Understanding the structure and dynamics of water's constituent ions, proton and hydroxide,
has been a subject of numerous experimental and theoretical studies over the last century …

Computer simulations at the atomistic scale play an increasing important role in
understanding the structure features, and the structure–property relationships of glass and …

Detailed understanding of the reactions and processes which govern silicate–water
interactions is critical to geological, materials, and environmental sciences. Interactions …

Water molecules and the associated proton transfer (PT) are prevalent in chemical and
biological systems and have been a hot research topic. Spectroscopic characterization and …

Water confined in nanopores—particularly in pores narrower than 2 nm—displays distinct
physicochemical properties that remain incompletely examined despite their importance in …

Recent development of reactive force fields have enabled molecular dynamics simulations
of interactions between silicate glasses and water at the atomistic scale. While …

A robust and accurate dissociative potential that reproduces the structural and dynamic
properties of bulk and nanoconfined water, and proton transport similar to ab initio …

Using a highly robust and reactive all-atom potential, molecular dynamics computer
simulations have been used to provide detailed analysis of the behavior of water and …

Molecular dynamics simulations employing reactive potentials were used to determine the
activation barriers to the dissolution of the amorphous SiO2 surface in the presence of a 2 …

Molecular simulations of auto-dissociation of water molecules in an 81,000 atom bulk water
system show that the electric field variations caused by local bond length and angle …