<i>p</i>-Aminobenzoic acid protonation dynamics in an evaporating droplet by <i>ab initio</i> molecular dynamics
Patrick R. Batista, Tatiana C. Penna, Lucas C. Ducati, Thiago C. Correra
Abstract
= 1 and 2). Thermodynamic considerations allowed a description of the origins of the kinetic trapping effect, which explains the observation of the solution structure in the gas phase. This effect likely occurs in the final evaporation steps, which are outside the droplet size range covered by previous classical molecular dynamics simulations of charged droplets. These results may be considered relevant in determining the nature of the species observed in the ubiquitous ESI based mass spectrometry analysis, and in general for droplet chemistry, explaining how protonation equilibria are drastically changed from bulk to microdroplet conditions.
Topics & Concepts
ProtonationDynamics (music)Ab initioMolecular dynamicsChemistryComputational chemistryChemical physicsPhysicsOrganic chemistryIonAcousticsInnovative Microfluidic and Catalytic Techniques InnovationMass Spectrometry Techniques and ApplicationsSpectroscopy and Laser Applications