Crystallization of dipolar spheres: A discussion of second-order density functional theory
Bibliographic record
Abstract
We investigate the application of second-order density functional theory to the crystallization of dipolar hard and soft spheres. It is shown that the results are highly sensitive to the repulsive part of the pair potential, and to the symmetry of the fluid phase considered in the density functional theory. In general, the theoretical results for dipolar soft spheres (with r−12 repulsion) are found to be physically more reasonable than those obtained for dipolar hard spheres. In particular, the fluid–solid density gap is greatly reduced and lies in the range expected on physical grounds and from simulations. However, theories constructed by expanding about the isotropic fluid phase overestimate the stability of the ferroelectric solid for both models, and fail to predict the stable ferroelectric fluids found in computer simulations. We have carried out calculations using ferroelectric dipolar fluids with both perfect and fluctuating orientational order as “starting points” in the density functional expansion. The results demonstrate the high sensitivity of the theory to the underlying fluid state, and strongly indicate the existence of stable ferroelectric fluids in accord with computer simulations.
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How this classification was reachedexpand
Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| 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 | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.001 | 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 teacher head, 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".