AAAR 31st Annual Conference
October 8-12, 2012
Hyatt Regency Minneapolis
Minneapolis, Minnesota, USA
Abstract View
Scattering Calculations to Predict Mobilities from Molecular Models
CARLOS LARRIBA, Christopher Hogan Jr., University of Minnesota
Abstract Number: 67 Working Group: Aerosol Physics
Abstract A common method for the characterization of small charged particles and molecular clusters in the gas-phase is mobility analysis. The ability to predict the mobility of a charged cluster from a molecular model of that structure is therefore of particular interest, as high resolution mobility measurements in conjunction with correct mobility prediction could be used to directly infer molecular cluster structure. Although methods to make such calculations are used commonly in conjunction with mobility analysis of electrosprayed ions, they are used sparingly in the combination with mobility analysis of aerosol particles and clusters. In this presentation, we review previously developed and introduce new methods of mobility calculation from structural models. These new methods of calculation account for non-specular gas-molecule scattering upon collision with a particle/cluster, and it is shown that these methods are suitable for aerosol particle mobility prediction. In total, we discuss the following three calculation methods, the projected area (PA) method, the vibration-diffuse hard sphere scattering method (VDHSS), and the vibration-diffuse trajectory method (VDTM), with the PA method with the lowest computational demands and the VDTM with the highest computational demands, but the fewest assumptions made in the calculation.