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Real-Space Local Dynamics in 1,2,3-Triazole Using Inelastic Neutron Scattering
Yuya Shinohara1, Takuya Iwashita2, Masahiro Nakanishi3
1Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States.
The Journal of Physical Chemistry. B
|November 12, 2025
Summary
Understanding proton transport in nonaqueous environments is key for solid-state batteries. This study reveals atomic-scale dynamics in 1,2,3-triazole, linking molecular motion to proton hopping for better battery electrolytes.
Area of Science:
- Materials Science
- Physical Chemistry
- Chemical Physics
Background:
- Proton transport in polymer electrolytes is vital for solid-state batteries.
- Limited atomic-scale insights hinder understanding of nonaqueous proton conductivity.
Purpose of the Study:
- Investigate atomic-scale dynamics of 1,2,3-triazole as a model for proton hopping.
- Elucidate the relationship between molecular dynamics and proton transport in nonaqueous systems.
Main Methods:
- Utilized inelastic neutron scattering (INS) to determine real-space correlation functions.
- Employed Density Functional Theory (DFT) calculations to determine energy barriers for molecular rotations.
Main Results:
- Identified comparable time scales for proton self-motion and intermolecular dynamics.
- Matched activation energy for intermolecular dynamics with DFT-calculated rotational energy barriers.
- Demonstrated INS applicability for studying proton-involved intermolecular dynamics without deuteration.
Conclusions:
- Controlling atomic-scale molecular dynamics is crucial for optimizing proton transport.
- INS offers a versatile method for studying soft matter dynamics, broadening research avenues.
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