Multiscale modelling of the radical-induced chemistry of acetohydroxamic acid in aqueous solution.

ABSTRACT: Acetohydroxamic acid (AHA) is a small organic acid with a wide variety of industrial, biological, and pharmacological applications. A deep fundamental molecular level understanding of the mechanisms responsible for the radical-induced reactions of AHA in these environments is necessary to predict and control their behaviour and elucidate their interplay with other attendant chemical species, for example, the oxidative degradation products of AHA. To this end, we present a comprehensive, multiscale computer model for interrogating the radical-induced degradation of AHA in acidic aqueous solutions. Model predictions were critically evaluated by a systematic experimental radiation chemistry investigation, leveraging time-resolved electron pulse irradiation techniques for the measurement of ne

SUBMITTER: Conrad JK 

PROVIDER: S-EPMC9577708 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature