Publications by authors named "Diego T Gomez"
The interactions of hydrated ions with molecular and macromolecular solution and interface partners are strong on a chemical energy scale. Here, we recount the foremost ab initio theory for the evaluation of the hydration free energies of ions, namely, quasi-chemical theory (QCT). We focus on anions, particularly halides but also the hydroxide anion, because they have been outstanding challenges for all theories.
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- The study focuses on the behavior of the aqueous halides F-, Cl-, Br-, and I- using quasi-chemical theory (QCT) to analyze their hydration clusters.
- It finds that while the calculated free energies of hydration structures for Cl-, Br-, and I- often disagree with experimental values, a refined method using molecular dynamics shows promise in improving accuracy.
- However, the approach encounters problems when the cluster size increases (n ≳ 4), indicating a need for a clearer definition of clustering to address inconsistencies in the research framework, suggesting future work in extending physical cluster theories.