Molecular dynamics simulation for investigating and assessing reaction conditions between carboxylated polyethersulfone and polyethyleneimine
Bibliographic record
Abstract
Abstract Recently, nano‐filtration membranes are made by the reaction between a reactive functional group on the surface of a tight ultrafiltration membrane and a charged branched polymer. This reaction makes the selective layer of the nanofiltration membrane, which plays an essential role in membrane performance. A molecular dynamics simulation with a reactive force field was used to investigate the reaction of carboxylated polyethersulfone as the functional group of the ultrafiltration membrane with polyethyleneimine. Experimental elucidation of the reaction between the PEI amine and carboxyl groups is challenging, and an MD simulation was thus employed. Furthermore, the simulation results show that the PEI and carboxylated polyethersulfone polymers react with each other in a temperature‐dependent manner. While no reaction occurs at 298 K, carboxylated polyethersulfone and PEI begin to react when the temperature is increased from 298 to 323 K. Furthermore, a reversible reaction was observed with a subsequent increase in temperature to 353 K.
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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) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.000 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.004 | 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".