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Data-Driven Construction of a Generalized Kinetic Collision Operator from Molecular Dynamics
Yue Zhao1, Joshua Burby2, Andrew Christlieb1,3
1Michigan State University, Department of Computational Mathematics, Science and Engineering, East Lansing, Michigan 48824, USA.
None:
We introduce a data-driven approach to learn generalized collision operators from molecular dynamics. Unlike conventional models (e.g., Landau), the present operator takes a symmetry-breaking form that depends not only on the relative velocity but also on the average velocity of the collision pair, capturing heterogeneous energy transfer arising from collective interactions with the environment. Numerical results show that preserving this overlooked anisotropy is crucial for predicting plasma kinetics and transport coefficients in the moderate coupling regime, where the Landau model fails.
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Atoms, molecules, or ions must collide before they can react with each other. Atoms must be close together to form chemical bonds. This premise is the basis for a theory that explains many observations regarding chemical kinetics, including factors affecting reaction rates.
The collision theory is based on the postulates that (i) the reaction rate is proportional to the rate of reactant collisions, (ii) the reacting species collide in an orientation allowing contact between...

