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Molecular insight into structural and mechanical properties of Halloysite structure

2022· article· en· W4312041850 on OpenAlex

Why this work is in the frame

A frame that forgets how it found something cannot be audited. These are the routes that admitted this work.

affAt least one author lists a Canadian institution in the pinned OpenAlex snapshot.
fundA Canadian funder is recorded on the work.

Bibliographic record

VenueComputational Materials Science · 2022
Typearticle
Languageen
FieldMaterials Science
TopicClay minerals and soil interactions
Canadian institutionsCarleton University
FundersNatural Sciences and Engineering Research Council of Canada
KeywordsHalloysiteMaterials scienceZigzagScrollMolecular dynamicsModulusDeformation (meteorology)RADIUSUltimate tensile strengthComposite materialChemistryGeometryMechanical engineeringComputational chemistryMathematicsEngineeringComputer science

Abstract

fetched live from OpenAlex

In this study, we simulated the rolling mechanism of Halloysite by molecular dynamics (MD) under different conditions. We have illustrated that the transformation from slab Halloysite to scroll shape depends on the initial geometry, dimension and proper selection of the interatomic potential. Also, the molecular simulation was conducted to determine the mechanical properties of Halloysite under different conditions. The results show that the Elastic modulus of the armchair Nano scroll was higher than the zigzag with similar dimensions and that Young's modulus of both arrangements decreases with increased radius. Moreover, with an increasing radius (>20 Å), Young's modulus of a Halloysite nano-scroll approaches that of the Halloysite slab configuration. Finally, the tensile strain of a Halloysite nanosheet was 0.08 ± 0.04. The result of this study is a great help for understanding Halloysite, which can be used for designing nanocomposites.

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.

Full frame distilled prediction

Teacher imitation

Not calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.

metaresearch head score (Codex)0.000
metaresearch head score (Gemma)0.000
Version: codex-gemma-dda1882f352aValidation status: machine_predicted_unvalidated
Candidate categoriesnone
Consensus categoriesnone
DomainCandidate signal: none · Consensus signal: none
Study designCandidate signal: Bench or experimental · Consensus signal: Bench or experimental
GenreCandidate signal: Empirical · Consensus signal: Empirical
Teacher disagreement score0.022
Threshold uncertainty score0.835

Codex and Gemma teacher scores by category

CategoryCodexGemma
Metaresearch0.0000.000
Meta-epidemiology (narrow)0.0000.000
Meta-epidemiology (broad)0.0000.000
Bibliometrics0.0000.000
Science and technology studies0.0010.000
Scholarly communication0.0000.000
Open science0.0000.001
Research integrity0.0000.000
Insufficient payload (model declined to judge)0.0010.000

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.

Opus teacher head0.015
GPT teacher head0.256
Teacher spread0.241 · how far apart the two teachers sit on this one work
Validation statusscore_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from it