquid electrolytes (ILEs) based either on the symmetric bis[(trifluoromethyl)sulfonyl]imide ($\text{TFSI}^-$) anion or its asymmetric analog…
A model of the collisional kinetics of energetic hydrogen atoms, molecules, and ions in pure H$_2$ discharges is used to predict H$_\alpha$ emission profiles and spatial distributions of emission from the cathode regions of low-pressure,…
Ion conduction in noncrystals (glasses, polymers, etc) has a number of properties in common. In fact, from a purely phenomenological point of view, these properties are even more widely observed: ion conduction behaves much like electronic…
We report extensive numerical simulations of different models of 2D polymer rings with internal elasticity. We monitor the dynamical behavior of the rings as a function of the packing fraction, to address the effects of particle deformation…
We study how strongly correlated electrons on a dissipative lattice evolve from equilibrium when driven by a constant electric field, focusing on the extent of the linear regime and hysteretic non-linear effects at higher fields. We access…
We consider the effect of mobile ions on the applied potential needed to reorient a lamellar system of two different materials placed between two planar electrodes. The reorientation occurs from a configuration parallel to the electrodes…
We model polydomain liquid-crystal elastomers by extending the neo-classical soft and semi-soft free energies used successfully to describe monodomain samples. We show that there is a significant difference between polydomains cross-linked…
Continuum simulation is employed to study ion transport and fluid flow through a nanopore in a solid-state membrane under an applied potential drop. Results show the existence of concentration polarization layers on the surfaces of the…
To clarify a key role of orbital degrees of freedom in the response of the many-body electron state of correlated electrons to an external field, we investigate the real-time dynamics in an $e_{\rm g}$-orbital Hubbard model under applied…
The thermodynamic behavior of collapse transition in a fully flexible coarse-grained model of energy polydisperse polymer (EPP), a statistical model of random heteropolymer, is investigated in an implicit solvent by means of molecular…
We analize electrical conductivity controlled by hopping of bound spin polarons in disordered solids with wide distributions of electron energies and polaron shifts (barriers). By means of percolation theory and Monte Carlo simulations we…
We analyze, quantum mechanically, the dynamics of ionization with a strong, circularly polarized, laser field. We show that the main source for non-adiabatic effects is connected to an effective barrier lowering due to the laser frequency.…
We present computer simulations of a simple bead-spring model for polymer melts with intramolecular barriers. By systematically tuning the strength of the barriers, we investigate their role on the glass transition. Dynamic observables are…
Free surfaces in glassy polymer films are known to induce surface mobile layers with enhanced dynamics. Using molecular dynamics simulations of a bead-spring model, we study a wide variety of layer-resolved structural and dynamical…
Correlated electron systems with competing interactions provide a valuable platform for examining exotic magnetic phases. Theoretical models often focus on nearest-neighbor interactions, although long-range interactions can have a…
Ionic liquids are widely used as electrolytes in electrochemical devices. In this context, many experimental and theoretical approaches have been recently developed for characterizing their interface with electrodes. In this perspective…
Dynamical simulations of polaron transport in conjugated polymers in the presence of an external time-dependent electric field have been performed within a combined extended Hubbard model (EHM) and Su-Schrieffer-Heeger (SSH) model. Nearly…
In high-quality solid-state systems at low temperatures, the hydrodynamic or the ballistic regimes of heat and charge transport are realized in the electron and the phonon systems. In these regimes, the thermal and the electric conductance…