Predictions of thermodynamic properties of energetic materials using COSMO-RS
Why this work is in the frame
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Bibliographic record
Abstract
In this work, conductor-like screening for real solvents (COSMO-RS) calculations were carried out using COSMOtherm program in conjunction with Gaussian03 packages. The objective was to predict thermodynamic properties for two nitrogen-rich energetic materials which are less harmful for the environment than the conventional ones, namely 3,6-di(hydrazino)-1,2,4,5- tetrazine (DHT) and 3,3’-azo-bis(6-amino-1,2,4,5-tetrazine) (DAAT) for which no experimental data are available to our best knowledge. COSMO-RS approach is a combination of quantum chemical and statistical thermodynamic basis, which allow a physically meaningful description of molecular interactions between pure molecules and solvents in solution. Recently, this approach has been used for the prediction of an enormous number of physicochemical properties especially aqueous solubility, Henry’s law constant, vapor pressure and partition coefficient. The vapor pressure of pure compounds is one of the most important thermodynamic properties required for the chemical process design as well as for the fate assessment of pollutants in the environment. To validate the accuracy of COSMO-RS approach for the two molecules of interest, six reference energetic molecules have been studied, for which experimental data are available, such as cyclotetramethylene-tetranitramine (HMX), 2,4,6-trinitrotoluene (TNT), cyclotrimethylenetrinitramine (RDX), 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20), 1,1-diamino-2,2-dinitroethylene (FOX-7) and n-methyl-p-nitroaniline (MNA). From predicted results, a good agreement has been noted. DAAT molecule shows a lower volatility in the medium so that a low detectability compared to the DHT and other reference molecules. Both DHT and DAAT showed negative logarithmic values of Octanol-Water partition coefficients, this means that they don’t have the tendency to enhance the bioaccumulation process in soils.
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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) | 0.000 | 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 it