A theoretical study on spontaneous dipole orientation in ice structures. Issue 21 (20th May 2022)

• Record Type: Journal Article
• Authors: Hashemi, S. Rasoul; McCoustra, Martin R. S.; Fraser, Helen J.; Nyman, Gunnar
• Is Part Of: Physical chemistry chemical physics. Volume 24:Issue 21(2022)
• Page Start: 12922
• Page End: 12925
• Publication Date: 2022-05-20
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d2cp00360k
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : The calculated field becomes smaller as the substrate temperature rises and finally falls to zero at T s ≥ 110 K. Abstract : Spontaneous dipole orientation is studied for a set of simulated porous ASW ice films on a substrate held at temperatures ranging from 10 K to 140 K. It is found that the water dipoles in the films obtained at the lower temperatures are oriented such that a negative electric field with a magnitude of 10 8 –10 9 V m −1 is obtained. The magnitude of the field increases approximately linearly with height above the substrate, akin to experimental observations, although the magnitude of our field increases faster. A strong temperature dependence of the surface potential resulting from the spontelectric field is found, where the surface potential decreases when the substrate temperature increases. The surface potential finally becomes close to zero for temperatures around and above 110 K.