Machine-Learning Many-Body Potentials for Colloidal Systems

Marjolein Dijkstra (Utrecht U)

Jun 25. 2021, 16:30 — 17:00

Simulations of colloidal suspensions  consisting of mesoscopic particles and  smaller species like ions or depletants  are computationally intractable as  different length and time scales are involved.

We introduce a machine learning (ML)  approach  in which  the degrees of freedom of the microscopic species are integrated out and the mesoscopic particles interact with effective many-body potentials, which are  fitted   as a function of all colloid coordinates  with a set of symmetry functions. We apply this approach to a colloid-polymer mixture. Remarkably, the ML potentials can be assumed to be state-independent and can be used in direct-coexistence simulations.   We show that our ML method reduces the computational cost by up to four orders of magnitude compared to a numerical evaluation, and accurately describes the phase behavior and structure, even for state points where the effective potential is largely determined by many-body contributions.

Further Information
Venue:
ESI Boltzmann Lecture Hall
Associated Event:
Memory Effects in Dynamical Processes: Theory and Computational Implementation (Online Workshop)
Organizer(s):
Christoph Dellago (U of Vienna)
Anja Kuhnhold (U of Freiburg)
Hugues Meyer (U of Saarland)
Tanja Schilling (U of Freiburg)