Highlights•Biomolecular force fields (FFs) have progressed rapidly in the past five
years.•Fixed-charge FF accuracy has improved, but challenges remain for complex …

The physical-chemistry of the graphene/aqueous–electrolyte interface underpins the
operational conditions of a wide range of devices. Despite its importance, this interface is …

As with bulk ices, two-dimensional (2D) ices exhibit diverse crystalline structures, and the
majority of these 2D structures have been predicted based on classical molecular dynamics …

The behavior of water confined at the nanoscale plays a fundamental role in biological
processes and technological applications, including protein folding, translocation of water …

Water molecules in any of the ice polymorphs organize themselves into a perfect four-
coordinated hydrogen-bond network at the expense of dense packing. Even at high …

The dielectric properties of confined water is of fundamental interest and is still controversial.
For water confined in channels with height smaller than h= 8 Å, we found a …

The behavior of water in close proximity to other materials under ambient conditions is of
great significance due to its importance in a broad range of daily applications and scientific …

Graphene-based nanochannels are a popular choice in emerging nanofluidics applications
because of their tunable and nanometer-scale channels. In this work, molecular dynamics …

Ultra-low dielectric constant of nanoconfined water between two flat slabs is a subject of
recent experimental and theoretical research. The impact of dissolution of sodium chloride …

Flexible nanoscale confinement is critical to understanding the role that bending fluctuations
play on biological processes where soft interfaces are ubiquitous or to exploit confinement …