Modeling inhomogeneous van der Waals fluids using an analytical direct correlation function
Bibliographic record
Abstract
Rosenfeld's perturbative method [J. Chem. Phys. 98, 8126 (1993)]] for constructing the Helmholtz energy functional of classical systems is applied to studying inhomogeneous Lennard-Jones fluids, in which the key input-the bulk direct correlation function-is obtained from the first-order mean-spherical approximation (FMSA) [J. Chem. Phys. 118, 4140 (2003)]]. Preserving its high fidelity at the bulk limit, the FMSA shows stable and satisfactory performance for a variety of inhomogeneous Lennard-Jones fluids including those near hard walls, inside slit pores, and around colloidal particles. In addition, the inhomogeneous FMSA reproduces reliably the radial distribution function at its bulk limit. The FMSA is found, in particular, much better than the mean-field theory for fluids near hard surfaces. Unlike alternative non-mean-field approaches, the FMSA is computationally as efficient as the mean-field theory, free of any numerical determination of structure information, weight functions, or empirical parameters.
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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 | 0.001 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.000 |
| Science and technology studies | 0.000 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.001 | 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 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".