26 citations · 34 across the 12 of their papers we have counts for
8 papers · 1 filter
Reactive calcium carbonate precipitation from an atomic cluster expansion potential and enhanced sampling
Eslam Ibrahim, Yury Lysogorskiy, Ralf Drautz +1
Calcium carbonate formation from aqueous solution is central to biomineralization and to carbon sequestration through mineral carbonation. At near-neutral pH, the process is highly…
Assessment of First-Principles Methods in Modeling the Melting Properties of Water
Yifan Li, Bingjia Yang, Chunyi Zhang +5
First-principles simulations have played a crucial role in deepening our understanding of the thermodynamic properties of water, and machine learning potentials (MLPs) trained on t…
Ab Initio Melting Properties of Water and Ice from Machine Learning Potentials
Yifan Li, Bingjia Yang, Chunyi Zhang +5
Liquid water exhibits several important anomalous properties in the vicinity of the melting temperature () of ice Ih, including a higher density than ice and a dens…
Molecular mechanism of ice nucleation on feldspar
Wanqi Zhou, Pablo M. Piaggi
Understanding how water transforms into ice at complex surfaces is central to a wide range of natural and technological processes, yet molecular simulations of this transformation…
Ab initio machine learning simulation of calcium carbonate from aqueous solutions to the solid state
Pablo M. Piaggi, Julian D. Gale, Paolo Raiteri
A first principles machine learning model has been developed aimed at studying the formation of calcium carbonate from aqueous solution using molecular dynamics simulations. The mo…
Electrical double layer and capacitance of TiO2 electrolyte interfaces from first principles simulations
Chunyi Zhang, Marcos Calegari Andrade, Zachary K. Goldsmith +6
The electrical double layer (EDL) at aqueous solution-metal oxide interfaces critically affects many fundamental processes in electrochemistry, geology and biology, yet understandi…