Computer simulation studies of a square-well fluid in a slit pore. Spreading pressure and vapor–liquid phase equilibria using the virtual-parameter-variation method
Bibliographic record
Abstract
We study model square-well fluids with well-width parameter λ=1.5 confined to hard planar slits. We derive a general computer simulation method for numerically calculating an arbitrary first derivative of the canonical ensemble partition function with respect to a simulation parameter, which we call the virtual-parameter-variation method. Two special cases of this approach are the Widom test-particle insertion method for calculating the excess chemical potential, and a method for calculating the pressure due to Eppenga and Frenkel [Mol. Phys. 52, 52, 1303 (1984)]. We use this approach to calculate the volume derivative parallel to the slit walls of the Helmholtz free energy in an (N,V,T) Monte Carlo simulation, and show that this spreading pressure is numerically consistent with the thermodynamic pressure obtained by integration of the Gibbs–Duhem equation using the simulated chemical potentials of the confined fluid as a function of density. We obtain new simulation results for the spreading pressure and the phase equilibrium properties of the confined square-well fluid, and we also estimate its critical point properties, observing a decrease of the critical temperature in comparison to the bulk fluid.
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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 | 0.000 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.000 | 0.001 |
| Open science | 0.001 | 0.000 |
| 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".