Session: 03-03: Micro/Nanoscale Interfacial Transport Phenomena

Paper Number: 131917

131917 - Room Temperature Electro-Crystallization of Water by Molecular Dynamics Simulations 

Abstract: 

The complex interaction between electric fields and water transport at the nanoscale is vital to revolutionary advancements in nano-fluidic technologies. This study explores the potential of molecular dynamics simulations to unravel the intricate mechanisms governing electro-crystallization. It specifically focuses on its effectiveness in solidifying a most common liquid, water, at room temperature. Our findings reveal that the application of a strong, localized electric field by using various surface charge densities induces a pronounced reorientation and alignment of water molecules, fostering hydrogen bond rearrangements. This rearrangement culminates stabilizing an ordered, solid-like phase at ambient conditions, lowering the kinetic barrier typically associated with the phase transition. A striking revelation of this study is the observation of water transitioning into a solid phase at room temperature upon the application of an electric field above a critical threshold. This electro-crystallization phenomenon is underpinned by stabilizing an ordered phase facilitated by the rearrangement of water molecules under electric field influence. After applying a strong electric field, the random motion characteristic of liquid water diminishes, and the molecules become relatively immobilized. In this state, hydrogen bonds form more frequently without breaking, creating a stable and energetically more favorable regular pattern. This rearrangement into a solid phase mirrors the natural formation of ice, where each water molecule forms hydrogen bonds with four neighboring molecules, creating a tetrahedral crystal lattice. This rearranged structure contrasts with the liquid phase of water, where the average number of hydrogen bonds per molecule is less than in the solid state. This finding has profound implications, particularly in the realm of phase change material applications, where the ability of water to switch phases under controlled conditions can be harnessed for thermal management and energy storage applications. The insights accumulated from this research have profound implications for the design and operation of nano-fluidic devices, particularly in applications that necessitate precise control over fluid behavior and phase transitions at the nanoscale. Our study goes beyond the basic understanding of water's behavior under electric fields, offering insights into the fundamental molecular interactions that govern phase transitions in confined environments. This current research is not just a testament to the capabilities of molecular dynamics simulations in deciphering complex physical phenomena but also serves as a blueprint for future explorations in nano-fluidics. Future research in this field should bridge the gap between theoretical understanding and real-world applications, paving the way for groundbreaking innovations in nano-fluidics and other related disciplines.

Presenting Author: Ali Beskok Southern Methodist University

Presenting Author Biography: Ali Beskok received his B.S. in Mechanical Engineering from Middle East Technical University, Ankara, Türkiye in 1988. He received an MS degree in Mechanical Engineering from Indiana University Purdue University in Indianapolis in 1991, and M.S. and Ph.D. degrees from Princeton University, Mechanical and Aerospace Engineering in 1994 and 1996, respectively. Beskok was a Visiting Scholar at Brown University, Center for Fluid Mechanics from 1994 to 1996, and a Post-Doctoral Research Associate at Massachusetts Institute of Technology, Research Laboratory of Electronics from 1996-1998. He joined Texas A&M University Mechanical Engineering Department as an Assistant Professor in 1998 and became an Associate Professor in 2004. In 2007, he moved to Old Dominion University as the Batten Endowed Chair Professor of Computational Engineering. In 2013, he moved to Southern Methodist University as the chair of the Mechanical Engineering Department and served at this capacity until June 2019.

Beskok’s research focuses on theory, numerical simulations, and experiments on biophysics, micro- and nano-scale transport phenomena, multiphase flow heat and mass transfer, electrokinetic transport, and dielectric spectroscopy-based detection and characterization techniques. He is the co-author of the first book on simulations of micro- and nano-flows entitled Microflows and Nanoflows: Fundamentals and Simulation, Springer, New York, 2005.

Authors:

Ezgi Satiroglu Southern Methodist University
Murat Barisik The University of Tennessee at Chattanooga
Ali Beskok Southern Methodist University