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DOE OSTI · 2502095

Computational Methods for Modeling Electrospray Microdroplet Chemistry for Improved Quantitative Mass Spectrometry

Johnson, Samantha J. [Colorado School of Mines, Golden, CO (United States)]·Garimella, Venkata B. [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)] (ORCID:0000000166499842)·Baer, Marcel D. [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)]·Hollerbach, Adam L. [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)]
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Abstract

This project aimed at enhancing the quantitative analysis capabilities of electrospray ionization mass spectrometry (ESI-MS) by developing advanced computational methods. The primary focus was to integrate continuum and molecular dynamics simulations to study the behavior of microdroplets in the ESI process, from formation to evaporation. Through this research, we sought to bridge significant length and time scales to provide a comprehensive understanding of how analyte concentrations evolve from bulk solutions into gas-phase ions. This understanding is crucial for addressing challenges such as ionization efficiency, solvent effects, and ion suppression, which currently limit the accuracy of quantitative ESI-MS.

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY97 MATHEMATICS AND COMPUTINGComputational MethodsElectrospray Microdroplet Chemistrym/qm/q Initiativequantitative mass spectroscopy

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Johnson, Samantha J. [Colorado School of Mines, Golden, CO (United States)], Garimella, Venkata B. [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)] (ORCID:0000000166499842), Baer, Marcel D. [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)], Hollerbach, Adam L. [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)]. 2024-12-31. Computational Methods for Modeling Electrospray Microdroplet Chemistry for Improved Quantitative Mass Spectrometry. https://doi.org/10.2172/2502095

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