Multiscale modeling framework of a constrained fluid with complex boundaries using twin neural networks

Abstract

The properties of constrained fluids have increasingly gained relevance for applications ranging from materials to biology. In this work, we propose a multiscale model using twin neural networks to investigate the properties of a fluid constrained between solid surfaces with complex shapes. The atomic scale model and the mesoscale model are connected by the coarse-grained potential which is represented by the first neural network. Then we train the second neural network model as a surrogate to predict the velocity profile of the constrained fluid with complex boundary conditions at the mesoscale. The effect of complex boundary conditions on the fluid dynamics properties and the accuracy of the neural network model prediction are systematically investigated. We demonstrate that the neural network-enhanced multiscale framework can connect simulations at atomic scale and mesoscale and reproduce the properties of a constrained fluid at mesoscale. This work provides insight into multiscale model development with the aid of machine learning techniques and the developed model can be used for modern nanotechnology applications such as enhanced oil recovery and porous materials design.