Ultrafast Proton-Induced Collective Dynamics Regulated by Water-Mediated Hydrogen-Bond Networks in Liquids
Abstract
Photoinduced proton dynamics in liquids couple molecular reactions to nonequilibrium charge transport, yet the role of alkyl C-H sites as proton sources remains poorly understood. Combining optical-pump terahertz-probe spectroscopy with real-time time-dependent density-functional-theory simulations, we investigate ultrafast proton dynamics following strong-field ionization of liquid ethanol and hydroxyl-free ethyl acetate. Isotope-substitution and control experiments support the identification of alkyl C-H groups as the proton source. The released protons induce quasi-free-electron localization on a timescale of hundreds of femtoseconds, manifested as a characteristic V-shaped transient in terahertz absorption. In ethanol-water mixtures, trace water enhances hydrogen-bond-network connectivity and facilitates proton transfer to ethanol O-H sites, suppressing the transient absorption dip. These findings identify photoactivated C-H sites as proton sources in liquids and reveal how hydrogen-bond networks regulate the ensuing proton and electron dynamics, linking local bond cleavage to the ultrafast charge response of the surrounding liquid.
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BibTeX
@misc{liu2026ultrafast,
title = {{Ultrafast Proton-Induced Collective Dynamics Regulated by Water-Mediated Hydrogen-Bond Networks in Liquids}},
author = {Xiaokun Liu and Bozhu Chen and Yizhu Zhang and Jiyu Xu and Meng Li and Yanjun Gao and Ji Qi and Yuqian Yang and Wennan Wang and Sheng Meng and Yuhai Jiang},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2610.26387},
eprint = {2610.26387},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2610.26387},
}
RIS
TY - UNPB
TI - Ultrafast Proton-Induced Collective Dynamics Regulated by Water-Mediated Hydrogen-Bond Networks in Liquids
AU - Xiaokun Liu
AU - Bozhu Chen
AU - Yizhu Zhang
AU - Jiyu Xu
AU - Meng Li
AU - Yanjun Gao
AU - Ji Qi
AU - Yuqian Yang
AU - Wennan Wang
AU - Sheng Meng
AU - Yuhai Jiang
PY - 2026
DA - 2026/10/19
PB - arXiv
DO - 10.48550/arxiv.2610.26387
UR - https://arxiv.org/abs/2610.26387
AB - Photoinduced proton dynamics in liquids couple molecular reactions to nonequilibrium charge transport, yet the role of alkyl C-H sites as proton sources remains poorly understood. Combining optical-pump terahertz-probe spectroscopy with real-time time-dependent density-functional-theory simulations, we investigate ultrafast proton dynamics following strong-field ionization of liquid ethanol and hydroxyl-free ethyl acetate. Isotope-substitution and control experiments support the identification of alkyl C-H groups as the proton source. The released protons induce quasi-free-electron localization on a timescale of hundreds of femtoseconds, manifested as a characteristic V-shaped transient in terahertz absorption. In ethanol-water mixtures, trace water enhances hydrogen-bond-network connectivity and facilitates proton transfer to ethanol O-H sites, suppressing the transient absorption dip. These findings identify photoactivated C-H sites as proton sources in liquids and reveal how hydrogen-bond networks regulate the ensuing proton and electron dynamics, linking local bond cleavage to the ultrafast charge response of the surrounding liquid.
ER -