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Interaction Energy Analysis of Monovalent Inorganic Anions in Bulk Water Versus Air/Water Interface


ABSTRACT: Soft anions exhibit surface activity at the air/water interface that can be probed using surface-sensitive vibrational spectroscopy, but the structural implications of this surface activity remain a matter of debate. Here, we examine the nature of anion–water interactions at the air/water interface using a combination of molecular dynamics simulations and quantum-mechanical energy decomposition analysis based on symmetry-adapted perturbation theory. Results are presented for a set of monovalent anions, including Cl−, Br−, I−, CN−, OCN−, SCN−,

SUBMITTER: Herbert J 

PROVIDER: S-EPMC8588468 | biostudies-literature |

REPOSITORIES: biostudies-literature

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