Mode-Selective and Anharmonicity-Controlled Energy Transport in Cavity-Coupled Water
Abstract
Recent experiments demonstrate the modification of chemical dynamics via cavity-enhanced vibrational energy transport. Here, we provide a microscopic account of both photonic and mode-selective energy transport using direct mesoscale on-the-fly simulations and provide the mechanistic principles of cavity-modified transport under vibrational strong coupling. We find that molecular anharmonicity plays a crucial role in dictating photonic transport, and driving-dependent photonic localization occurs when coupling cavity modes to a highly anharmonic mode of the molecular system. We demonstrate this in cavity-coupled water by tuning the photon frequency (at normal incidence) close to either the harmonic (or weakly anharmonic) bending mode or the anharmonic stretching modes of water. We confirm our understanding using a simple model system by reproducing the photonic transport and its localization. We also demonstrate that the diffusion of mode-selective temperature, quantified via the variance of the H-O-H bond angle or of the O-H bond length, is highly dependent on the cavity photon frequency. We show that the cavity photon frequency can be used as a tuning knob to achieve and control mode-selective energy transport. We also provide a simple analytical understanding of this phenomenon. Our results highlight the rich dynamical interplay of molecular and photonic degrees of freedom that persist in real atomistic systems.
Versions
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BibTeX
@misc{wickramasinghe2026modeselective,
title = {{Mode-Selective and Anharmonicity-Controlled Energy Transport in Cavity-Coupled Water}},
author = {Sachith Wickramasinghe and Michael Fowler and Gerrit Groenhof and Arkajit Mandal},
howpublished = {arXiv},
year = {2026},
month = jul,
doi = {10.48550/arxiv.2607.28782},
eprint = {2607.28782},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2607.28782},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - Mode-Selective and Anharmonicity-Controlled Energy Transport in Cavity-Coupled Water
AU - Sachith Wickramasinghe
AU - Michael Fowler
AU - Gerrit Groenhof
AU - Arkajit Mandal
PY - 2026
DA - 2026/07/30
PB - arXiv
DO - 10.48550/arxiv.2607.28782
UR - https://arxiv.org/abs/2607.28782
AB - Recent experiments demonstrate the modification of chemical dynamics via cavity-enhanced vibrational energy transport. Here, we provide a microscopic account of both photonic and mode-selective energy transport using direct mesoscale on-the-fly simulations and provide the mechanistic principles of cavity-modified transport under vibrational strong coupling. We find that molecular anharmonicity plays a crucial role in dictating photonic transport, and driving-dependent photonic localization occurs when coupling cavity modes to a highly anharmonic mode of the molecular system. We demonstrate this in cavity-coupled water by tuning the photon frequency (at normal incidence) close to either the harmonic (or weakly anharmonic) bending mode or the anharmonic stretching modes of water. We confirm our understanding using a simple model system by reproducing the photonic transport and its localization. We also demonstrate that the diffusion of mode-selective temperature, quantified via the variance of the H-O-H bond angle or of the O-H bond length, is highly dependent on the cavity photon frequency. We show that the cavity photon frequency can be used as a tuning knob to achieve and control mode-selective energy transport. We also provide a simple analytical understanding of this phenomenon. Our results highlight the rich dynamical interplay of molecular and photonic degrees of freedom that persist in real atomistic systems.
ER -