Algorithm to enforce uniform density in liquid atomistic subdomains with specular boundaries
Bibliographic record
Abstract
An important component in hybrid atomistic-continuum (HAC) modeling of liquids is the proper termination of the atomistic subdomain (ΩA). When the HAC model is based on the Schwarz domain decomposition method, the total number of particles in ΩA is conserved using specular boundaries in an overlap region, where information is exchanged with the continuum subdomain (ΩC). This non-periodic termination of ΩA fails to account for forces otherwise included in a periodic system, through the minimum image convention. The absence of such forces results in spurious density fluctuations adjacent to the specular boundaries. In this work, we present a new boundary force algorithm that establishes a uniform density profile at non-periodic boundaries of ΩA. We also examine the effects of the non-periodic termination of ΩA on the liquid properties. The algorithm relies on force measurements carried out over a spatially discretized atomistic subdomain. It is relatively straightforward to implement and can be seamlessly extended to higher dimensions.
Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.
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) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.002 | 0.001 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.004 | 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".