Molecular modeling of reactive systems with REACTER

From batteries to biology, many important technologies and physical phenomena operate as out-of-equilibrium reactive systems. Accurately modeling the nanoscale dynamics of non-equilibrium reactive systems and how they respond to external stimuli is challenging, especially if both atomistic resolutio...

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Bibliographic Details
Published in:Computer physics communications 2024-11, Vol.304, p.109287, Article 109287
Main Authors: Gissinger, Jacob R., Jensen, Benjamin D., Wise, Kristopher E.
Format: Article
Language:English
Subjects:
Computational modeling
Nanoscale morphology
Non-Equilibrium systems
Polymer nanocomposites
Polymerization
Reactive molecular dynamics
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Summary:From batteries to biology, many important technologies and physical phenomena operate as out-of-equilibrium reactive systems. Accurately modeling the nanoscale dynamics of non-equilibrium reactive systems and how they respond to external stimuli is challenging, especially if both atomistic resolution and large scales (>105 atoms) are required. REACTER is a protocol for modeling chemical reactions during classical molecular dynamics (MD) simulations. Coupling traditional fixed-valence force fields with heuristic reactive MD is advantageous for large-scale simulations of dynamic systems that can include the complex reaction mechanisms common in organic chemistry. This paper details the current features of the LAMMPS implementation of REACTER, known as fix bond/react, and surveys recent applications of the protocol in a variety of fields, including photopolymers, high-performance composites, and membranes. Conceived as a tool for modeling polymerization processes, the scope of REACTER is expanding as it is applied to new materials and supporting features are implemented. Three new case studies are presented that highlight the capabilities of REACTER, including modeling hierarchical materials, the mechanics of molecular machines, and large-scale dynamics of heterogeneous catalysis.
ISSN:0010-4655
DOI:10.1016/j.cpc.2024.109287