Predictive models for strain energy in condensed phase reactions Article Swipe
Baptiste Martin
,
Shukai Yao
,
Chunyu Li
,
Anthony Bocahut
,
Matthew Jackson
,
Alejandro Strachan
·
YOU?
·
· 2025
· Open Access
·
· DOI: https://doi.org/10.48550/arxiv.2508.15592
YOU?
·
· 2025
· Open Access
·
· DOI: https://doi.org/10.48550/arxiv.2508.15592
Molecular modeling of thermally activated chemistry in condensed phases is essential to understand polymerization, depolymerization, and other processing steps of molecular materials. Current methods typically combine molecular dynamics (MD) simulations to describe short-time relaxation with a stochastic description of predetermined chemical reactions. Possible reactions are often selected on the basis of geometric criteria, such as a capture distance between reactive atoms. Although these simulations have provided valuable insight, the approximations used to determine possible reactions often lead to significant molecular strain and unrealistic structures. We show that the local molecular environment surrounding the reactive site plays a crucial role in determining the resulting molecular strain energy and, in turn, the associated reaction rates. We develop a graph neural network capable of predicting the strain energy associated with a cyclization reaction from the pre-reaction, local, molecular environment surrounding the reactive site. The model is trained on a large dataset of condensed-phase reactions during the activation of polyacrylonitrile (PAN) obtained from MD simulations and can be used to adjust relative reaction rates in condensed systems and advance our understanding of thermally activated chemical processes in complex materials
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- Type
- preprint
- Language
- en
- Landing Page
- http://arxiv.org/abs/2508.15592
- https://arxiv.org/pdf/2508.15592
- OA Status
- green
- OpenAlex ID
- https://openalex.org/W4416051238
All OpenAlex metadata
Raw OpenAlex JSON
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Predictive models for strain energy in condensed phase reactionsWork title
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enPrimary language
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2025Year of publication
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2025-08-21Full publication date if available
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Baptiste Martin, Shukai Yao, Chunyu Li, Anthony Bocahut, Matthew Jackson, Alejandro StrachanList of authors in order
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https://arxiv.org/abs/2508.15592Publisher landing page
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https://arxiv.org/pdf/2508.15592Direct link to full text PDF
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YesWhether a free full text is available
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greenOpen access status per OpenAlex
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0Total citation count in OpenAlex
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