Ion pair particles at the air-water interface.

ABSTRACT: Although the role of methanesulfonic acid (HMSA) in particle formation in the gas phase has been extensively studied, the details of the HMSA-induced ion pair particle formation at the air-water interface are yet to be examined. In this work, we have performed Born-Oppenheimer molecular dynamics simulations and density functional theory calculations to investigate the ion pair particle formation from HMSA and (R₁)(R₂)NH (for NH₃, R₁ = R₂ = H; for CH₃NH₂, R₁ = H and R₂ = CH₃; and for CH₃NH₂, R₁ = R₂ = CH₃) at the air-water interface. The results show that, at the air-water interface, HMSA deprotonates within a few picoseconds an

SUBMITTER: Kumar M 

PROVIDER: S-EPMC5703292 | biostudies-literature | 2017 Nov

REPOSITORIES: biostudies-literature