Solvation structure and gelation ability of polyelectrolytes: predictions by quantum chemistry methods and integral equation theory of molecular liquids
Bibliographic record
Abstract
Solvation structure and gelation ability of novel oligomeric electrolyte poly(pyridinium-1,4-diyliminocarbonyl-1,4-phenylenemethylene chloride) (1·Cl) as well as its derivatives 1·X obtained by counterion substitution: X - = BF 4 -, PF 6 -, TFSA -, I -, SCN -, DCA -, ClO 4 -, SO 3CF 3 - have been studied by quantum chemistry methods and integral equation theory of molecular liquids. The interaction energy, ΔEtot, between the counterions and polymer chains has been estimated in the frame of density functional theory and COSMO model. The calculations show that ΔEtot for gel forming polyelectrolytes has rather high values. For cases when gel formation is not observed experimentally, calculated ΔEtot have generally lower values. The excess chemical potential of ions (xμion) in water, methanol, dimethylsulfoxide and acetonitrile at infinite dilution has been estimated by means of the integral equation theory of molecular liquids, 1D-RISM-KH. According to the xμion values obtained, the higher gelation ability is observed for 1·X in which counterions X - have the higher absolute values of the solvation free energies. The threedimensional solvation structure of 1·Cl in aqueous solution has been analyzed by means of 3D-RISM-KH approach. © 2011 Published by Elsevier Ltd.
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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) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.001 |
| 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 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".