Results 31 to 40 of about 13,754,171 (302)

PNNARMA model: an alternative to phenomenological models in chemical reactors [PDF]

, 2001
This paper is focused on the development of non-linear neural models able to provide appropriate predictions when acting as process simulators. Parallel identification models can be used for this purpose.
J.M. Zaldı́var, Zaldívar, J.M., Galván, Inés M., I.M. Galván, P. Isasi, Isasi, Pedro   +5 more
core   +1 more source

Suppressing Chaos for a Fractional-Order Chaotic Chemical Reaction Model via PDζ Controller

Journal of Mathematics, 2022
In this work, based on the earlier publications, we build a new fractional-order chemical reaction model. Computer simulations manifest that the fractional-order chemical reaction model presents chaotic behavior under a certain parameter condition.
Hui Wang
doaj   +1 more source

Machine Learning of Reaction Properties via Learned Representations of the Condensed Graph of Reaction

, 2022
The estimation of chemical reaction properties such as activation energies, rates, or yields is a central topic of computational chemistry. In contrast to molecular properties, where machine learning approaches such as graph convolutional neural networks
Green, William H., Green Jr, William H, Heid, Esther   +2 more
core   +1 more source

A deep learning framework for accurate reaction prediction and its application on high-throughput experimentation data

Journal of Cheminformatics, 2023
In recent years, it has been seen that artificial intelligence (AI) starts to bring revolutionary changes to chemical synthesis. However, the lack of suitable ways of representing chemical reactions and the scarceness of reaction data has limited the ...
Baiqing Li, Shimin Su, Chan Zhu, Jie Lin, Xinyue Hu, Lebin Su, Zhunzhun Yu, Kuangbiao Liao, Hongming Chen   +8 more
doaj   +1 more source

Chemical reaction kinetics based models for describing evolution of one-dimensional expansion with time

Yantu gongcheng xuebao, 2020
Two models for describing the evolution of one-dimensional expansion of expansive soils with time are derived based on the second-order chemical reaction kinetic equation, namely, hyperbolic model and Logistic model.
ZOU Wei-lie 1, 2, YE Yun-xue 3, HAN Zhong 2
doaj   +1 more source

The importance of chemical mechanisms in sonochemical modelling

Ultrasonics Sonochemistry, 2022
A state-of-the-art chemical mechanism is introduced to properly describe chemical processes inside a harmonically excited spherical bubble placed in water and saturated with oxygen.
Csanád Kalmár, Tamás Turányi, István Gy. Zsély, Máté Papp, Ferenc Hegedűs   +4 more
doaj   +1 more source

Chemical reaction mechanisms and models of energetic materials: A perspective

Energetic Materials Frontiers
Energetic materials (EMs) are a kind of metastable functional materials with certain potential barriers, overcoming which can quickly release the energy stored in EMs.
Li Meng, Qing-guan Song, Chuang Yao, Lei Zhang, Si-ping Pang   +4 more
doaj   +1 more source

Generative LLMs in Organic Chemistry: Transforming Esterification Reactions into Natural Language Procedures

Applied Sciences, 2023
This paper presents a novel approach to predicting esterification procedures in organic chemistry by employing generative large language models (LLMs) to interpret and translate SMILES molecular notation into detailed procedural texts of synthesis ...
Mantas Vaškevičius, Jurgita Kapočiūtė-Dzikienė, Liudas Šlepikas   +2 more
doaj   +1 more source

Stationary Multiple Spots for Reaction-Diffusion Systems [PDF]

, 2007
In this paper, we review analytical methods for a rigorous study of the existence and stability of stationary, multiple spots for reaction-diffusion systems.
Winter, M, Juncheng Wei, Matthias Winter, Wei, J   +3 more
core   +1 more source

Protein pyrophosphorylation by inositol pyrophosphates — detection, function, and regulation

FEBS Letters, EarlyView.
Protein pyrophosphorylation is an unusual signaling mechanism that was discovered two decades ago. It can be driven by inositol pyrophosphate messengers and influences various cellular processes. Herein, we summarize the research progress and challenges of this field, covering pathways found to be regulated by this posttranslational modification as ...
Sarah Lampe, Tanmay Kumar Mohanty, Rashna Bhandari, Dorothea Fiedler   +3 more
wiley   +1 more source