Related papers: Polarizability Versus Mobility: Atomistic Force Fi…
Interfacial thermal transport between electrodes and polymer electrolytes can play a crucial role in the thermal management of solid-state lithium-ion batteries (SLIBs). Modifying the electrode surface with functional molecules can…
We investigate the statistical mechanics of an inhomogeneous Coulomb fluid composed of charged particles with static polarizability. We derive the weak- and the strong-coupling approximations and evaluate the partition function in a planar…
We propose a platform for observing and controlling the interactions between atomic ions and a quantum gas of polar molecules in the ultracold regime. This approach is based on the combination of several recently developed methods in two…
Polycrystalline solid-state ionic conductors (PolySSICs) are key energy materials for all-solid-state Li-ion batteries (LIBs). However, achieving room-temperature ionic conductivity comparable to that of liquid electrolytes ($\sigma \sim…
A common wisdom posits that transports of conserved quantities across clean nonintegrable quantum systems at high temperatures are diffusive when probed from the emergent hydrodynamic regime. We show that this empirical paradigm may alter…
Ionic Liquids feature thermophysical properties that are of interest in solvents, energy storage materials and tenable lubrication applications. Recently, a series of coarse grained (CG) models was developed to investigate…
We present a model for electron-ion transport in Warm Dense Matter that incorporates Coulomb coupling effects into the quantum Boltzmann equation of Uehling and Uhlenbeck through the use of a statistical potential of mean force. Although…
Relevant information about the nature of the dynamics of ions in electrolytes can be obtained by studying the nonlinear dependence on an applied electric field. Here we use molecular dynamics (MD) simulations to study the field effects for…
We consider theoretically the transport properties of a spinless resonant electronic level coupled to strongly dissipative leads, in the regime of circuit impedance near the resistance quantum. Using the Luttinger liquid analogy, one…
Ionic liquids constrained at interfaces or restricted in subnanometric pores are increasingly employed in modern technologies, including energy applications. Understanding the details of their behavior in these conditions is therefore…
We propose several versions of primitive models of room temperature ionic liquids (RTILs) and develop a mean spherical approximation (MSA)-type theory for their description. RTIL is modeled as a two-component mixture of hard-sphere anions…
In this study, we investigated the graphene-ionic liquid (EMImBF4) interface to clarify the effects of ambient temperature and potential on the differential capacitance. We complemented molecular dynamics simulations with density functional…
Molten salts are high-temperature ionic liquids whose unique combination of strong Coulombic interactions, large polarizabilities, and high ionic conductivities makes them central to energy storage, metallurgy, and nuclear technology.…
Steric hindered frustrated Lewis pairs (FLPs) have been shown to activate hydrogen molecules, and their reactivity is strongly determined by the geometric parameters of the Lewis acid s and bases. A recent experimental study showed that…
Polarizable force fields are gradually becoming a common choice for ionic soft matter, in particular for molecular dynamics (MD) simulations of ionic liquids (ILs) and deep eutectic solvents (DESs). The CL&Pol force field introduced in 2019…
The movement of ionic solutions is an essential part of biology and technology. Fluidics, from nano- to micro- to microfluidics, is a burgeoning area of technology which is all about the movement of ionic solutions, on various scales. Many…
Molecular dynamics simulations have been used extensively to determine equilibrium properties of the electrode-electrolyte interface in supercapacitors held at various potentials. While such studies are essential to understand and optimize…
Lithium salts with low coordinating anions like bis(trifluoromethanesulfonyl)imide (TFSI) have been the state-of-the-art for PEO-based 'dry' polymer electrolytes for three decades. Plasticizing PEO with TFSI-based ionic liquids (ILs) to…
Atmospheric pressure helium plasmas are investigated through molecular dynamics simulations at room temperature (300 K) for various ionization fractions ($\chi_i = 10^{-1} - 10^{-5}$) in the strongly coupled regime (ion coupling parameter,…
Linear strings of trapped atomic ions held in radio-frequency (rf) traps constitute one of the leading platforms for quantum simulation experiments, allowing for the investigation of interacting quantum matter. However, linear ion strings…