Publications (4)
Emergent Properties of Antiagglomerant Films Control Methane Transport: Implications for Hydrate Management
François Sicard, Tai Bui, Deepak Monteiro +4
The relation between collective properties and performance of antiagglomerants (AAs) used in hydrate management is handled using molecular dynamics simulations and enhanced samplin…
Extending the reach of quantum computing for materials science with machine learning potentials
Julian Schuhmacher, Guglielmo Mazzola, Francesco Tacchino +4
Solving electronic structure problems represents a promising field of application for quantum computers. Currently, much effort has been spent in devising and optimizing quantum al…
A dual-cutoff machine-learned potential for condensed organic systems obtained via uncertainty-guided active learning
Leonid Kahle, Benoit Minisini, Tai Bui +4
Machine-learned potentials (MLPs) trained on ab initio data combine the computational efficiency of classical interatomic potentials with the accuracy and generality of the first-p…
Long range ionic and short range hydration effects govern strongly anisotropic clay nanoparticle interactions
Andrea Zen, Tai Bui, Tran Thi Bao Le +6
The aggregation of clay particles in aqueous solution is a ubiquitous everyday process of broad environmental and technological importance. However, it is poorly understood at the…