Comparative thermodynamic analysis of CO<sub>2</sub> based dimethyl carbonate synthesis routes
Bibliographic record
Abstract
Abstract The chemical equilibrium analysis of various possible reactions involved in the five CO2‐based routes for the synthesis of dimethyl carbonate (DMC), a green chemical reagent, was performed in the present study. The variation of the molar Gibbs free energy change with temperature for the major reactions of DMC synthesis in all five routes was studied in the specified temperature range of 298.15 K‐453.15 K and at both 1 bar and 28 bar pressures (1 bar = 105 Pa) to observe the thermodynamic favourability of all routes. To observe the temperature effect, the molar heat capacities for various compounds were estimated in terms of temperature. A second‐order group additivity method called the Ruzicka‐Domalski method was used to estimate these heat capacity values. The major reactions of DMC synthesis in urea methanolysis, EC transesterification, PC transesterification, and direct CO2 synthesis routes were compared by investigating the effect of temperature (in the range of 298.15 K‐453.15 K) on the chemical equilibrium constants and the equilibrium conversions of methanol at a constant pressure of 28 bar. The one‐pot propylene oxide (PO) synthesis route was observed to be better among all the five CO2 based routes when it was compared with respect to values of the chemical equilibrium constant and equilibrium conversion of methanol at standard conditions. The reliability of the EC transesterification route was found better among all the routes at initial conditions (T = 298.15 K; P = 28 bar). While the urea methanolysis route was found as least favourable at initial conditions.
Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.
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) | 0.000 | 0.000 |
| Bibliometrics | 0.001 | 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) | 0.002 | 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".