Sensitivity of electrospray molecular dynamics simulations to long-range Coulomb interaction models

Physical Review. E
Neil A Mehta, Deborah A Levin

Abstract

Molecular dynamics (MD) electrospray simulations of 1-ethyl-3-methylimidazolium tetrafluoroborate (EMIM-BF_{4}) ion liquid were performed with the goal of evaluating the influence of long-range Coulomb models on ion emission characteristics. The direct Coulomb (DC), shifted force Coulomb sum (SFCS), and particle-particle particle-mesh (PPPM) long-range Coulomb models were considered in this work. The DC method with a sufficiently large cutoff radius was found to be the most accurate approach for modeling electrosprays, but, it is computationally expensive. The Coulomb potential energy modeled by the DC method in combination with the radial electric fields were found to be necessary to generate the Taylor cone. The differences observed between the SFCS and the DC in terms of predicting the total ion emission suggest that the former should not be used in MD electrospray simulations. Furthermore, the common assumption of domain periodicity was observed to be detrimental to the accuracy of the capillary-based electrospray simulations.

References

Feb 24, 2006·The Journal of Physical Chemistry. B·Yanting WangGregory A Voth
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Dec 25, 2008·Journal of Biomedical Materials Research. Part B, Applied Biomaterials·Yiquan WuRobert L Clark
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Jan 24, 2015·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Arnaud BornerDeborah A Levin

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Citations

Apr 20, 2019·Physical Review. E·Neil A Mehta, Deborah A Levin
Nov 24, 2020·Macromolecular Rapid Communications·Xiaoming XieWen Li
Aug 26, 2020·Electrophoresis·Anna TycovaFrantisek Foret

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