Importance of Nuclear Quantum Effects on Aqueous Electrolyte Transport under Confinement in TiC MXenes.

Protons display a high chemical activity and strongly affect the charge storage capability in confined interlayer spaces of two-dimensional (2D) materials. As such, an accurate representation of proton dynamics under confinement is important for understanding and predicting charge storage dynamics in these materials. While often ignored in atomistic-scale simulations, nuclear quantum effects (NQEs), e.

Novel boron nitride MXenes as promising energy storage materials.

MXenes are promising materials for rechargeable metal ion batteries and supercapacitors due to their high energy storage capacities, high electrical and ionic conductivities, and ease of synthesis. In this study, we predict the structure and properties of hitherto unexplored Ti-boron nitride MXenes (TiBN and TiBNT where T = F, O, OH) using high-throughput density functional theory calculations. We identify multiple stable structures exhibiting high thermodynamic and mechanical stability with B and N atoms evenly dispersed in the lattice sites.

Thermal conductivity calculation of nano-suspensions using Green-Kubo relations with reduced artificial correlations.

The presence of artificial correlations associated with Green-Kubo (GK) thermal conductivity calculations is investigated. The thermal conductivity of nano-suspensions is calculated by equilibrium molecular dynamics (EMD) simulations using GK relations. Calculations are first performed for a single alumina (AlO) nanoparticle dispersed in a water medium.