Evidence map›Paper›PMID 38877313›Full record

ArticleJournal of molecular modeling2024

Theory guided engineering of zeolite adsorbents for acaricide residue adsorption from the environment.

Douglas Sifuna, Solomon Omwoma, Silas Lagat, Felix Okello, Favour A Nelson, Anthony Pembere

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PubMed Publisher
In one paragraph

Article in Journal of molecular modeling, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. It has been retracted, and should not be counted. Not yet cited in PubMed.

0numbers the graph read from it
0cells of the map it votes in
0citing papers in PubMed
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1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

0 citing papers in PubMed.

No citing paper in PubMed yet.

4 · The record

Corrections and comments

5 · Who and what money

Authors and funding

6 authors.

Douglas SifunaDepartment of Physical Sciences, Jaramogi Oginga Odinga University of Science and Technology, Bondo (Main) Campus, P.O. Box 210-40601, Bondo, Kenya.
Solomon OmwomaDepartment of Physical Sciences, Jaramogi Oginga Odinga University of Science and Technology, Bondo (Main) Campus, P.O. Box 210-40601, Bondo, Kenya.
Silas LagatDepartment of Physical Sciences, Jaramogi Oginga Odinga University of Science and Technology, Bondo (Main) Campus, P.O. Box 210-40601, Bondo, Kenya.
Felix OkelloDepartment of Physical Sciences, Jaramogi Oginga Odinga University of Science and Technology, Bondo (Main) Campus, P.O. Box 210-40601, Bondo, Kenya.
Favour A NelsonDepartment of Pure and Applied Chemistry, University of Calabar, Calabar, Nigeria.
Anthony PembereDepartment of Physical Sciences, Jaramogi Oginga Odinga University of Science and Technology, Bondo (Main) Campus, P.O. Box 210-40601, Bondo, Kenya. apembere@jooust.ac.ke.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

contextZeolites have attracted attention for their potential in adsorbing environmental contaminants. However, contaminants, such as acaricides used extensively in livestock production to control ticks and mites, have received limited exploration regarding their adsorption onto zeolite surfaces. This study aimed to identify the most appropriate zeolite frameworks for the adsorption of acaricide residues, deduce the mechanism underlying the adsorption process, and evaluate the impact of surface modification on the adsorption capabilities of zeolites.

methodsGrand Canonical Monte Carlo (GCMC) was used to screen the entire zeolite database to analyze their adsorption properties, where the cloverite zeolite framework (CLO) exhibits the highest adsorption capacity (percentage weight, 54%). Machine learning was employed to rank structural feature importance on adsorption. Density and helium void fraction appeared to be the most important structural features. Thus, engineering these features is of utmost significance in harvesting the desired acaricides. The second step involved engineering the structural and electronic properties of the shortlisted zeolite frameworks via cation substitution with suitable atoms. DFT calculations involving natural bond orbital (NBO) analysis and quantum theory of atoms in molecules (QTAIM) have been done to understand the influence of cation substitution on the electronic structure.

Indexed as

AcaricidesAdsorptionDopingMachine learningMonte Carlo simulationZeolites

Identifiers

PMID38877313

What OpenQuestion holds

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Registered trials

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.