Confined fluids and electrolyte solutions in nanopores exhibit rich and surprising physics
and chemistry that impact the mass transport and energy efficiency in many important …

The design of heterogeneous catalysts is necessarily surface‐focused, generally achieved
via optimization of adsorption energy and microkinetic modelling. A prerequisite is to ensure …

Water in nanoscale cavities is ubiquitous and of central importance to everyday phenomena
in geology and biology. However, the properties of nanoscale water can be substantially …

Atomistic simulation of the electrochemical double layer is an ambitious undertaking,
requiring quantum mechanical description of electrons, phase space sampling of liquid …

Two-dimensional (2D) transition metal carbides and nitrides (MXenes) have shown
outstanding performances in electrochemical energy storage and many other applications …

Computational modeling of physical processes in metal-organic frameworks (MOFs) is
highly challenging due to the presence of spatial heterogeneities and complex operating …

The distribution of ions at the air/water interface plays a decisive role in many natural
processes. Several studies have reported that larger ions tend to be surface-active, implying …

The introduction of modern Machine Learning Potentials (MLPs) has led to a paradigm
change in the development of potential energy surfaces for atomistic simulations. By …

A long-standing question in water research is the possibility that supercooled liquid water
can undergo a liquid-liquid phase transition (LLT) into high-and low-density liquids. We …

Abstract Machine learning has the potential to revolutionize the field of molecular simulation
through the development of efficient and accurate models of interatomic interactions. Neural …