Molecular simulation of multicomponent reaction and phase equilibria in MTBE ternary system
Bibliographic record
Abstract
Abstract Reaction and phase equilibria in the isobutene + methanol + MTBE ternary system were studied using the reaction‐ensemble Monte Carlo (REMC) simulation method. The system was modeled at the molecular level by an OPLS force field. No adjustable binary cross‐interaction parameters or mixture data of any kind were used in the simulation model, and only vapor‐pressure data for the pure components was required as input. The REMC method also computes excess internal energies and molar volumes as a biproduct of the simulations. Both the nonreacting and reacting ternary systems were considered over the temperature range of practical interest at 5 bar. Results are compared with the calculations using two conventional thermodynamic approaches: the Wilson and UNIFAC free‐energy models for the liquid phase, together with a truncated virial equation of state for the gas phase in both cases. Computer simulation results were similar to those of the thermodynamic approaches, and they are arguably more accurate.
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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 | 0.000 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.000 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| 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".