Development of a Theory Describing the Radius of Gyration of Polymers in Solution Based on the Integral Equation Theory of Molecular Liquids
Bibliographic record
Abstract
A novel theoretical framework has been developed to predict the radius of gyration of polymers in solution. The approach is based on the mean-field theory proposed by Flory, which formulates the free energy as a function of the radius of gyration, incorporating both short-range intrachain correlations and long-range intermonomer interactions. The persistence length, representing the local chain flexibility, is evaluated using the three-dimensional reference interaction site model self-consistent field (3D-RISM-SCF) method, based on the solvent-dependent dihedral free energy profiles obtained from poly(ethylene glycol) (PEG) model compounds. The excluded volume, accounting for long-range interactions between distant monomer pairs, is calculated using the polymer RISM (PRISM) theory. The excluded volume contribution is further decomposed into the direct and indirect terms, and their behavior is analyzed using solvent distribution functions. The method was applied to PEG in aqueous and methanolic solutions. The predicted radius of gyration was found to be larger in water than in methanol, reflecting the existence of stronger polymer-solvent interactions in the former. The results are compared with previous experimental and theoretical studies, and the reliability of the proposed methodology is considered.
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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 | 0.001 | 0.002 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.002 |
| Scholarly communication | 0.001 | 0.002 |
| Open science | 0.002 | 0.001 |
| Research integrity | 0.002 | 0.002 |
| Insufficient payload (model declined to judge) | 0.001 | 0.001 |
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".