9 papers
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…
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…
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…
Hybrid ab initio and empirical machine learning models for the potential energy surface
Pablo Peña-Cano, Pablo M. Piaggi
We propose a methodology to generate hybrid machine learning models for the potential energy surface trained simultaneously on data from ab initio electronic structure calculations…
Early Stages of Self-Healing at Tungsten Grain Boundaries from Ab Initio Machine Learning Simulations
Jorge Suárez-Recio, Pablo M. Piaggi, Francisco J. DomÃnguez-Gutiérrez +2
Nanostructured tungsten has been reported as a possible alternative plasma-facing material due to its potential ability to self-heal radiation-induced defects, a property that is a…