Related papers: Molecular Dynamics simulations of concentrated aqu…
We present an overview of the measured transport properties of the two dimensional electron fluids in high mobility semiconductor devices with low electron densities, and of some of the theories that have been proposed to account for them.…
This review presents recent results on the physics of electron transport in molecular devices. The review is organized as follows. A brief description of molecular junction (MJ) technology is first given followed by an introduction to the…
We present molecular dynamics calculations of the thermal conductivity and viscosities of a model colloidal suspension with colloidal particles roughly one order of magnitude larger than the suspending liquid molecules. The results are…
We have performed first-principles molecular-dynamics simulations based on density-functional theory to study the thermophysical properties of ethane under extreme conditions. We present new results for the equation of state of fluid ethane…
The conductivity of concentrated salt solutions has posed a real puzzle for theories of electrolytes. Despite a quantitative understanding of dilute solutions, an analytical theory for concentrated ones remains a challenge for almost a…
Using molecular dynamics simulations, we reveal emergent properties of hydrated electrode interfaces that while molecular in origin are integral to the behavior of the system across long times scales and large length scales. Specifically,…
When electrolyte solutions are confined in micro- and nanochannels their conductivity is significantly different from those in a bulk phase. Here we revisit the theory of this phenomenon by focusing attention on the reduction in the ion…
In this paper, we explore osmotic transport by means of molecular dynamics (MD) simulations. We first consider osmosis through a membrane, and investigate the reflection coefficient of an imperfectly semi-permeable membrane, in the dilute…
Heavy-ion collisions are well described by a dynamical evolution with a long hydrodynamical phase. In this phase the properties of the strongly coupled quark-gluon plasma are reflected in the equation of state (EoS) and the transport…
It is suggested that the dynamics of liquid water has a component consisting of O^{-2z} (oxygen) anions and H^{+z} (hydrogen) cations, where z is a (small) reduced effective electron charge. Such a model may apply to other similar liquids.…
Room Temperature Ionic Liquids (RTILs) have attracted much of the attention of the scientific community in the past decade due the their novel and highly customizable properties. Nonetheless their high viscosities pose serious limitations…
Viscous flow of interacting electrons in two dimensional materials features a bunch of exotic effects. A model resembling the Navier-Stokes equation for classical fluids accounts for them in the so called hydrodynamic regime. We performed a…
The conventional classification of electrolyte solutions as 'strong' or 'weak' accounts for their charge transport properties, but neglects their mass transport properties, and is not readily applicable to highly concentrated solutions.…
We study the dynamics of quantum excitations inside macromolecules which can undergo conformational transitions. In the first part of the paper, we use the path integral formalism to rigorously derive a set of coupled equations of motion…
Ionic behaviors, including ion distributions and hydration characteristics at solid-liquid interfaces, are important research interests in many important applications, such as electric double-layer capacitors and water lubrication. Here, we…
Climate emergency has led to the investigation of CO$_{2}$ valorization routes. A competitive process included in this framework is the catalytic CO$_{2}$ cycloaddition to epoxides, to produce cyclic carbonates. Halide-based Ionic liquids…
The modelling of electrokinetic flows is a critical aspect spanning many industrial applications and research fields. This has introduced great demand in flexible numerical solvers to describe these flows. The underlying phenomena are…
In the field of molecular electronics, particularly in quantum transport studies, the orientation of molecules plays a crucial role. This orientation, with respect to the electrodes, can be defined through the cavity of ring-shaped…
Condensation is an important aspect of many flow applications due to the universal presence of humidity in the air at ambient conditions. For direct numerical simulations of such flows, simulating the gas phase as a mixture characterized by…
The driving of vibrational motion by external electric fields is a topic of continued interest, due to the possibility of assessing new or metastable material phases with desirable properties. Here, we combine ab initio molecular dynamics…