Molecular dynamics simulation of microwave heating of liquid monoethanolamine (MEA): an evaluation of existing force fields

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Abstract

We present a complete classical molecular dynamics (MD) study of the dielectric heating of liquid monoethanolamine
(MEA) at microwave (MW) frequencies ranging from 1.0 to 10.0 GHz. The detailed dielectric properties predicted by
a series of existing empirical force fields of MEA were carefully compared to experimental results. We find that all the
evaluated force fields were unable to accurately predict experimental static dielectric constant, frequency-dependent
dielectric spectra, and MW heating profiles of liquid MEA, although GROMOS-aa is the most accurate of those tested.
With an isotropic scaling of partial atomic charges, the modified GROMOS-aa and OPLS-aa force fields could accurately
reproduce the experimental static dielectric constant and frequency-dependent dielectric spectra, but they failed
to predict MW heating rates directly from MD simulations. Thus, the recently presented approach (J. Chem. Theory
Comput.11, 683 (2015) and J. Chem. Theory Comput.11, 2792 (2015)) to tune existing force fields is not an ideal
approach to produce force fields suitable for accurate dielectric heating studies.
Original languageEnglish
Article number204513
JournalThe Journal of Chemical Physics
Volume148
Issue number20
DOIs
Publication statusPublished - 31 May 2018

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