Ab initio molecular dynamics study of dissociation of water under an electric field

Abstract

The behavior of liquid water under an electric field is a crucial phenomenon in science and engineering. However, its detailed description at a microscopic level is difficult to achieve experimentally. Here we report on the first ab initio molecular-dynamics study on water under an electric field. We observe that the hydrogen-bond length and the molecular orientation are significantly modified at low-to-moderate field intensities. Fields beyond a threshold of about 0.35 V/Åare able to dissociate molecules and sustain an ionic current via a series of correlated proton jumps. Upon applying even more intense fields (1.0 V/Å), a 15-20% fraction of molecules are instantaneously dissociated and the resulting ionic flow yields a conductance of about 7.8 ${\Omega }^{-1}c{m}^{-1}$, in good agreement with experimental values. This result paves the way to quantum-accurate microscopic studies of the effect of electric fields on aqueous solutions and, thus, to massive applications of ab initio molecular dynamics in neurobiology, electrochemistry and hydrogen economy.

arXiv comment5 pages, 4 figures. Supplementary material available upon request. To be published in Phys. Rev. Lett. http://prl.aps.org/accepted/

References in corpus (2)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• The statistics of electric field fluctuations in liquid water

Cited by in corpus (16)

• Electrically controlled water permeation through graphene oxide membranes
• Quantification of surface displacements and electromechanical phenomena via dynamic atomic force microscopy
• Electromelting of Confined Monolayer Ice
• Universal Machine Learning for the Response of Atomistic Systems to External Fields
• Quantification of Probe-Sample Electrostatic Forces with Dynamic Atomic Force Microscopy
• Wien effect in interfacial water dissociation through proton-permeable graphene electrodes
• Electric field induced structural changes of water confined between two graphene layers
• Entropy governs the structure and reactivity of water dissociation under electric fields
• Water in an electric field does not dance alone: The relation between equilibrium structure, time dependent viscosity and molecular motions
• On the molecular correlations that result in field-dependent conductivities in electrolyte solutions
• ZundEig: The Structure of the Proton in Liquid Water From Unsupervised Learning
• Evaluation of the grand-canonical partition function using Expanded Wang-Landau simulations. V. Impact of an electric field on the thermodynamic properties and ideality contours of water
• Electrocrystallization of Supercooled Water Confined between Graphene Layers
• Aqueous Solution Chemistry In Silico and the Role of Data Driven Approaches
• Theoretical Investigation of The X-Ray Stark Effect in Small Molecules
• Sub-picosecond energy transfer from a highly intense THz pulse to water: a computational study based on the TIP4P/2005 model