| About this Abstract |
| Meeting |
MS&T24: Materials Science & Technology
|
| Symposium
|
Advances in Multiphysics Modeling and Multi-modal Imaging of Functional Materials
|
| Presentation Title |
Construction of Coarse-Grained Molecular Dynamics with Many-Body Non-Markovian Memory |
| Author(s) |
Huan Lei |
| On-Site Speaker (Planned) |
Huan Lei |
| Abstract Scope |
We introduce a machine-learning-based coarse-grained molecular dynamics model that faithfully retains the many-body nature of the inter-molecular dissipative interactions. Unlike the
common empirical coarse-grained models, the present model is constructed based on the Mori-Zwanzig formalism and naturally inherits the heterogeneous state-dependent memory term rather than matching the mean-field metrics such as the velocity auto-correlation function. Numerical results show that preserving the many-body nature of the memory term is crucial for predicting the collective trans-port and diffusion processes, where empirical forms generally show limitations. |