Revisiting classical nucleation theory: Insights into heterogeneous ice nucleation on nanoscale substrates DOI
Yanping Liu, Jincheng Zeng, Yu Zhang

et al.

Physical review. E, Journal Year: 2025, Volume and Issue: 111(4)

Published: April 7, 2025

Heterogeneous nucleation plays a pivotal role in the ice process. Within classical theory (CNT) framework, heterogeneous rate is proportional to substrate surface area, typically assuming infinite surfaces. However, when size approaches nanoscale, deviates significantly from CNT predictions. This study presents novel theoretical model that distinguishes nanoscale into central and edge regions, attributing different contributions nucleation. We hypothesize width equals critical of nucleus (r_{c}) validate this hypothesis using molecular dynamics (MD) simulations with coarse-grained water (mW model) on circular rectangular substrates varying sizes. Our results demonstrate region impedes nucleation, MD calculated rates aligning well our model. Furthermore, statistical matches r_{c}. By incorporating refined model, findings reconcile predictions, offering new insights at nanoscale.

Language: Английский

Revisiting classical nucleation theory: Insights into heterogeneous ice nucleation on nanoscale substrates DOI
Yanping Liu, Jincheng Zeng, Yu Zhang

et al.

Physical review. E, Journal Year: 2025, Volume and Issue: 111(4)

Published: April 7, 2025

Heterogeneous nucleation plays a pivotal role in the ice process. Within classical theory (CNT) framework, heterogeneous rate is proportional to substrate surface area, typically assuming infinite surfaces. However, when size approaches nanoscale, deviates significantly from CNT predictions. This study presents novel theoretical model that distinguishes nanoscale into central and edge regions, attributing different contributions nucleation. We hypothesize width equals critical of nucleus (r_{c}) validate this hypothesis using molecular dynamics (MD) simulations with coarse-grained water (mW model) on circular rectangular substrates varying sizes. Our results demonstrate region impedes nucleation, MD calculated rates aligning well our model. Furthermore, statistical matches r_{c}. By incorporating refined model, findings reconcile predictions, offering new insights at nanoscale.

Language: Английский

Citations

0