Evidence map›Paper›PMID 40299151›Full record

ArticleJournal of molecular modeling2025

Simulation study of chemical looping with oxygen uncoupling of municipal solid waste tar model compounds by ReaxFF molecular dynamics.

Zhihan Lu, Yousheng Lin, Runhua Ye, Ya Ge, Qing He

Abstract read
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In one paragraph

Article in Journal of molecular modeling, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

0numbers the graph read from it
0cells of the map it votes in
1citing papers in PubMed
–field-weighted citation impact
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

1 citing paper in PubMed.

  1. Article
4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

5 authors.

Zhihan LuGuangdong Provincial Key Laboratory of Multi-Energy Distributed Energy Systems, School of Chemical Engineering and Energy Technology, Dongguan University of Technology, Dongguan, 523808, China.
Yousheng LinGuangdong Provincial Key Laboratory of Multi-Energy Distributed Energy Systems, School of Chemical Engineering and Energy Technology, Dongguan University of Technology, Dongguan, 523808, China. linys@dgut.edu.cn.
Runhua YeGuangdong Provincial Key Laboratory of Multi-Energy Distributed Energy Systems, School of Chemical Engineering and Energy Technology, Dongguan University of Technology, Dongguan, 523808, China.
Ya GeGuangdong Provincial Key Laboratory of Multi-Energy Distributed Energy Systems, School of Chemical Engineering and Energy Technology, Dongguan University of Technology, Dongguan, 523808, China.
Qing HeGuangdong Provincial Key Laboratory of Multi-Energy Distributed Energy Systems, School of Chemical Engineering and Energy Technology, Dongguan University of Technology, Dongguan, 523808, China.

Funding

Basic and Applied Basic Research Foundation of Guangdong Province 2023A1515011333Guangdong Provincial University Innovation Team Project 2023KCXTD038National Natural Science Foundation of China 52106081National Natural Science Foundation of China 52306132
6 · The paper itself

Abstract

contextThe chemical looping with oxygen uncoupling (CLOU) technology offers a low-carbon approach for municipal solid waste (MSW) management. However, tar generated from MSW pyrolytic-gasification can impair the cyclic reactivity of oxygen carriers (OCs). This study uses reactive force field molecular dynamics (ReaxFF MD) simulations to examine the interactions between three tar model compounds (toluene, phenol, and naphthalene) and CuO OCs during CLOU. The results indicate that tar initially undergoes thermal cracking, while CuO releases small amounts of O radicals that facilitate the reaction. The oxygen release rate and capacity of CuO are strongly influenced by temperature. All three tar compounds produce intermediate C

methodsThe models of MSW tar compounds and CuO are constructed using Materials Studio (MS) and are preliminarily optimized with the Forcite module. ReaxFF MD calculations are conducted using the ReaxFF module within the Amsterdam Modeling Suite (AMS) computational platform, employing force field parameters of C/H/O/N/S/Mg/P/Na/Cu/Cl. The temperature control is maintained using the Nose-Hoover chain (NHC) thermostat. The first-order Arrhenius equation is utilized to calculate the activation energy of the reaction process.

Indexed as

Chemical looping with oxygen uncouplingKinetic analysisMunicipal solid wasteReaxFF molecular dynamicsTar model compounds

Identifiers

PMID40299151

What OpenQuestion holds

Textmetadata
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Registered trials

None linked

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.