Neural network potential-based molecular investigation of thermal decomposition mechanisms of ethylene and ammonia

Neural network potential-based molecular investigation of thermal decomposition mechanisms of ethylene and ammonia

This study developed neural network potentials (NNPs) specifically tailored for pure ethylene and ethylene-ammonia blended systems for the first time. The NNPs were trained on a dataset generated from density functional theory (DFT) calculations, combining the computational accuracy of DFT with a ca...

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Bibliographic Details
Main Authors: Zhihao Xing, Rodolfo S.M. Freitas, Xi Jiang
Format: Article
Language:English
Published: Elsevier 2024-12-01
Series:Energy and AI
Subjects:
Ammonia
Ethylene
Soot
Neural network potential
Reactive molecular dynamics
Online Access:http://www.sciencedirect.com/science/article/pii/S2666546824001204

Internet

http://www.sciencedirect.com/science/article/pii/S2666546824001204

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