Probing aqueous interfaces with spin defects

Understanding the physical and chemical properties of aqueous interfaces is important in diverse fields of science, ranging from biology and chemistry to materials science. In spite of crucial progress in surface sensitive spectroscopic techniques over the past decades, the microscopic properties of aqueous interfaces remain difficult to measure. Here, we explore the use of noise spectroscopy to characterize interfacial properties, specifically of quantum sensors hosted in two-dimensional materials in contact with water. We combine molecular dynamics simulations of water interfaced with a model two-dimensional substrate and the calculation of the dynamical properties of a spin defect, representing a quantum sensor, and we investigate the impact of interfacial water and simple ions on the decoherence time of the defect. We show that the Hahn echo coherence time of the quantum sensor is sensitive to motional narrowing and to the hydrogen bonding arrangement and the dynamical properties of water and ions at the interface. We present results as a function of the liquid temperature, strength of the water-surface interaction, and varied monovalent and divalent ions, highlighting the broad applicability of near-surface quantum sensors to gain insight into the properties of aqueous interfaces.

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Publication Details

Journal
The Journal of Chemical Physics
Published
2025-11-04
DOI
https://doi.org/10.1063/5.0288578
Primary Topic
Spectroscopy and Quantum Chemical Studies
Type
article
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article

Probing aqueous interfaces with spin defects

Alfonso Castillo, Mykyta Onizhuk, Giulia Galli, Gustavo R. Pérez-Lemus
The Journal of Chemical Physics
Spectroscopy and Quantum Chemical Studies
article

Probing aqueous interfaces with spin defects

Alfonso Castillo, Mykyta Onizhuk, Giulia Galli, Gustavo R. Pérez-Lemus
article en

Abstract

Understanding the physical and chemical properties of aqueous interfaces is important in diverse fields of science, ranging from biology and chemistry to materials science. In spite of crucial progress in surface sensitive spectroscopic techniques over the past decades, the microscopic properties of aqueous interfaces remain difficult to measure. Here, we explore the use of noise spectroscopy to characterize interfacial properties, specifically of quantum sensors hosted in two-dimensional materials in contact with water. We combine molecular dynamics simulations of water interfaced with a model two-dimensional substrate and the calculation of the dynamical properties of a spin defect, representing a quantum sensor, and we investigate the impact of interfacial water and simple ions on the decoherence time of the defect. We show that the Hahn echo coherence time of the quantum sensor is sensitive to motional narrowing and to the hydrogen bonding arrangement and the dynamical properties of water and ions at the interface. We present results as a function of the liquid temperature, strength of the water-surface interaction, and varied monovalent and divalent ions, highlighting the broad applicability of near-surface quantum sensors to gain insight into the properties of aqueous interfaces.

The Journal of Chemical PhysicsVol. 163(17)
Argonne National Laboratory (US), University of Chicago (US), New York University (US)
Openalex Percentile: Top 74%
Spectroscopy and Quantum Chemical Studies
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Probing aqueous interfaces with spin defects — Alfonso Castillo, Mykyta Onizhuk, et al. · The Journal of Chemical Physics (2025) | TGRS Research Map | TGRS