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Updated: Nov 17, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Multifidelity computing for coupling full and reduced order models
Shady E Ahmed1, Omer San1, Kursat Kara1
1School of Mechanical & Aerospace Engineering, Oklahoma State University, Stillwater, OK, United States of America.
This study introduces a hybrid physics-machine learning approach to simulate complex transport processes. A novel interface learning method effectively bridges high-fidelity and reduced-order models for enhanced digital twin technologies.
Area of Science:
- Computational Science
- Machine Learning Applications
- Multiphysics Simulations
Background:
- Hybrid physics-machine learning models are crucial for simulating complex transport processes.
- Multiphysics systems often involve multiple spatiotemporal scales and multifidelity formulations.
- Integrating diverse computational entities presents a significant challenge in scientific and engineering applications.
Purpose of the Study:
- To develop a robust hybrid analysis and modeling approach for integrated mixed-fidelity simulations.
- To create building blocks for predictive digital twin technologies by combining full-order and reduced-order models.
- To introduce an interface learning method for effective coupling of high and low-fidelity models.
Main Methods:
- A physics-based full-order model (FOM) was combined with a data-driven reduced-order model (ROM).
- A long short-term memory (LSTM) network was employed at the interface to bridge FOM and ROM.
- The approach was tested on nonlinear advection-diffusion flow problems in a bifidelity setup.
Main Results:
- The proposed interface learning effectively corrects or prolongs information between mixed-fidelity models.
- The hybrid approach successfully addresses ROM-FOM coupling challenges in transport process simulations.
- The method demonstrates a new way to handle interfacial errors in complex simulations.
Conclusions:
- Hybrid physics-machine learning models offer a powerful framework for advanced simulations.
- LSTM networks provide an effective mechanism for interfacing different fidelity models.
- This integrated approach advances the development of predictive digital twin technologies for transport processes.
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