Bulletin of the American Physical Society
APS March Meeting 2023
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session G60: Emerging Trends in Molecular Dynamics Simulations and Machine Learning II
11:30 AM–2:18 PM,
Tuesday, March 7, 2023
Room: Room 419
Sponsoring
Unit:
DCOMP
Chair: Subodh Tiwari; Thomas Linker, University of Southern California
Abstract: G60.00005 : Computing Effective Non-Equilibrium Free Energies*
12:42 PM–12:54 PM
Presenter:
AKWASI P Ansah Antwi
(University of Notre Dame)
Author:
AKWASI P Ansah Antwi
(University of Notre Dame)
We propose here a method to capture the effective free energies of non-equilibrium steady states so that they may be used to improve the dynamic separation properties of materials. We explore a method, Non-Equilibrium Trajectory-based Sampling (NETS) designed to construct free energy curves of equilibrium and non-equilibrium systems with no prior knowledge of the free energy landscape. We demonstrate how this data-driven approach non-equilibrium molecular simulations, in models informed by experiments, can be used to determine the influence of molecular interactions on the non-equilibrium steady states that govern separation rates and selectivities. Importantly, we discuss methods for obtaining the uncertainty of these effective free energy curves. Preliminary investigations have shown that the method accurately captures effective free energies utilizing only a few hundred short trajectories originating from each interface, thereby codifying non-equilibrium steady states with sparse sampling, which can be performed in a high throughput fashion.
*NSFMICCoMSAGGESUniversity of Notre Dame
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