Related papers: Polarizability Versus Mobility: Atomistic Force Fi…
Computer simulations can provide mechanistic insight into ionic liquids (ILs) and predict the properties of experimentally unrealized ion combinations. However, ILs suffer from a particularly large disparity in the time scales of atomistic…
We investigate how neutral-ion collisional damping modifies the spectral properties and energy partition of compressible MHD turbulence using a suite of 3D two-fluid simulations. By systematically varying the neutral-ion coupling strength…
In many physical and biological systems, particles and microorganisms move in the proximity of an interface. Understanding the dynamics of a particle suspended close to an interface is not only important conceptually but is crucial for…
Structural and thermodynamic properties of ionic fluids are related to those of a simpler ``mimic'' system with short ranged intermolecular interactions in a spatially varying effective field by use of Local Molecular Field (LMF) theory,…
Electronic charge delocalization on the molecular backbones of ionic liquid-forming ions substantially impacts their molecular polarizabilities. Density functional theory calculations of polarizabilities and volumes of many cations and…
Poly-N-isopropylacrylamide (PNIPAM) is a thermoresponsive polymer, an essential building block of a large family of soft smart materials. In neat water it undergoes upon heating at $\approx$305K a phase transition from swollen to collapsed…
A set of stacked two-dimensional electron systems in a perpendicular magnetic field exhibits a three-dimensional version of the quantum Hall effect if interlayer tunneling is not too strong. When such a sample is in a quantum Hall plateau,…
Molecular dynamics simulations are used to model ion and neutral temperature evolution in partially-ionized atmospheric pressure plasma at different ionization fractions. Results show that ion-ion interactions are strongly coupled at…
The quality of biomolecular simulations critically depends on the accuracy of the force field used to calculate the potential energy of the molecular configurations. Currently, most simulations employ non-polarisable force fields, which…
The role of Coulomb interaction between the mobile particles in ionic conductors is still under debate. To clarify this aspect we perform Monte Carlo simulations on two simple lattice models (Counter Ion Model and Random Energy Model) which…
Hypothesis: The collective dynamics and self-assembly of colloids floating at a fluid/fluid interface is a balance between deterministic lateral interaction forces, viscous resistance to colloid motion along the surface and thermal…
The first-principles description of liquid water using ab initio molecular dynamics (AIMD) based on Density Functional theory (DFT) has recently been found to require long equilibration times, giving too low diffusivities and a clear…
Block-copolymer electrolytes with lamellar microstructure show promising results regarding the ion transport in experiments. Motivated by these observations we study block-copolymers consisting of a polystyrene (PS) block and a…
We apply a phenomenological theory of polar liquids to calculate the interaction energy between two plane surfaces at nm-distances. We show that depending on the properties of the surface-liquid interfaces, the interacting surfaces induce…
We consider a class of systems where, due to the large mismatch of dielectric constants, the Coulomb interaction is approximately one-dimensional. Examples include ion channels in lipid membranes and water filled nanopores in silicon or…
With the rapid development of energy storage technology, high-performance solid-state electrolytes (SSEs) have become critical for next-generation lithium-ion batteries. These materials require high ionic conductivity, excellent…
We apply a new methodology in the force field generation (PCCP 2011, 13, 7910) to study the binary mixtures of five imidazolium-based room-temperature ionic liquids (RTILs) with acetonitrile (ACN). The investigated RTILs are composed of…
One important development in interaction potential models, or atomistic force fields, for molecular simulation is the inclusion of explicit polarisation, which represents the induction effects of charged or polar molecules on polarisable…
In this work, we have carried out a two-dimensional (2D) simulation of thermal instability (TI) in interstellar matter (ISM), considering it to be a weakly ionised inviscid plasma with radiation loss. We carry out the simulation using our…
Using computer simulations, the electrophoretic motion of a positively charged colloid (macroion) in an electrolyte solution is studied in the framework of the primitive model. Hydrodynamic interactions are fully taken into account by…