Related papers: A computer simulation study of ionic conductivity …
We consider polymers made of magnetic monomers (Ising or Heisenberg-like) in a good solvent. These polymers are modeled as self-avoiding walks on a cubic lattice, and the ferromagnetic interaction between the spins carried by the monomers…
A model for the current-voltage characteristic of the junction between an Ion-Sensitive-Membrane and an electrolyte solution is derived and compared with numerical simulations of the Poisson-Nernst-Planck model for ion transport. The…
The electrophoretic behaviour of flexible polyelectrolyte chains ranging from single monomers up to long fragments of hundred repeat units is studied by a mesoscopic simulation approach. Abstracting from the atomistic details of the…
Amorphous polymers are known as thermal insulators, increasing their thermal conductivities have not been guided by fully understood physics. In this work, we use molecular dynamics simulations to study the thermal transport mechanism of…
After a general introduction to the field, we describe some recent results concerning disorder effects on both `random walk models', where the random walk is a dynamical process generated by local transition rules, and on `polymer models',…
Ionic liquids are promising candidates for novel electrolytes as they possess large electrochemical and thermodynamic stability and offer a high degree of tunability. As purely-ionic electrolyte without neutral solvent they exhibit…
The paper presents a mean field theory of electrolyte solutions, extending the classical Debye-H\"{u}ckel-Onsager theory to provide a detailed description of the electrical conductivity in strong electrolyte solutions. The theory…
Polymer electrolytes are promising candidates for the next generation lithium-ion battery technology. Large scale screening of polymer electrolytes is hindered by the significant cost of molecular dynamics (MD) simulation in amorphous…
Conjugated polymers are soft, one-dimensional conductors that admit complex interactions between their polymeric, conformational degrees of freedom and their electronic ones. The presence of extended electronic states along their backbone…
We present a "fluid dynamics video" showing results from direct numerical simulations of electrokinetic transport in a binary electrolyte in two systems: (1) next to an ion-selective membrane and (2) around a metallic cylinder. The…
We study the segmental dynamics of poly(ethylene oxide) (PEO) from microscopic simulations in the neat polymer and a polymer electrolyte (PEO/LiBF$_4$) by analyzing the normal modes. We verify the applicability of the Rouse theory,…
Representing polyether-salt systems by chains of interacting coordination shells, defined by the cation and by its nearest ligands, we derive the interaction potential between closest shells -- the inter-shells potential -- in terms of…
We investigate ion and polymer dynamics in polymer electrolytes PPO-LiClO4 performing 2H and 7Li NMR line-shape analysis. Comparison of temperature dependent 7Li and 2H NMR spectra gives evidence for a coupling of ion and polymer dynamics.…
Most of the theoretical models describing the translocation of a polymer chain through a nanopore use the hypothesis that the polymer is always relaxed during the complete process. In other words, models generally assume that the…
In this paper we present theoretical analysis of the electron transport in conducting polymers. We concentrate on the study of the effects of temperature on characteristics of the transport. We treat a conducting polymers in a metal state…
We present the results from an extensive atomistic molecular dynamics simulation study of poly(ethylene oxide) (PEO) doped with various amounts of lithium-bis(trifluoromethane)sulfonimide (LiTFSI) salt under the influence of external…
The molecular mechanism of ion channel gating and substrate modulation is elusive for many voltage gated ion channels, such as eukaryotic sodium ones. The understanding of channel functions is a pressing issue in molecular biophysics and…
Fundamental understanding of the effect of microscopic parameters on the dynamics of probe particles in different complex environments has wide implications. Examples include diffusion of proteins in the biological hydrogels, porous media,…
We present a modeling study of a nanopore-based transistor computed by a mean-field continuum theory (Poisson-Nernst-Planck, PNP) and a hybrid method including particle simulation (Local Equilibrium Monte Carlo, LEMC) that is able to take…
We study a single self avoiding hydrophilic hydrophobic polymer chain, through Monte Carlo lattice simulations. The affinity of monomer $i$ for water is characterized by a (scalar) charge $\lambda_{i}$, and the monomer-water interaction is…