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Browsing by discipline "Advanced Spectroscopy in Chemistry"

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  • Mukatayev, Iskander (2020)
    Modern energy technologies require ever new energy storage devices such as batteries and capacitors. To study the processes occurring inside these devices, it is possible to use theoretical methods, such as molecular dynamics methods. In this work, the effect of external electric fields on water, as the simplest electrolyte, was studied applying force field molecular dynamics simulation method. The influence of electric fields of various strengths (from 0.0 to 1.0 V/Å angstroms) was studied at three temperatures: 263K, 273K and 298K. In this work, we have found that under the influence of electric fields, water undergoes a crystallization process, which is called electrofreezing process. The electrofreezing process on pure water has been studied before, however the impact of dissolved salts on electrofreezing has not been previously investigated. We studied the effect of sodium chloride ions on this process. We noticed that in weak and strong fields, the crystallization process does not occur due to the mobility of ions, however, in cases of medium-strength electric fields, crystallization becomes possible. However, with an increase in the salt concentration, we observed the self-organization of ions into certain flat channels through which sodium and chlorine ions move freely, but water molecules around this channel get organized into ice-like structure.