Curing and Cross-Linking Processes in the Poly(3,3-bis-azidomethyl oxetane)-tetrahydrofuran/Toluene Diisocyanate/Trimethylolpropane System: A Density Functional Theory and Accelerated ReaxFF Molecular Dynamics Investigation.

Chenglong Qiu, Jianfa Chen, Feicheng Huan, Shengwei Deng, Zihao Yao, Shibin Wang, Jianguo Wang

Abstract read

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Article in ACS omega, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.

0numbers the graph read from it

0cells of the map it votes in

3citing 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

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3 · Its place in the literature

Who cites it

3 citing papers in PubMed.

Modeling the potential energy surface by force fields for heterogeneous catalysis: classification, applications, and challenges.Chemical science · 2025
Review
Deciphering the Reaction Cycle Mechanisms and Key Reaction Factors of Monochlorosilane by Disproportionation of Dichlorosilane via Experiments and Density Functional Theory.ACS omega · 2025
Article
Molecular Simulation Study on the Impact of a Cross-Linked Network Structure on the Tensile Mechanical Properties of PBT Substrates.Materials (Basel, Switzerland) · 2025
Article

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5 · Who and what money

Authors and funding

7 authors.

Chenglong QiuInstitute of Industrial Catalysis, State Key Laboratory Breeding Base of Green-Chemical Synthesis Technology, College of Chemical Engineering, Zhejiang University of Technology, Hangzhou 310032, P. R. China.

Jianfa ChenShanghai Space Propulsion Technology Research Institute, Shanghai 201112, China.

Feicheng HuanInstitute of Industrial Catalysis, State Key Laboratory Breeding Base of Green-Chemical Synthesis Technology, College of Chemical Engineering, Zhejiang University of Technology, Hangzhou 310032, P. R. China.

Shengwei DengInstitute of Industrial Catalysis, State Key Laboratory Breeding Base of Green-Chemical Synthesis Technology, College of Chemical Engineering, Zhejiang University of Technology, Hangzhou 310032, P. R. China.

Zihao YaoInstitute of Industrial Catalysis, State Key Laboratory Breeding Base of Green-Chemical Synthesis Technology, College of Chemical Engineering, Zhejiang University of Technology, Hangzhou 310032, P. R. China.ORCID https://orcid.org/0000-0001-5259-6609

Shibin WangInstitute of Industrial Catalysis, State Key Laboratory Breeding Base of Green-Chemical Synthesis Technology, College of Chemical Engineering, Zhejiang University of Technology, Hangzhou 310032, P. R. China.ORCID https://orcid.org/0000-0003-4706-5138

Jianguo WangInstitute of Industrial Catalysis, State Key Laboratory Breeding Base of Green-Chemical Synthesis Technology, College of Chemical Engineering, Zhejiang University of Technology, Hangzhou 310032, P. R. China.ORCID https://orcid.org/0000-0003-2391-4529

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

The physical and chemical properties of solid propellant are influenced by the composition and structure of the binder, with its network structure being formed through curing and cross-linking reactions. Therefore, understanding the mechanisms of these reactions is crucial. In this study, we investigated the curing and cross-linking mechanisms of poly(3,3-bis-azidomethyl oxetane)-tetrahydrofuran (PBT), toluene diisocyanate (TDI), and trimethylolpropane (TMP) using a combination of density functional theory (DFT) calculations and accelerated ReaxFF molecular dynamics (MD) simulations. DFT calculations revealed that the steric effect of the -CH

Identifiers

PMID39100291

DOI10.1021/acsomega.4c04558

PMCPMC11292815

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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.