Hydrogen bonding and molecular mobility in liquid water in external electromagnetic fields

Nonequilibrium molecular dynamics simulations of water have been performed in the isothermal–isobaric ensemble in the presence of external electromagnetic fields of varying intensity in the microwave to far-infrared frequency range, using a rigid/polarizable and a flexible/nonpolarizable potential m...

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Published in:The Journal of chemical physics 2003-12, Vol.119 (22), p.11806-11813
Main Authors: English, Niall J., MacElroy, J. M. D.
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Language:English
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description Nonequilibrium molecular dynamics simulations of water have been performed in the isothermal–isobaric ensemble in the presence of external electromagnetic fields of varying intensity in the microwave to far-infrared frequency range, using a rigid/polarizable and a flexible/nonpolarizable potential model, from 260 to 400 K. Significant alterations in molecular mobility and hydrogen bonding patterns were found vis-à-vis zero-field conditions. In addition, the influence of the isothermal–isobaric ensemble on these observations was gauged by means of comparison with pure Newtonian simulation findings in the presence of external fields, and the former results were in reasonable accord with the latter.
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title Hydrogen bonding and molecular mobility in liquid water in external electromagnetic fields
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