3 papers
physics.chem-ph2026
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…
cond-mat.mtrl-sci2026
Water Phase Diagram from a General-Purpose Atomic Cluster Expansion Potential
Eslam Ibrahim, Yury Lysogorskiy, Ralf Drautz +1
Water's phase diagram remains one of the most intricate and challenging benchmarks in molecular modeling. In this study, we compute the phase diagram of water using an Atomic Clust…
cond-mat.mtrl-sci2024
Efficient parameterization of transferable Atomic Cluster Expansion for water
Eslam Ibrahim, Yury Lysogorskiy, Ralf Drautz
We present a highly accurate and transferable parameterization of water using the atomic cluster expansion (ACE). To efficiently sample liquid water, we propose a novel approach th…