Machine learning based non-Newtonian fluid model with molecular fidelity

Abstract: We introduce a machine-learning-based framework for constructing continuum non-Newtonian fluid dynamics model directly from a micro-scale description. Dumbbell polymer solutions are used as examples to demonstrate the essential ideas. To faithfully retain molecular fidelity, we establish a micro-macro correspondence via a set of encoders for the micro-scale polymer configurations and their macro-scale counterparts, a set of nonlinear conformation tensors. The dynamics of these conformation tensors can be derived from the micro-scale model and the relevant terms can be parametrized using machine learning. The final model named the deep non-Newtonian model (DeePN$^2$), takes the form of conventional non-Newtonian fluid dynamics models, with a new form of the objective tensor derivative. Both the formulation of the dynamic equation and the neural network representation rigorously preserve the rotational invariance, which ensures the admissibility of the constructed model. Numerical results demonstrate the accuracy of DeePN$^2$, where models based on empirical closures show limitations.