Continuous-time random walk description of anomalous spin transport in dilute dipolar networks

Nuclear spin diffusion is often summarized by a single diffusion coefficient, but this coarse-grained description can fail in dilute solids where positional disorder and long-range dipolar couplings generate a broad distribution of hopping rates. We develop a continuous-time random-walk (CTRW) description of 13C polarization transport in natural-abundance diamond (1.1%), constructing the rate matrix from dipolar-mediated flip-flop couplings and sampling exact continuous-time trajectories. Although site-to-site hopping is Markovian, the disorder-averaged dynamics give rise to emergent, anomalous transport. The empirical waiting-time distribution exhibits a heavy tail with exponent α = 0.64 and exponential cutoff tcutoff = 19 s; the mean jump length becomes correlated with the waiting time τ for τ ≳ 0.1 s; and the mean-squared displacement grows sublinearly in both step number and physical time, with exponents γ = 0.56 and δ = 0.87, respectively. We trace the microscopic origin of these signatures to geometric trapping: polarization can rapidly exchange within strongly coupled clusters, including dimers, while weak inter-cluster links control long-range exploration. A kinetic percolation construction links global transport to inter-cluster crossing times and identifies a corresponding crossing time of ∼20 s, consistent with tcutoff. Finally, mapping paramagnetic impurities onto hard-sphere traps connects the CTRW framework to classic studies of trapping in reaction-diffusion theory and reproduces the qualitative timescale of experimentally measured relaxation, whereas a continuum diffusion equation description does not. These results show that dilute dipolar spin networks require a microscopic, network-resolved transport description beyond the Fickian diffusion equation.

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Publication Details

Journal
The Journal of Chemical Physics
Published
2026-09-09
DOI
https://doi.org/10.1063/5.0348947
Primary Topic
Advanced Physical and Chemical Molecular Interactions
Type
article
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article

Continuous-time random walk description of anomalous spin transport in dilute dipolar networks

Cooper Selco, Christian Bengs, Ashok Ajoy
The Journal of Chemical Physics
Advanced Physical and Chemical Molecular Interactions
article

Continuous-time random walk description of anomalous spin transport in dilute dipolar networks

Cooper Selco, Christian Bengs, Ashok Ajoy
article en

Abstract

Nuclear spin diffusion is often summarized by a single diffusion coefficient, but this coarse-grained description can fail in dilute solids where positional disorder and long-range dipolar couplings generate a broad distribution of hopping rates. We develop a continuous-time random-walk (CTRW) description of 13C polarization transport in natural-abundance diamond (1.1%), constructing the rate matrix from dipolar-mediated flip-flop couplings and sampling exact continuous-time trajectories. Although site-to-site hopping is Markovian, the disorder-averaged dynamics give rise to emergent, anomalous transport. The empirical waiting-time distribution exhibits a heavy tail with exponent α = 0.64 and exponential cutoff tcutoff = 19 s; the mean jump length becomes correlated with the waiting time τ for τ ≳ 0.1 s; and the mean-squared displacement grows sublinearly in both step number and physical time, with exponents γ = 0.56 and δ = 0.87, respectively. We trace the microscopic origin of these signatures to geometric trapping: polarization can rapidly exchange within strongly coupled clusters, including dimers, while weak inter-cluster links control long-range exploration. A kinetic percolation construction links global transport to inter-cluster crossing times and identifies a corresponding crossing time of ∼20 s, consistent with tcutoff. Finally, mapping paramagnetic impurities onto hard-sphere traps connects the CTRW framework to classic studies of trapping in reaction-diffusion theory and reproduces the qualitative timescale of experimentally measured relaxation, whereas a continuum diffusion equation description does not. These results show that dilute dipolar spin networks require a microscopic, network-resolved transport description beyond the Fickian diffusion equation.

The Journal of Chemical PhysicsVol. 165(10)
Lawrence Berkeley National Laboratory (US), University of Southampton (GB), University of California, Berkeley (US)
Openalex Percentile: Top 28%
Advanced Physical and Chemical Molecular Interactions
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