A Drude Polarizable Model for Liquid Hydrogen Sulfide
Bibliographic record
Abstract
A polarizable force field for liquid hydrogen sulfide (H2S) has been developed based on the Drude oscillator model. This force field has been designed to be analogous to the SWM4-NDP water model; the model is rigid with point charges assigned to the H and S atoms and a lone pair on the bisector of ∠HSH in the molecular plane. Positions of the lone pair and the charges have been defined such that the model has a static dipole moment of 0.98 D, equal to the experimental value. Polarizability is incorporated by a charged (Drude) particle attached to the S atom through a harmonic potential. Intermolecular nonbonded forces are included by use of a Lennard-Jones potential between S atoms. The model was parametrized to reproduce the density, enthalpy of vaporization, and dielectric constant of pure H2S at 212 K and 1 atm. The calculated density, enthalpy of vaporization, shear viscosity coefficient, and self-diffusion coefficient are in good agreement with experiment over the temperature range 212-298 K along the liquid-vapor coexistence curve of liquid H2S. The radial distribution function calculated from this model is in good agreement with experimental diffraction data and ab initio molecular dynamics simulations.
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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 | 0.001 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.002 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.003 | 0.001 |
| Research integrity | 0.003 | 0.002 |
| Insufficient payload (model declined to judge) | 0.009 | 0.003 |
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".