12 papers · 1 filter
PLUMED Tutorials: a collaborative, community-driven learning ecosystem
Gareth A. Tribello, Massimiliano Bonomi, Giovanni Bussi +60
In computational physics, chemistry, and biology, the implementation of new techniques in a shared and open source software lowers barriers to entry and promotes rapid scientific p…
Nuclear quantum effects induce superionic proton transport in nanoconfined water
Pavan Ravindra, Xavier R. Advincula, Benjamin X. Shi +3
Recent work has suggested that nanoconfined water may exhibit superionic proton transport at lower temperatures and pressures than bulk water. Using first-principles-level simulati…
Introduction to machine learning potentials for atomistic simulations
Fabian L. Thiemann, Niamh O'Neill, Venkat Kapil +2
Machine learning potentials have revolutionised the field of atomistic simulations in recent years and are becoming a mainstay in the toolbox of computational scientists. This pape…
How Crystalline is Low-Density Amorphous Ice?
Michael Benedict Davies, Alexander Rosu-Finsen, Christoph G. Salzmann +1
Low-density amorphous ice (LDA) is one of the most common solid materials in the Universe and a key material for understanding the many famous anomalies of liquid water. Yet, despi…
Quasi-one-dimensional hydrogen bonding in nanoconfined ice
Pavan Ravindra, Xavier R. Advincula, Christoph Schran +2
The Bernal-Fowler ice rules stipulate that each water molecule in an ice crystal should form four hydrogen bonds. However, in extreme or constrained conditions, the arrangement of…
On the increase of the melting temperature of water confined in one-dimensional nano-cavities
Flaviano Della Pia, Andrea Zen, Venkat Kapil +3
Water confined in nanoscale cavities plays a crucial role in everyday phenomena in geology and biology, as well as technological applications at the water-energy nexus. However, ev…