The charge reduction rate for multiply charged polymer ions <i>via</i> ion–ion recombination at atmospheric pressure
Tomoya Tamadate, Hidenori Higashi, Christopher J. Hogan, Takafumi Seto
Abstract
for the +7 ion. Pre-existing collision rate coefficient expressions for rigid ions are found to be within a factor of 2-5 of calculations for all charge states, but their use requires knowledge of an appropriate collision distance, which is not well-defined for flexible polymer ions. Continuum-MD-inferred rate coefficients are incorporated into a model of charge reduction, and the charge state distribution versus anion concentration determined with it is compared to charge reduction measurements made via atmospheric pressure differential mobility analysis. Good agreement is observed between simulations and experiments; although results are extremely sensitive to the recombination rate coefficients, experimental results are bound by models utilizing rates within a factor of 2 (0.5-2.0×) of the continuum-MD rates.