Water Dynamics and the Effect of Static and Alternating Electric Fields

• Main Author: Shafiei Alavijeh, Mohammadmahdi
• Format: Others
• Published: VCU Scholars Compass 2018
• Subjects: Water; Electric Field; Simulation; Hydrogen Bond; Diffusion; Computation; Physical Chemistry
• Online Access: https://scholarscompass.vcu.edu/etd/5640; https://scholarscompass.vcu.edu/cgi/viewcontent.cgi?article=6726&context=etd

Having a net dipole moment, water molecules tend to align with an external electric field. The re-orientation of water molecules to align with the field direction can result in structural and dynamic changes in liquid water. Studying these changes can help us to understand the role of an E-field in many biological systems, chemical reactions, and many technological advancements. In short, the application of static electric fields causes molecules to stay aligned with the field, so, fewer hydrogen bonds break, and molecules have slower dynamics. This type of field can be used when the mobility of water molecules needs to be reduced, like in electroporation. Alternating electric fields, on the other hand, cause continuous re-orientation of dipole moments, which results in more H bond breaking, water is less structured, and molecules have faster motion. Water under static and alternating electric fields have several applications in science and technology. Although many of the interesting usages of the application of electric fields to water happen at surfaces, the response of hydrogen bonding of water molecules to an E-field is still not fully understood even in bulk. For instance, the rate of hydrogen bond breaking, the re-orientation of water molecules, and the random walk of water molecules under the restrictions of the static electric field have not been thoroughly assessed. The static electric field limits the re-orientation of water molecules, but the translation reduces at the same time, this is clear evidence of roto-translational coupling, and the static electric field is a great groundwork for studying this coupling which is generated by the hydrogen bonds. For studying the effects of an E-field on H-bonding dynamics in depth, we need a model of hydrogen bonding. There are a few models for dynamics of H-bonding and reorientation of water molecules, including Luzar and Chandler model, published in 1996, and the Laage and Hynes jump model, published in 2006, which are described in the introduction chapter. The two models are related but have different perspectives, so it would be very interesting to look for a more general framework of hydrogen bonding by combining these two models, with the help of the influence of external electric fields. We also explain the relation of the random walk diffusion of water molecules and the hydrogen bonding. Since the external electric field can change the dipole moment of water molecules, for a more realistic picture, we need do the simulations with sophisticated polarizable water models to obtain a better estimate of the behavior of experimental water in an electric field. In this thesis, we introduce our generalized hydrogen bond framework; then we assess this framework, as well as other static and dynamic properties of water under static and alternating electric fields.