A New Reactive Force Field for NOx-Water Interactions: Development, Evaluation, and Molecular Dynamics Simulation of Peroxynitrite.
4 affiliations
- 1Institute of Metallurgy, Clausthal University of Technology, Clausthal-Zellerfeld38678, Germany.
- 2Institute of Particle Technology, Clausthal University of Technology, Clausthal-Zellerfeld38678, Germany.
- 3RxFF Consulting LLC, 1524 West College Avenue, Suite 202, State College, Pennsylvania16801, United States.
- 4Department of Chemistry, University of Isfahan, Isfahan81746-873441, I. R. Iran.
Abstract
Reactive nitrogen species (RNSs) are key contributors to plasma-liquid processes and play a critical role in the chemistry of plasma-activated water (PAW). Despite their importance, their molecular-level behavior in aqueous environments is still not well understood, largely due to the absence of reliable reactive force fields. In this study, a new ReaxFF parameter set, ReaxFFCHONx-2026, is developed and systematically assessed for modeling nitrogen- and oxygen-containing reactive species under both gas-phase and aqueous conditions relevant to plasma systems. The parameter set is optimized using density functional theory (DFT) reference data for representative NOx reaction pathways and integrated with an existing aqueous/biomolecular ReaxFF framework to enable reactive molecular dynamics simulations in water. Its performance is validated through a range of structural, thermodynamic, and dynamic properties including radial distribution functions, potential energy profiles, and diffusion coefficients. The results demonstrate strong agreement with DFT calculations and previously reported data, particularly in describing N-O bond breaking and solvation behavior. As a case study, the interaction of peroxynitrite (ONOO-) with water is investigated using reactive molecular dynamics, where atomic charges are dynamically determined via the ReaxFF charge equilibration method. The simulations show protonation leading to ONOOH formation, pronounced site-specific solvation around oxygen atoms, and preferential cleavage of the peroxide O-O bond. Analysis of diffusion further indicates that the predicted transport properties of RNS are consistent with the available data, supporting the reliability of the developed force field. Overall, ReaxFFCHONx-2026 offers a robust framework for large-scale atomistic simulations of PAW and reactive nitrogen chemistry.
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BibTeX
@article{shaban2026reactive,
title = {{A New Reactive Force Field for NOx-Water Interactions: Development, Evaluation, and Molecular Dynamics Simulation of Peroxynitrite.}},
author = {Masoom Shaban and Adri C T van Duin and Diana van Duin and Margaret Kowalik and Mohammad E Izadi and Alfred P Weber and Nina Merkert},
journal = {The journal of physical chemistry. B},
year = {2026},
month = oct,
doi = {10.1021/acs.jpcb.6c03657},
url = {https://europepmc.org/article/MED/42916718},
note = {CC BY},
}
RIS
TY - JOUR
TI - A New Reactive Force Field for NOx-Water Interactions: Development, Evaluation, and Molecular Dynamics Simulation of Peroxynitrite.
AU - Masoom Shaban
AU - Adri C T van Duin
AU - Diana van Duin
AU - Margaret Kowalik
AU - Mohammad E Izadi
AU - Alfred P Weber
AU - Nina Merkert
PY - 2026
DA - 2026/10/01
JO - The journal of physical chemistry. B
DO - 10.1021/acs.jpcb.6c03657
UR - https://europepmc.org/article/MED/42916718
AB - Reactive nitrogen species (RNSs) are key contributors to plasma-liquid processes and play a critical role in the chemistry of plasma-activated water (PAW). Despite their importance, their molecular-level behavior in aqueous environments is still not well understood, largely due to the absence of reliable reactive force fields. In this study, a new ReaxFF parameter set, ReaxFFCHONx-2026, is developed and systematically assessed for modeling nitrogen- and oxygen-containing reactive species under both gas-phase and aqueous conditions relevant to plasma systems. The parameter set is optimized using density functional theory (DFT) reference data for representative NOx reaction pathways and integrated with an existing aqueous/biomolecular ReaxFF framework to enable reactive molecular dynamics simulations in water. Its performance is validated through a range of structural, thermodynamic, and dynamic properties including radial distribution functions, potential energy profiles, and diffusion coefficients. The results demonstrate strong agreement with DFT calculations and previously reported data, particularly in describing N-O bond breaking and solvation behavior. As a case study, the interaction of peroxynitrite (ONOO-) with water is investigated using reactive molecular dynamics, where atomic charges are dynamically determined via the ReaxFF charge equilibration method. The simulations show protonation leading to ONOOH formation, pronounced site-specific solvation around oxygen atoms, and preferential cleavage of the peroxide O-O bond. Analysis of diffusion further indicates that the predicted transport properties of RNS are consistent with the available data, supporting the reliability of the developed force field. Overall, ReaxFFCHONx-2026 offers a robust framework for large-scale atomistic simulations of PAW and reactive nitrogen chemistry.
SN - 1520-6106
SN - 1520-5207
ER -