Machine Learning Based Prediction of Nanoscale Ice Adhesion on Rough Surfaces

Abstract

It is widely recognized that surface roughness plays an important role in ice adhesion strength, although the correlation between the two is far from understood. In this paper, two approaches, molecular dynamics (MD) simulations and machine learning (ML), were utilized to study the nanoscale intrinsic ice adhesion strength on rough surfaces. A systematic algorithm for making random rough surfaces was developed and the surfaces were tested for their ice adhesion strength, with varying interatomic potentials. Using MD simulations, the intrinsic ice adhesion strength was found to be significantly lower on rougher surfaces, which was attributed to the lubricating effect of a thin quasi-liquid layer. An increase in the substrate–ice interatomic potential increased the thickness of the quasi-liquid layer on rough surfaces. Two different ML algorithms, regression and classification, were trained using the results from the MD simulations, with support vector machines (SVM) emerging as the best for classifying. The ML approach showed an encouraging prediction accuracy, and for the first time shed light on using ML for anti-icing surface design. The findings provide a better understanding of the role of nanoscale roughness in intrinsic ice adhesion and suggest that ML can be a powerful tool in finding materials with a low ice adhesion strength.

Anti-gas hydrate surfaces: perspectives, progress and prospects

“…In quantifying hydrate adhesion in most experiments, a micro-mechanical adhesion apparatus was utilized to measure the adhesion force between hydrate particles and surfaces. 163–165 Compared to intrinsic ice adhesion being widely investigated by atomistic modeling and molecular-dynamics simulation in recent years, 166–171 intrinsic hydrate adhesion at the atomistic level is, however, largely unexplored. Nevertheless, understanding ice adhesion could nonetheless shed light on the origin of hydrate adhesion, or at least offer some relevant mechanistic hints and parallel insights.…”

“…Given the sufficient computing power, surface parameters such as hydrophobicity, roughness, and interfacial lubricant layers can be gauged for their contribution to hydrate adhesion, similar to the studies performed for ice adhesion. 166–171 It is thus expected that more atomistic modeling and simulations will be carried out for investigating nanoscale hydrate adhesion on surfaces with various properties in the near future. With accumulated results on the nanoscale relationship between hydrate adhesion and surface properties, rationalizing atomically informed anti-hydrate surfaces with low hydrate adhesion could be made more tractable, with the development of “design rules”.…”

Formation mechanism of freezing interface strain and effect of different factors on freezing interface strain

“…Hence, the conventional anti-icing methods have disadvantages during actual use, such as high energy consumption, high cost, environmental pollution, etc. (Ringdahl et al, 2021).…”

Assembly of Graphene Platelets for Bioinspired, Stimuli-Responsive, Low Ice Adhesion Surfaces

“… 13 − 15 After identifying the determinants of ice adhesion, it is recognized that intrinsic ice adhesion is a key factor for the firm attachment of ice on different surfaces. 1 , 16 , 17 Specifically, for a seemingly ice-covered area on a rough surface on the macroscale, termed apparent adhesion, only the truly effective contacting points or areas and interlockings on the nanoscale, termed intrinsic adhesion, are responsible for the observed ice adhesion strength. 1 Seeking low intrinsic ice adhesion strength can rely not only on physical chemistry level atomistic interactions, 8 for instance, using superhydrophobic materials, but also on the design of the stress-responsive rupture mode of atomistic ice–substrate interactions.…”

“…Highly relevant to our daily life during winter or in cold regions, icing could blot out the visual field from the windshield, causing inconvenience to drivers or passengers. Many applications of anti-icing or deicing have been used to prevent or minimize icing effects, aiming at lifetime extension, energy saving, and cost reduction. ,,− Materials with super-low ice adhesion strength are highly desired in addressing the icing problem and are under active development today. − After identifying the determinants of ice adhesion, it is recognized that intrinsic ice adhesion is a key factor for the firm attachment of ice on different surfaces. ,, Specifically, for a seemingly ice-covered area on a rough surface on the macroscale, termed apparent adhesion, only the truly effective contacting points or areas and interlockings on the nanoscale, termed intrinsic adhesion, are responsible for the observed ice adhesion strength . Seeking low intrinsic ice adhesion strength can rely not only on physical chemistry level atomistic interactions, for instance, using superhydrophobic materials, but also on the design of the stress-responsive rupture mode of atomistic ice–substrate interactions. , Considering the full detachment of an intrinsic contacting area as depicted in Figure , the sequential rupture between the ice and its substrate leads to much lower rupture force, and thus stress, than the concurrent breakage of all the atomistic interactions at once …”