Kinetic modeling of CL-20 decomposition by a chemical reaction neural network

Wang, He; Xu, Yabei; Wen, Mingjie; Wang, Wei; Chu, Qingzhao; Shi, Yan; Xu, Shuo; Chen, Dongping

doi:10.1016/j.jaap.2023.105860

Cited by 13 publications

(3 citation statements)

References 40 publications

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“…Because of this, CL-20 finds wide use in military activities. Compared to other nitroamines (RDX and HMX, for example), CL-20 has six N-NO 2 groups, resulting in more significant heat formation and density [222].…”

Section: The Mycoremediation Of Soils Impacted By War-like Activitiesmentioning

confidence: 99%

“…CL-20 is the highest-energy conventional explosive ingre tary purposes [221]. Because of this, CL-20 finds wide use in military activiti to other nitroamines (RDX and HMX, for example), CL-20 has six N-NO2 gro in more significant heat formation and density [222]. In turn, the primary military application of nitrocellulose is as a prope projectiles at high speed [223].…”

Section: The Mycoremediation Of Soils Impacted By War-like Activitiesmentioning

confidence: 99%

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A Review about the Mycoremediation of Soil Impacted by War-like Activities: Challenges and Gaps

Geris,

Malta,

Soares

et al. 2024

JoF

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(1) Background: The frequency and intensity of war-like activities (war, military training, and shooting ranges) worldwide cause soil pollution by metals, metalloids, explosives, radionuclides, and herbicides. Despite this environmentally worrying scenario, soil decontamination in former war zones almost always involves incineration. Nevertheless, this practice is expensive, and its efficiency is suitable only for organic pollutants. Therefore, treating soils polluted by wars requires efficient and economically viable alternatives. In this sense, this manuscript reviews the status and knowledge gaps of mycoremediation. (2) Methods: The literature review consisted of searches on ScienceDirect and Web of Science for articles (1980 to 2023) on the mycoremediation of soils containing pollutants derived from war-like activities. (3) Results: This review highlighted that mycoremediation has many successful applications for removing all pollutants of war-like activities. However, the mycoremediation of soils in former war zones and those impacted by military training and shooting ranges is still very incipient, with most applications emphasizing explosives. (4) Conclusion: The mycoremediation of soils from conflict zones is an entirely open field of research, and the main challenge is to optimize experimental conditions on a field scale.

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Section: The Mycoremediation Of Soils Impacted By War-like Activitiesmentioning

confidence: 99%

Section: The Mycoremediation Of Soils Impacted By War-like Activitiesmentioning

confidence: 99%

A Review about the Mycoremediation of Soil Impacted by War-like Activities: Challenges and Gaps

Geris,

Malta,

Soares

et al. 2024

JoF

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show abstract

“…JI and DENG used this approach to obtain reaction mechanisms from several chemical and biochemical engineering systems [11]. It has further been applied to biomass pyrolysis [3], decomposition of energetic materials [14][15][16], hydrogen as well as methane combustion [17], and HyChem models [18].…”

Section: Introductionmentioning

confidence: 99%

Robust Mechanism Discovery with Atom Conserving Chemical Reaction Neural Networks

Döppel,

Votsmeier

2023

Preprint

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Chemical reaction neural networks (CRNNs) established as the state-of-the-art tool for autonomous mechanism discovery. While they encode some fundamental physical laws, mass- and atom conservation are still violated. We enforce atom conservation by adding a dedicated neural network layer which can be interpreted as constraining the model to physically realizable stoichiometries. Using the standard test cases of the original CRNN paper, we show that the resulting atom conserving chemical reaction neural networks improve training stability and speed, offer robustness against noisy and missing data, and require less data overall. As a result, we anticipate increased model reliability and greater utilization of the potential of real-world data sets. We also discuss the potential of the new atom balance layer for other applications in combustion modeling and beyond, such as mechanism reduction and kinetic surrogate models for reactive flow simulations.

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Catalytic activity of graphene and hydroxy graphene nanosheets in the pyrolysis of CL-20 by ReaxFF-MD simulation

Gao,

Chen,

Guo

et al. 2025

Applied Surface Science

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Kinetic modeling of CL-20 decomposition by a chemical reaction neural network

Cited by 13 publications

References 40 publications

A Review about the Mycoremediation of Soil Impacted by War-like Activities: Challenges and Gaps

A Review about the Mycoremediation of Soil Impacted by War-like Activities: Challenges and Gaps

Robust Mechanism Discovery with Atom Conserving Chemical Reaction Neural Networks

Catalytic activity of graphene and hydroxy graphene nanosheets in the pyrolysis of CL-20 by ReaxFF-MD simulation

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