title: Ion-neutral potential models in atmospheric pressure ion mobility time-of-flight mass spectrometry IM(tof)MS.
abstract: The ion mobilities and their respective masses of several classes of amines (primary, secondary, and tertiary) were measured by electrospray ionization atmospheric pressure ion mobility time-of-flight mass spectrometry IM(tof)MS. The experimental data obtained were comparatively analyzed by the one-temperature kinetic theory of Chapman-Enskog. Several theoretical models were used to estimate the collision cross-sections; they include the rigid-sphere, polarization-limit, 12-6-4, and 12-4 potential models. These models were investigated to represent the interaction potentials contained within the collision integral that occurs between the polyatomic ions and the neutral drift gas molecules. The effectiveness of these collision cross-section models on predicting the mobility of these amine ions was explored. Moreover, the effects of drift gas selectivity on the reduced-mass term and in the collision cross-section term was examined. Use of a series of drift gases, namely, helium, neon, argon, nitrogen, and carbon dioxide, made it possible to distinguish between mass effects and polarizability effects. It was found that the modified 12-4 potential that compensates for the center of charge not being at the same location as the centers of mass showed improved agreement over the other collision cross-section models with respect to experimental data.
authors.affiliation: SAIC/Geo-Centers, Edgewood Chemical Biological Center Operations, Aberdeen Proving Grounds, Maryland USA.
authors.forename: Wes E
authors.initials: WE
authors.lastname: Steiner
authors.forename: William A
authors.initials: WA
authors.lastname: English
authors.forename: Herbert H
authors.initials: HH
authors.lastname: Hill
mesh_terms: D000588:Amines / Q000737:chemistry*; D001274:Atmospheric Pressure; D008962:Models, Theoretical; D021241:Spectrometry, Mass, Electrospray Ionization / Q000379:methods*
chemical_list: D000588:Amines