Study of Temperature Effect on Far-Infrared Spectra of Liquid H<sub>2</sub>O and D<sub>2</sub>O by Analytical Theory and Molecular Dynamic Simulations
Bibliographic record
Abstract
The results of a combined study of dielectric loss (epsilon"(nu)) and power-absorption coefficient (alpha(nu)) are reported. The epsilon"(nu) and alpha(nu) values are obtained for liquid water (H2O) and heavy water (D2O) using analytical modeling and the molecular dynamics (MD) simulations method. The calculated spectra span the microwave and far-infrared (FIR) region. The temperature range probed is 220-355 K. Appropriate parametrization of the analytical model for liquid water enables the quantitative description of the dielectric spectra over the frequency range of 0-1000 cm-1. An excellent agreement between the calculated spectra and the experimental data demonstrates the accuracy of the applied analytical approximations. The spectra obtained using the MD simulations agree rather qualitatively with the experimental epsilon"(nu) and alpha(nu) dependences. The observed spectra are interpreted in terms of four molecular mechanisms that have been recently described [J. Phys. Chem. A 2006, 110, 9361].
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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 | 0.000 | 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 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".