Скачать или смотреть I-AIM Seminar 14 (Horacio Espinosa, Northwestern U), Machine Learning for Force Fields, Jun 25, 2021

Horacio Espinosa, Northwestern U
"Machine Learning for Force Field Parameterization - Application to 2D Materials"

Abstract: The parameterization of interatomic potentials for molecular dynamics (MD) simulations has long been a highly-specialized endeavor requiring strong domain expertise and in most cases deep chemical intuition. We propose a robust approach incorporating multi-objective genetic algorithms and machine-learning-inspired protocols. Using monolayer MoSe2 as a testbed, we demonstrate the effectiveness of the proposed approach in parametrizing interatomic potentials with different levels of complexities for structural and mechanical properties in both the equilibrium and non-equilibrium regimes. In this presentation, I will show that the methodology achieves better accuracy than existing MoSe2 force fields for non-equilibrium properties including uniaxial tension and vacancy formation energies, which are crucial in probing failure of 2D materials in applications of interest, e.g., flexible electronics. Moreover, I will describe how correlation relationships, between properties of interest, can be computed and used to ascertain the impact of the functional forms, used in common interatomic potentials, and parametrization trade-offs. Finally, force field transferability will be examined in the context of heat transfer and surface stability.


About the Speaker: Horacio D. Espinosa is the James and Nancy Farley Professor of Manufacturing and Entrepreneurship, Professor of Mechanical Engineering, and the Director of the Theoretical and Applied Mechanics Program at the McCormick School of Engineering, Northwestern University. He received his Ph.D. in Solid Mechanics from Brown University in 1992. Dr. Espinosa has made contributions in the areas of deformation and failure of materials, design of micro- and nano-systems, in situ microscopy characterization of nanomaterials, and microfluidics for single cell manipulation and analysis. He has published over 300 technical papers in these topics. Espinosa received a number of awards including the PRAGER Medal from the Society of Engineering Science, the Society for Experimental Mechanics MURRAY and SIA NEMAT NASSER Medals, and the ASME THURSTON award. He is a member of the National Academy of Engineering (NAE), foreign member of Academia Europaea, the European Academy of Arts and Sciences, the Russian Academy of Engineering, and Fellow of AAAS, ASME, SEM, and AAM. He was the President of the Society of Engineering Science in 2012 and is a member of the IUTAM General Assembly.