2024
DOI: 10.1021/acs.jpca.3c07770
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Adaptive Force Field Parameter Optimization for Expanding Reaction Simulations within Wide-Ranged Temperature

Qingfu Huang,
Guixiang Li,
Junjie Wang
et al.

Abstract: Large-scale and long-term simulation of chemical reactions are key research topics in computational chemistry. However, there are still difficulties in simulating high-temperature reactions, such as polymer thermal decomposition. Herein, we introduce an adaptive potential parameter optimization framework designed to automatically fine-tune parameters, and the application of it to optimize ReaxFF parameters enhances the accuracy of chemical reaction simulations conducted at experimental temperatures. To achieve… Show more

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