Related papers: Polarizability Versus Mobility: Atomistic Force Fi…
In this work we present the dielectric behavior of water with a novel flexible model that improved all three sites water models Different concentrations of the ionic liquid 1- butyl-3-methylimidazolium [bmim]…
Modulating heterogeneous microstructure in room temperature ionic liquids (RTILs) by external stimuli is an important approach for understanding and designing the external field induced chemical reactions in natural and applicable systems.…
Computer simulations of (i) a [C12mim][Tf2N] film of nanometric thickness squeezed at kbar pressure by a piecewise parabolic confining potential reveal a mesoscopic in-plane density and composition modulation reminiscent of mesophases seen…
Room temperature Ionic liquids (RTIL) received considerable attention as a new class of materials with fundamental importance for energy storage \cite{Armand2009, Uesugi2013} and active lubrication \cite{Palacio2010, Dold2015, Smith2013a}.…
Room temperature ionic liquids (ILs) at solid surfaces have been recognized for their significant interfacial properties in electrochemical and electronic devices. To ascertain the interface effects, we investigate dynamical and structural…
We study the connection between heat transport properties of systems coupled to different thermal baths in two separate regions and their underlying nonequilibrium dynamics. We consider classical systems of interacting particles that may…
We study the diffusive dynamics of the classical one-dimensional lattice model of mobile particles featuring the incoherent metallic state of the organic TTF-CA found in the vicinity of the neutral-ionic(NI)-transition. The particles are…
The issues of electronic polarizability in molecular dynamics simulations are discussed. We argue that the charges of ionized groups in proteins, and charges of ions in conventional non-polarizable force fields such as CHARMM, AMBER,…
Alkali salt-doped ionic liquids are emerging as promising electrolyte systems for energy applications, owing to their excellent interfacial stability. To address their limited ionic conductivity, various strategies have been proposed,…
We analyse the possibility of cooling ions with a single laser beam, due to the coupling between the three components of their motion induced by the Coulomb interaction. For this purpose, we numerically study the dynamics of ion clouds of…
Solvents comprise two thirds of all industrial emissions. Traditional organic solvents easily reach the atmosphere as they have high vapor pressure and are linked to a host of negative environmental effects including climate change, urban…
Three different models of AgI are studied by molecular dynamics simulations. The first one is the rigid ion model (RIM) with the effective pair potential of the Vashishta and Rahman form and the parameterization proposed by Shimojo and…
Room temperature ionic liquids are attractive to numerous applications and particularly, to renewable energy devices. As solvent free electrolytes, they demonstrate a paramount connection between the material morphology and Coulombic…
Tasker type III polar terminations of ionic crystals carry a net surface charge as well as a dipole moment and are fundamentally unstable. In contact with electrolytes, such polar surfaces can be stabilized by adsorption of counter ions…
Abstract. Ionic liquids (ILs) constitute an emerging field of research. New ILs are continuously introduced involving more and more organic and inorganic ions. Amino acid based ILs (AAILs) represent a specific interest due to their…
Using classical molecular dynamics simulations, we investigate the mobility of ions in [Bmim][TFSI], a typical room temperature ionic liquid. Analyzing the trajectories of individual cations and anions, we estimate the time that ions spend…
Edge-localized-mode (ELM) filaments are crucial for cross-field transport at the tokamak edge; yet, their dynamics are often analyzed using the cold-ion approximation, despite experimental data indicating that Ti~Te . This study employs a…
Lithium-ion transport is significantly retarded in ionic liquids (ILs). In this work, we performed extensive molecular dynamics (MD) simulations to mimic the kinetics of lithium ions in ILs using [\emph{N}-methyl-\emph{N}-propylpyrrolidium…
Ionic liquids (ILs) are an exciting class of electrolytes finding applications in many areas from energy storage to solvents, where they have been touted as ``designer solvents'' as they can be mixed to precisely tailor the physiochemical…
The electrostatic interaction between two non-identical, moderately charged colloids situated in close proximity of each other at a fluid interface is studied. By resorting to a well-justified model system, this problem is analytically…