The advancement of artificial intelligence (AI) is dramatically transforming molecular simulation technologies, paving the way for
significant breakthroughs in tribology. Traditional molecular simulations, such as quantum and classical molecular dynamics, face
limitations in calculation speed and force-fields description when applied to complex tribological phenomena. This paper
introduces neural network potentials, particularly graph neural network-based Preferred Potential (PFP), which greatly enhance
simulation capabilities by learning huge amount of the first-principles calculation results. These AI-driven models allow for rapid
computation, effectively bypassing the cumbersome construction of complex potentials and significantly speeding up calculations
- by more than ten thousand times faster than conventional first-principles calculations. The paper discusses successful
applications of PFP in simulating the adsorption and reaction dynamics of zinc dialkyldithiophosphate (ZnDTP) adsorbed on iron
surface, and the interactions of refrigerants on metal surface. Furthermore, it highlights the use of PFP-generated data in materials
informatics for screening base oils, illustrating AI’s potential to generate high-accuracy datasets for innovative material discovery.
The paper also addresses the need for scalability in simulations through LightPFP technology, which allows handling of much
larger atomistic models by distilling PFP-generated data into lightweight machine learning models. This technological leap
enables the analysis of dynamic behaviors in complex systems with hundreds of thousands of atoms. Overall, AI model-based
molecular simulations not only enhance efficiency and versatility in existing studies but also open new avenues for research across
various material domains, setting the stage for broader industrial applications.
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