A First Principle Model of Differential Ion Mobility: the Effect of Ion-Solvent Clustering

• DOI: 10.1007/s13361-019-02340-1
• Publication Date: 2019-11-21T18:02:25Z
• Authors: Alexander Haack; Jeff Crouse; Femke-Jutta Schlüter; Thorsten Benter; W. Scott Hopkins
• Keywords: Ion-mobility spectrometry

The use of differential mobility spectrometry (DMS) as a separation tool prior to mass analysis has increased in popularity over the years. However, fundamental principles behind difference between high- and low-field is still matter debate—especially regarding strong impact solvent molecules added gas phase chemically modified DMS environments. In this contribution, we aim present thorough model for determination ion wide range field strengths subsequent calculation dispersion plots. Our relies on first principle calculations only, incorporating modeling "hard-sphere" mobility, change CCS with strength, degree clustering ion. We show that all three factors have be taken into account qualitatively predict particular, type A behavior (i.e., clustering) can only explained by significant mean cluster size strengths. fact our correctly predicts trends differently binding solvents, well concentration background temperature, highlights importance mobility.