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Computational investigation of irradiation-induced dissolved species in charged liquids
Dissertation   Open access

Computational investigation of irradiation-induced dissolved species in charged liquids

Hung Huu Nguyen
University of Iowa
Doctor of Philosophy (PhD), University of Iowa
Summer 2026
DOI: 10.25820/etd.008466
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Abstract

The solvated electron has long been an important, and at times controversial, topic across many areas of chemistry. For decades, it has attracted significant attention from both radiation and computational chemists. Numerous studies over the past several decades have investigated the structure and dynamics of this unique radical, primarily in conventional molecular solvents such as water and ammonia. Charged liquids, including room-temperature ionic liquids and hightemperature molten salts, have long been hypothesized to support solvated electrons in a manner analogous to that observed in neutral solvents. Since the late 1990s and early 2000s, a substantial number of experimental studies have explored solvated electrons in ionic liquids using techniques such as pulse radiolysis and pump–probe spectroscopy, complemented by computational investigations based on ab initio molecular dynamics. Similarly, solvated electrons are believed to be important irradiation-induced species in nuclear reactor environments. They are generated as a consequence of fission processes that produce high-energy radiation, which in turn initiates a cascade of chemical reactions. These reactions can lead to degradation of reactor materials as well as the molten salts themselves. In addition to solvated electrons, excess holes (the counterparts left behind upon electron formation), along with other radicals and small molecules, also play critical roles in material degradation during reactor operation. Therefore, obtaining a detailed understanding of the electronic structure and dynamics of solvated electrons and other irradiation-induced species is essential for advancing research in charged liquid systems and for improving the safety and performance of technologies that rely on them. In this dissertation, I employed molecular dynamics and electronic structure calculations to investigate structure–reactivity relationships, early-timescale dynamics, and spectroscopic properties of irradiation-induced dissolved species in room-temperature ionic liquids and high-temperature molten salts.
 Molecular Dynamics Ionic liquid Molten salt Solvated electron

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