A molecular dynamics investigation of ice nucleation induced by electric fields
Bibliographic record
Abstract
This thesis aims to understand the influence of electric fields on ice nucleation. Molecular dynamics simulations are employed to investigate heterogeneous ice nucleation induced by electric fields, and why external electric fields promote freezing in liquid water models. The first project considers heterogeneous ice nucleation in systems, where water molecules experience an electric field in a narrow region over an entire surface. The specific focus is ice nucleation and growth processes. Different water models are considered, and the influences of temperature and field parameters are examined. We find no qualitative difference between the two water models. By analyzing structure, we show that a ferroelectric cubic ice layer freezes inside the field region, and unpolarized ice grows beyond the field region, at temperatures not far below the melting point. We explore ice nucleation by electric field bands, which act only over a portion of a surface. Field bands of different geometry nucleate ice, provided that the band is sufficiently large. Analysis of different systems reveals that ice strongly prefers to grow at the (111) crystal plane of cubic ice, and that ice nucleated by field bands usually grows as a mixture of cubic and hexagonal ice. Our results suggest that local electric fields could play a major role in heterogeneous ice nucleation, particularly for rough particles with many surface structural variations, that serve as ice nuclei in the environment. We also investigate the electrofreezing of water subject to a uniform field. The aim is to obtain an understanding of why electric fields facilitate ice nucleation. It is shown that the melting point of water increases significantly when water is polarized by a field. The increased melting point is mainly due to the favourable interaction of near perfectly polarized cubic ice with the applied field. Relevant to the mechanism of heterogeneous ice nucleation by local surface fields, our results suggest that local fields effectively increase the degree of supercooling of locally polarized liquid. This decreases the size of the critical nucleus in the region influenced by the field, facilitating ice nucleation.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.000 | 0.001 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.002 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".