Numerical studies of nonlocal electrostatic effects on the sub-nanoscale
Bibliographic record
Abstract
We study nonlocal electrostatics in inhomogeneous dielectric environments on the sub-nanometer scale using a recently introduced polarization energy functional. This functional is able to generate a wavevector-dependent dielectric function ϵ(q) that reflects local correlations in the medium's polarization. Its longitudinal component either decays continuously from its macroscopic continuum value to one at large q, or additionally exhibits two poles with a negative band at intermediate wavevectors (overscreening), which is characteristic of polar fluids such as water. We show that the functional reproduces known nonlocal electrostatic effects: the pair potential between point charges or Born ions in water at distances less than 5 Å is strongly modified, and the Born solvation energy is found to either decrease or increase relative to its local electrostatics value, depending on which approximation is chosen for ϵ(q). We then apply the functional to geometries that can no longer be treated analytically, such as a molecular pore of finite length. In such an anisotropic dielectric background transverse correlations in the polarization field no longer vanish and can contribute to substantial modifications of the dielectric barrier for ion translocation in the regime of intermediate pore diameters of 6-10 Å.
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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 | 0.003 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.002 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.001 |
| 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".